Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PBE1PBE_opt_chlorobenzene.com Output=isavuconazole_2113413_PBE1PBE_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-110290.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= 110292. 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 28-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=chlorobenzene) ---------------------------------------------------------------------- 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=14,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 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=14,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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. Restarting incremental Fock formation. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09613585 A.U. after 22 cycles NFock= 22 Conv=0.17D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11312 -24.80026 -24.79999 -19.27281 -14.49837 Alpha occ. eigenvalues -- -14.43620 -14.42895 -14.41292 -14.39705 -10.35161 Alpha occ. eigenvalues -- -10.33945 -10.32870 -10.32257 -10.31674 -10.31308 Alpha occ. eigenvalues -- -10.30480 -10.30155 -10.30069 -10.29797 -10.29201 Alpha occ. eigenvalues -- -10.28520 -10.28345 -10.28174 -10.27484 -10.27366 Alpha occ. eigenvalues -- -10.27071 -10.26535 -10.25618 -10.25027 -10.23212 Alpha occ. eigenvalues -- -8.08039 -6.01722 -6.01356 -6.01139 -1.26084 Alpha occ. eigenvalues -- -1.25574 -1.12227 -1.10535 -1.03107 -0.94703 Alpha occ. eigenvalues -- -0.94371 -0.91730 -0.90256 -0.87966 -0.86350 Alpha occ. eigenvalues -- -0.86103 -0.83499 -0.80166 -0.80024 -0.77622 Alpha occ. eigenvalues -- -0.76947 -0.74514 -0.69598 -0.68387 -0.65769 Alpha occ. eigenvalues -- -0.65660 -0.64154 -0.63532 -0.62460 -0.61521 Alpha occ. eigenvalues -- -0.59906 -0.58871 -0.57338 -0.56558 -0.55829 Alpha occ. eigenvalues -- -0.54768 -0.53817 -0.52391 -0.51929 -0.51213 Alpha occ. eigenvalues -- -0.49751 -0.48971 -0.48662 -0.48019 -0.47684 Alpha occ. eigenvalues -- -0.47011 -0.46279 -0.45956 -0.45377 -0.45315 Alpha occ. eigenvalues -- -0.44472 -0.44177 -0.43510 -0.43130 -0.42829 Alpha occ. eigenvalues -- -0.42344 -0.40509 -0.40296 -0.39301 -0.38763 Alpha occ. eigenvalues -- -0.38555 -0.38148 -0.37818 -0.36666 -0.35555 Alpha occ. eigenvalues -- -0.34965 -0.33875 -0.33481 -0.32814 -0.32155 Alpha occ. eigenvalues -- -0.30898 -0.29911 -0.29287 -0.28312 -0.27412 Alpha occ. eigenvalues -- -0.26892 -0.24939 -0.19515 Alpha virt. eigenvalues -- -0.15590 -0.07383 -0.02551 -0.01630 0.00127 Alpha virt. eigenvalues 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eigenvalues -- 0.59133 0.59530 0.59794 0.60171 0.60490 Alpha virt. eigenvalues -- 0.60994 0.61848 0.62479 0.62931 0.63093 Alpha virt. eigenvalues -- 0.64406 0.64913 0.65557 0.66061 0.66291 Alpha virt. eigenvalues -- 0.66779 0.67297 0.67418 0.67980 0.68936 Alpha virt. eigenvalues -- 0.70902 0.71063 0.71397 0.72050 0.72856 Alpha virt. eigenvalues -- 0.72987 0.73582 0.74403 0.75272 0.76299 Alpha virt. eigenvalues -- 0.76611 0.77596 0.77892 0.78311 0.79037 Alpha virt. eigenvalues -- 0.79241 0.79677 0.80274 0.80621 0.81124 Alpha virt. eigenvalues -- 0.82628 0.82964 0.83328 0.83881 0.84000 Alpha virt. eigenvalues -- 0.84757 0.85169 0.86415 0.86603 0.87119 Alpha virt. eigenvalues -- 0.87483 0.88235 0.88659 0.89127 0.89533 Alpha virt. eigenvalues -- 0.90375 0.90782 0.91236 0.91921 0.93007 Alpha virt. eigenvalues -- 0.93504 0.94582 0.94949 0.95655 0.96907 Alpha virt. eigenvalues -- 0.97501 0.98718 0.99506 1.00082 1.01276 Alpha virt. eigenvalues -- 1.02027 1.03206 1.04795 1.05924 1.06562 Alpha 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3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017473 4 O 0.000000 0.000000 0.004291 0.007901 -0.000000 0.002698 5 H 0.000000 0.000000 -0.000157 0.000460 -0.000000 -0.000034 6 N 0.000000 -0.041477 -0.029927 0.000015 0.000000 -0.000000 7 N 0.000000 -0.048114 0.002947 -0.000051 -0.000000 -0.000008 8 N 0.000000 0.005444 -0.041805 0.000144 -0.000000 0.000031 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001088 10 N 0.893420 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.405358 0.005695 -0.000012 0.000000 -0.000000 12 C 0.000000 0.006100 0.392155 0.000739 -0.000000 -0.000005 13 C 0.000000 -0.000132 0.002069 -0.000760 0.000001 -0.001396 14 C 0.000000 0.000003 -0.000282 -0.008955 0.000013 -0.023764 15 C -0.000000 0.000003 0.000099 -0.042821 0.000498 -0.009049 16 C 0.000000 0.000005 0.000049 0.360282 0.005086 -0.000221 17 C -0.000000 0.000002 0.000000 -0.016526 -0.043629 0.000010 18 C -0.000000 0.000000 0.000000 0.006051 0.368087 -0.000015 19 C -0.000000 0.000000 0.000000 0.000086 -0.030735 0.000186 20 C 0.000000 -0.000000 -0.000005 0.003276 0.002744 -0.000108 21 C -0.000000 -0.000000 0.000037 0.000599 0.000003 0.350783 22 C 0.000000 -0.000000 -0.000000 -0.000016 -0.000000 -0.027088 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000049 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000426 25 C 0.001072 0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005061 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040661 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.247500 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040686 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004644 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.658828 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.507445 -0.000105 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000105 0.475801 0.000073 0.000000 -0.000001 34 H -0.000000 0.000000 0.000073 0.528230 -0.000130 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000130 0.538599 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.471434 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000195 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005076 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005253 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000171 -0.000000 -0.000000 0.000000 -0.000000 0.000082 42 H 0.000000 -0.000021 -0.000092 -0.000001 -0.000000 0.000493 43 H 0.000000 0.000005 0.001025 -0.000007 -0.000000 0.000116 37 38 39 40 41 42 1 S -0.026618 -0.000000 -0.000000 -0.000000 0.000094 -0.000022 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.012176 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002880 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000203 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000176 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.004681 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029620 9 N 0.003799 0.000021 0.000001 -0.000004 0.015932 0.000002 10 N 0.000000 -0.000000 0.000529 0.000502 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000052 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 0.375224 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.029889 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005850 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000061 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000084 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001116 21 C -0.000076 0.000000 0.000000 -0.000000 -0.000037 -0.000696 22 C 0.002492 -0.000002 -0.000000 0.000000 -0.000315 0.000155 23 C 0.361553 0.004252 0.000005 0.000001 0.000582 0.000000 24 C -0.006548 -0.010066 -0.000164 -0.000158 -0.011189 0.000000 25 C -0.004613 -0.035354 0.002615 0.002791 -0.038852 0.000000 26 C 0.002306 0.374208 -0.027082 0.000472 0.004301 0.000000 27 C 0.000069 -0.029681 0.380409 0.003818 0.000426 -0.000000 28 C 0.000001 0.003336 -0.038314 -0.039349 0.003393 0.000000 29 C 0.000001 0.000495 0.003736 0.381096 -0.031832 -0.000000 30 C -0.000170 0.004258 0.000533 -0.027151 0.378164 -0.000000 31 C 0.000000 -0.000195 -0.005076 -0.005253 -0.000171 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000021 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000092 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 0.000082 0.000493 37 H 0.441417 0.002520 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002520 0.527553 -0.004091 0.000014 -0.000129 0.000000 39 H -0.000002 -0.004091 0.508393 -0.000129 0.000014 0.000000 40 H 0.000000 0.000014 -0.000129 0.508928 -0.003948 0.000000 41 H -0.000008 -0.000129 0.000014 -0.003948 0.507124 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485516 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016826 43 1 S 0.000961 2 F -0.000000 3 F 0.000133 4 O -0.001415 5 H -0.000298 6 N 0.000109 7 N 0.002534 8 N -0.036735 9 N -0.000023 10 N 0.000000 11 C -0.000215 12 C -0.000840 13 C 0.387518 14 C -0.041120 15 C 0.005929 16 C 0.000015 17 C -0.000001 18 C 0.000000 19 C -0.000001 20 C 0.000008 21 C -0.002354 22 C 0.001022 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 0.001025 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 -0.016826 43 H 0.505162 Mulliken charges: 1 1 S 0.406963 2 F -0.296290 3 F -0.304945 4 O -0.564556 5 H 0.354011 6 N -0.511008 7 N -0.280929 8 N -0.305409 9 N -0.500947 10 N -0.516753 11 C 0.187385 12 C 0.285107 13 C -0.072386 14 C 0.147507 15 C -0.023374 16 C -0.230739 17 C 0.349189 18 C -0.225860 19 C -0.161185 20 C 0.316486 21 C -0.079791 22 C 0.045131 23 C -0.364807 24 C 0.289832 25 C 0.046597 26 C -0.151891 27 C -0.115028 28 C 0.039787 29 C -0.109352 30 C -0.134586 31 C 0.281518 32 H 0.165483 33 H 0.188100 34 H 0.162218 35 H 0.159346 36 H 0.212556 37 H 0.223878 38 H 0.162860 39 H 0.178624 40 H 0.178370 41 H 0.176369 42 H 0.197220 43 H 0.195300 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.406963 2 F -0.296290 3 F -0.304945 4 O -0.210545 6 N -0.511008 7 N -0.280929 8 N -0.305409 9 N -0.500947 10 N -0.516753 11 C 0.352868 12 C 0.473207 13 C 0.320134 14 C 0.147507 15 C -0.023374 16 C -0.068521 17 C 0.349189 18 C -0.066514 19 C -0.161185 20 C 0.316486 21 C 0.132765 22 C 0.045131 23 C -0.140929 24 C 0.289832 25 C 0.046597 26 C 0.010969 27 C 0.063596 28 C 0.039787 29 C 0.069018 30 C 0.041783 31 C 0.281518 Electronic spatial extent (au): = 101889.9054 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2008 Y= -8.2914 Z= 4.8674 Tot= 9.6166 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.8056 YY= -298.4013 ZZ= -196.6360 XY= -8.2835 XZ= 35.3871 YZ= -41.9466 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.1420 YY= -72.4537 ZZ= 29.3117 XY= -8.2835 XZ= 35.3871 YZ= -41.9466 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.5029 YYY= -5430.8147 ZZZ= -5266.8209 XYY= -518.8827 XXY= -1394.3877 XXZ= -1161.4810 XZZ= 34.9473 YZZ= -2376.8584 YYZ= -2038.0890 XYZ= 183.9678 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7778.0854 YYYY= -78361.0082 ZZZZ= -110657.3457 XXXY= -8332.0326 XXXZ= -5433.8233 YYYX= -10057.0797 YYYZ= -37568.9158 ZZZX= -1199.9981 ZZZY= -52113.5953 XXYY= -12337.8675 XXZZ= -12542.4195 YYZZ= -35881.1783 XXYZ= -9063.4699 YYXZ= -965.7781 ZZXY= -133.7472 N-N= 2.805172138110D+03 E-N=-9.715017274820D+03 KE= 1.741000590144D+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 -0.001227770 0.001423846 0.003901480 2 9 -0.001444429 -0.002266742 -0.002379067 3 9 0.002533280 0.002201594 0.002232024 4 8 -0.002938645 0.001748904 -0.000043162 5 1 0.002932435 -0.000721788 -0.000315894 6 7 0.000256980 0.001270599 -0.001965326 7 7 0.000045226 -0.001655151 -0.000230794 8 7 -0.000457156 -0.001797371 -0.001465042 9 7 -0.000435122 0.000268203 0.001991946 10 7 -0.000218000 0.000324784 0.000765582 11 6 0.000692539 0.001486654 -0.003047200 12 6 -0.001038908 0.000218190 0.004941873 13 6 0.000933662 0.000610916 0.003282864 14 6 -0.001467938 -0.004062041 -0.001131497 15 6 0.002067531 0.000640827 0.002109156 16 6 0.000553426 -0.001256143 -0.001371774 17 6 0.000799602 0.002883303 0.002689020 18 6 -0.001031787 -0.005020346 -0.000044934 19 6 0.002481601 0.011101585 0.001931230 20 6 -0.005477325 -0.007230705 -0.005236189 21 6 0.000064408 0.000183616 0.001343010 22 6 0.000389830 -0.002695751 -0.001630340 23 6 0.001584462 -0.002868502 -0.004773737 24 6 0.000057981 0.004446510 -0.000681902 25 6 -0.000282837 0.000321162 0.000634943 26 6 0.000328070 -0.001707396 -0.000350198 27 6 -0.000255125 -0.000675294 0.001386580 28 6 0.000322945 -0.000606013 -0.001051652 29 6 -0.000227400 0.001983907 0.000143995 30 6 0.000026969 0.000357175 -0.000199215 31 6 0.000356882 -0.000432803 -0.001282662 32 1 0.000043074 0.000057655 -0.000010034 33 1 0.000090955 0.000542100 0.000245281 34 1 -0.000358712 0.000175842 0.000871309 35 1 0.000157242 0.000000097 -0.000434605 36 1 0.000328860 0.000183597 -0.000047890 37 1 0.000240161 -0.000078918 -0.000328383 38 1 -0.000241484 0.000566971 0.000386973 39 1 0.000162304 -0.000134586 -0.000654192 40 1 0.000152133 -0.000285569 -0.000466263 41 1 -0.000238120 0.000252030 0.000648995 42 1 0.000043203 -0.000444385 0.000290557 43 1 -0.000305002 0.000689436 -0.000654870 ------------------------------------------------------------------- Cartesian Forces: Max 0.011101585 RMS 0.002045800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006661687 RMS 0.001086127 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=-1.02802599D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03432457 RMS(Int)= 0.00049234 Iteration 2 RMS(Cart)= 0.00077290 RMS(Int)= 0.00001456 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00001455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35590 -0.00146 0.00000 -0.00523 -0.00523 3.35068 R2 3.21010 -0.00440 0.00000 -0.01230 -0.01231 3.19779 R3 2.52925 0.00351 0.00000 0.00609 0.00609 2.53534 R4 2.56311 0.00402 0.00000 0.00748 0.00748 2.57059 R5 1.83227 -0.00277 0.00000 -0.00517 -0.00517 1.82711 R6 2.66746 -0.00099 0.00000 -0.00225 -0.00225 2.66521 R7 2.56706 0.00021 0.00000 0.00072 0.00073 2.56779 R8 2.48652 0.00378 0.00000 0.00612 0.00612 2.49264 R9 2.55225 0.00108 0.00000 0.00166 0.00166 2.55390 R10 2.49260 0.00041 0.00000 0.00072 0.00072 2.49332 R11 2.55000 -0.00253 0.00000 -0.00482 -0.00482 2.54518 R12 2.71645 0.00134 0.00000 0.00335 0.00335 2.71981 R13 2.52493 0.00110 0.00000 0.00196 0.00196 2.52689 R14 2.54130 -0.00221 0.00000 -0.00385 -0.00384 2.53746 R15 2.19514 0.00086 0.00000 0.00068 0.00068 2.19582 R16 2.04419 0.00004 0.00000 0.00011 0.00011 2.04430 R17 2.04270 -0.00035 0.00000 -0.00096 -0.00096 2.04174 R18 2.92038 0.00012 0.00000 0.00044 0.00044 2.92083 R19 2.05778 -0.00038 0.00000 -0.00107 -0.00107 2.05671 R20 2.06828 -0.00096 0.00000 -0.00280 -0.00280 2.06547 R21 2.96636 0.00021 0.00000 0.00082 0.00082 2.96717 R22 2.78523 -0.00016 0.00000 -0.00044 -0.00044 2.78479 R23 2.64224 -0.00060 0.00000 -0.00154 -0.00156 2.64069 R24 2.63719 0.00058 0.00000 0.00131 0.00131 2.63849 R25 2.62190 -0.00021 0.00000 -0.00072 -0.00073 2.62118 R26 2.04832 -0.00022 0.00000 -0.00062 -0.00062 2.04770 R27 2.64455 0.00051 0.00000 0.00107 0.00108 2.64563 R28 2.58792 0.00442 0.00000 0.00886 0.00887 2.59679 R29 2.05760 0.00014 0.00000 0.00040 0.00040 2.05800 R30 2.57365 0.00169 0.00000 0.00346 0.00347 2.57712 R31 2.62183 -0.00164 0.00000 -0.00342 -0.00342 2.61841 R32 2.05016 0.00018 0.00000 0.00051 0.00051 2.05067 R33 2.63287 0.00312 0.00000 0.00666 0.00665 2.63952 R34 2.04407 -0.00016 0.00000 -0.00044 -0.00044 2.04363 R35 2.78003 -0.00001 0.00000 -0.00004 -0.00004 2.77999 R36 2.64663 0.00050 0.00000 0.00109 0.00109 2.64772 R37 2.64748 0.00079 0.00000 0.00173 0.00173 2.64920 R38 2.61786 -0.00036 0.00000 -0.00074 -0.00074 2.61712 R39 2.05192 -0.00064 0.00000 -0.00180 -0.00180 2.05012 R40 2.64701 0.00055 0.00000 0.00121 0.00121 2.64823 R41 2.05066 -0.00044 0.00000 -0.00123 -0.00123 2.04943 R42 2.64724 0.00050 0.00000 0.00111 0.00111 2.64835 R43 2.70224 -0.00054 0.00000 -0.00131 -0.00131 2.70093 R44 2.61763 -0.00069 0.00000 -0.00145 -0.00145 2.61618 R45 2.05088 -0.00037 0.00000 -0.00103 -0.00103 2.04985 R46 2.04977 -0.00037 0.00000 -0.00105 -0.00105 2.04872 A1 1.55260 -0.00003 0.00000 -0.00064 -0.00066 1.55194 A2 1.88778 0.00223 0.00000 0.01386 0.01386 1.90164 A3 1.78502 0.00098 0.00000 0.00563 0.00563 1.79066 A4 1.78229 0.00189 0.00000 0.00702 0.00702 1.78931 A5 1.91464 -0.00012 0.00000 -0.00129 -0.00129 1.91335 A6 2.10542 0.00129 0.00000 0.00561 0.00561 2.11103 A7 2.26193 -0.00117 0.00000 -0.00418 -0.00418 2.25775 A8 1.96088 -0.00124 0.00000 -0.00451 -0.00451 1.95638 A9 2.01551 -0.00220 0.00000 -0.00897 -0.00896 2.00654 A10 2.14816 0.00114 0.00000 0.00475 0.00475 2.15291 A11 2.11949 0.00106 0.00000 0.00422 0.00422 2.12371 A12 1.92729 -0.00054 0.00000 -0.00239 -0.00240 1.92489 A13 2.21361 0.00075 0.00000 0.00419 0.00419 2.21780 A14 2.14229 -0.00021 0.00000 -0.00180 -0.00180 2.14049 A15 1.96450 -0.00135 0.00000 -0.00606 -0.00606 1.95844 A16 1.87400 0.00062 0.00000 0.00434 0.00435 1.87835 A17 1.91244 0.00020 0.00000 -0.00086 -0.00086 1.91158 A18 1.91953 0.00033 0.00000 0.00215 0.00215 1.92168 A19 1.87984 0.00053 0.00000 0.00201 0.00200 1.88184 A20 1.91348 -0.00034 0.00000 -0.00160 -0.00160 1.91187 A21 1.83540 -0.00003 0.00000 0.00100 0.00103 1.83643 A22 1.94216 0.00012 0.00000 0.00579 0.00578 1.94794 A23 1.95232 0.00088 0.00000 0.00883 0.00883 1.96115 A24 1.92756 0.00029 0.00000 -0.00165 -0.00170 1.92586 A25 1.96063 -0.00115 0.00000 -0.01129 -0.01130 1.94933 A26 1.84794 -0.00009 0.00000 -0.00260 -0.00266 1.84527 A27 2.09101 -0.00045 0.00000 -0.00144 -0.00144 2.08957 A28 2.11577 0.00101 0.00000 0.00437 0.00437 2.12014 A29 2.07438 -0.00055 0.00000 -0.00283 -0.00283 2.07154 A30 2.08699 -0.00082 0.00000 -0.00491 -0.00497 2.08202 A31 2.12966 -0.00001 0.00000 0.00036 0.00033 2.12999 A32 2.06332 0.00085 0.00000 0.00582 0.00578 2.06910 A33 2.07167 -0.00115 0.00000 -0.00377 -0.00382 2.06785 A34 2.09142 0.00016 0.00000 0.00141 0.00137 2.09280 A35 2.11776 0.00101 0.00000 0.00341 0.00338 2.12114 A36 2.03981 0.00241 0.00000 0.01129 0.01128 2.05109 A37 2.08208 -0.00129 0.00000 -0.00563 -0.00570 2.07639 A38 2.15807 -0.00108 0.00000 -0.00435 -0.00441 2.15366 A39 2.15564 -0.00666 0.00000 -0.02554 -0.02547 2.13017 A40 2.07592 -0.00202 0.00000 -0.00817 -0.00819 2.06773 A41 2.12044 -0.00259 0.00000 -0.01046 -0.01047 2.10997 A42 2.08570 0.00462 0.00000 0.01881 0.01883 2.10453 A43 2.23133 0.00031 0.00000 0.00146 0.00144 2.23276 A44 2.04679 -0.00032 0.00000 -0.00166 -0.00168 2.04512 A45 2.00491 0.00001 0.00000 0.00039 0.00037 2.00528 A46 1.96493 0.00100 0.00000 0.00396 0.00395 1.96888 A47 2.18869 0.00022 0.00000 0.00076 0.00075 2.18943 A48 2.12854 -0.00123 0.00000 -0.00507 -0.00508 2.12346 A49 1.94459 0.00059 0.00000 0.00241 0.00239 1.94699 A50 2.10284 -0.00066 0.00000 -0.00349 -0.00348 2.09936 A51 2.23569 0.00007 0.00000 0.00103 0.00103 2.23672 A52 2.00168 -0.00032 0.00000 -0.00115 -0.00116 2.00051 A53 2.08921 0.00090 0.00000 0.00355 0.00356 2.09277 A54 2.19222 -0.00058 0.00000 -0.00235 -0.00235 2.18987 A55 2.12666 -0.00112 0.00000 -0.00453 -0.00453 2.12214 A56 2.08050 0.00031 0.00000 0.00116 0.00116 2.08166 A57 2.07602 0.00081 0.00000 0.00337 0.00337 2.07939 A58 2.10802 -0.00053 0.00000 -0.00218 -0.00218 2.10585 A59 2.10336 0.00062 0.00000 0.00329 0.00329 2.10665 A60 2.07176 -0.00009 0.00000 -0.00110 -0.00110 2.07067 A61 2.09204 -0.00056 0.00000 -0.00228 -0.00228 2.08975 A62 2.10237 -0.00026 0.00000 -0.00223 -0.00223 2.10013 A63 2.08878 0.00082 0.00000 0.00452 0.00452 2.09329 A64 2.09036 0.00130 0.00000 0.00536 0.00536 2.09572 A65 2.09443 -0.00050 0.00000 -0.00208 -0.00208 2.09235 A66 2.09839 -0.00080 0.00000 -0.00328 -0.00328 2.09511 A67 2.09342 -0.00090 0.00000 -0.00390 -0.00390 2.08952 A68 2.08817 0.00089 0.00000 0.00471 0.00471 2.09289 A69 2.10159 0.00000 0.00000 -0.00081 -0.00081 2.10078 A70 2.10650 -0.00011 0.00000 -0.00036 -0.00036 2.10614 A71 2.07281 0.00070 0.00000 0.00420 0.00420 2.07701 A72 2.10387 -0.00059 0.00000 -0.00384 -0.00384 2.10003 A73 3.13994 0.00007 0.00000 0.00370 0.00370 3.14364 A74 3.14127 0.00001 0.00000 0.00031 0.00031 3.14158 D1 -0.00311 -0.00011 0.00000 -0.00744 -0.00744 -0.01055 D2 3.09033 -0.00030 0.00000 -0.01590 -0.01593 3.07439 D3 -0.00454 0.00015 0.00000 0.00960 0.00958 0.00504 D4 3.12615 0.00010 0.00000 0.00516 0.00516 3.13131 D5 -2.90331 -0.00028 0.00000 0.00622 0.00622 -2.89709 D6 -0.81603 0.00011 0.00000 0.00792 0.00790 -0.80813 D7 1.24700 0.00064 0.00000 0.01429 0.01430 1.26130 D8 0.00335 -0.00007 0.00000 -0.00237 -0.00236 0.00099 D9 3.13754 -0.00004 0.00000 -0.00165 -0.00165 3.13589 D10 -0.00673 0.00004 0.00000 0.00157 0.00158 -0.00516 D11 3.13296 0.00013 0.00000 0.00477 0.00478 3.13775 D12 -0.00553 -0.00004 0.00000 -0.00096 -0.00097 -0.00650 D13 -3.09932 -0.00004 0.00000 -0.00372 -0.00373 -3.10305 D14 0.00134 0.00006 0.00000 0.00209 0.00208 0.00342 D15 -3.13298 0.00004 0.00000 0.00138 0.00138 -3.13161 D16 0.00817 -0.00001 0.00000 -0.00047 -0.00047 0.00770 D17 -3.13162 -0.00010 0.00000 -0.00353 -0.00352 -3.13514 D18 3.09637 0.00009 0.00000 0.00297 0.00296 3.09933 D19 -0.04342 -0.00000 0.00000 -0.00008 -0.00009 -0.04350 D20 1.77852 0.00005 0.00000 0.00292 0.00292 1.78144 D21 -0.33638 0.00005 0.00000 0.00106 0.00106 -0.33532 D22 -2.41344 -0.00002 0.00000 0.00094 0.00094 -2.41250 D23 -1.30465 -0.00001 0.00000 -0.00062 -0.00063 -1.30528 D24 2.86363 -0.00001 0.00000 -0.00248 -0.00248 2.86115 D25 0.78657 -0.00008 0.00000 -0.00261 -0.00260 0.78397 D26 0.01020 0.00003 0.00000 0.00304 0.00302 0.01323 D27 -3.08513 0.00018 0.00000 0.01100 0.01098 -3.07415 D28 -0.01407 0.00010 0.00000 0.00459 0.00457 -0.00950 D29 3.14031 0.00005 0.00000 0.00035 0.00033 3.14064 D30 1.14997 -0.00018 0.00000 -0.00747 -0.00747 1.14250 D31 -0.94699 -0.00045 0.00000 -0.01408 -0.01407 -0.96106 D32 -3.00573 0.00021 0.00000 -0.00249 -0.00250 -3.00823 D33 -3.04452 -0.00005 0.00000 -0.00448 -0.00448 -3.04900 D34 1.14170 -0.00032 0.00000 -0.01109 -0.01108 1.13062 D35 -0.91704 0.00034 0.00000 0.00050 0.00049 -0.91655 D36 -0.96003 0.00005 0.00000 -0.00399 -0.00399 -0.96402 D37 -3.05700 -0.00023 0.00000 -0.01059 -0.01058 -3.06758 D38 1.16745 0.00044 0.00000 0.00099 0.00099 1.16844 D39 -0.06868 0.00049 0.00000 0.06195 0.06195 -0.00673 D40 -3.14106 0.00047 0.00000 0.06035 0.06034 -3.08072 D41 1.96292 0.00070 0.00000 0.06568 0.06569 2.02861 D42 -1.10946 0.00068 0.00000 0.06408 0.06409 -1.04538 D43 -2.19360 -0.00058 0.00000 0.04951 0.04951 -2.14408 D44 1.01720 -0.00061 0.00000 0.04791 0.04791 1.06511 D45 0.10867 -0.00013 0.00000 0.00591 0.00589 0.11457 D46 -3.01261 -0.00033 0.00000 -0.00637 -0.00638 -3.01899 D47 -1.95082 0.00010 0.00000 0.00624 0.00626 -1.94455 D48 1.21108 -0.00011 0.00000 -0.00604 -0.00601 1.20508 D49 2.22706 0.00046 0.00000 0.01642 0.01640 2.24346 D50 -0.89422 0.00026 0.00000 0.00414 0.00413 -0.89009 D51 -3.10014 -0.00010 0.00000 -0.00615 -0.00616 -3.10630 D52 -0.04625 0.00030 0.00000 0.01139 0.01138 -0.03487 D53 -0.02612 -0.00002 0.00000 -0.00431 -0.00431 -0.03043 D54 3.02777 0.00039 0.00000 0.01324 0.01323 3.04100 D55 0.06673 -0.00002 0.00000 -0.00132 -0.00133 0.06540 D56 -3.12513 0.00011 0.00000 0.00231 0.00230 -3.12283 D57 -3.00631 -0.00004 0.00000 -0.00295 -0.00296 -3.00927 D58 0.08502 0.00008 0.00000 0.00068 0.00066 0.08568 D59 -3.13816 -0.00024 0.00000 -0.01075 -0.01071 3.13432 D60 -0.06996 0.00019 0.00000 0.00588 0.00590 -0.06407 D61 0.08781 -0.00060 0.00000 -0.02738 -0.02738 0.06043 D62 -3.12718 -0.00016 0.00000 -0.01075 -0.01078 -3.13796 D63 -3.11205 0.00041 0.00000 0.01503 0.01506 -3.09698 D64 0.11259 -0.00004 0.00000 -0.00162 -0.00160 0.11099 D65 0.10376 0.00002 0.00000 -0.00157 -0.00156 0.10220 D66 -2.95479 -0.00043 0.00000 -0.01822 -0.01822 -2.97301 D67 -0.04353 -0.00008 0.00000 -0.00280 -0.00280 -0.04633 D68 3.01105 0.00038 0.00000 0.01462 0.01464 3.02570 D69 3.03964 0.00023 0.00000 0.00720 0.00717 3.04681 D70 -0.05037 0.00008 0.00000 0.00337 0.00336 -0.04701 D71 0.08143 0.00006 0.00000 0.00197 0.00196 0.08339 D72 -3.11257 -0.00009 0.00000 -0.00699 -0.00699 -3.11956 D73 -3.08006 0.00026 0.00000 0.01398 0.01397 -3.06609 D74 0.00913 0.00011 0.00000 0.00501 0.00502 0.01415 D75 0.01157 -0.00017 0.00000 -0.01028 -0.01028 0.00129 D76 3.13950 -0.00009 0.00000 -0.00570 -0.00571 3.13379 D77 -3.11809 -0.00010 0.00000 -0.00539 -0.00539 -3.12348 D78 0.00984 -0.00003 0.00000 -0.00081 -0.00082 0.00902 D79 -3.04800 0.00000 0.00000 -0.00013 -0.00013 -3.04813 D80 0.09275 0.00001 0.00000 0.00001 0.00001 0.09276 D81 0.10789 -0.00007 0.00000 -0.00489 -0.00489 0.10300 D82 -3.03455 -0.00006 0.00000 -0.00474 -0.00474 -3.03929 D83 -3.13788 -0.00001 0.00000 -0.00061 -0.00061 -3.13848 D84 0.01307 -0.00004 0.00000 -0.00200 -0.00200 0.01107 D85 0.00456 -0.00002 0.00000 -0.00075 -0.00075 0.00381 D86 -3.12768 -0.00005 0.00000 -0.00214 -0.00215 -3.12983 D87 3.13804 0.00002 0.00000 0.00103 0.00103 3.13907 D88 -0.00299 0.00003 0.00000 0.00122 0.00122 -0.00177 D89 -0.00437 0.00003 0.00000 0.00116 0.00116 -0.00321 D90 3.13778 0.00003 0.00000 0.00135 0.00135 3.13914 D91 -0.00149 -0.00000 0.00000 -0.00014 -0.00014 -0.00163 D92 -3.13986 -0.00001 0.00000 -0.00051 -0.00051 -3.14037 D93 3.13092 0.00003 0.00000 0.00125 0.00125 3.13216 D94 -0.00745 0.00002 0.00000 0.00088 0.00088 -0.00657 D95 -0.00183 0.00001 0.00000 0.00064 0.00064 -0.00118 D96 3.14152 0.00000 0.00000 0.00006 0.00006 3.14158 D97 3.13657 0.00002 0.00000 0.00100 0.00100 3.13756 D98 -0.00327 0.00001 0.00000 0.00042 0.00042 -0.00285 D99 0.00201 -0.00000 0.00000 -0.00023 -0.00023 0.00178 D100 -3.14033 -0.00001 0.00000 -0.00052 -0.00052 -3.14085 D101 -3.14134 0.00001 0.00000 0.00035 0.00035 -3.14099 D102 -0.00050 0.00000 0.00000 0.00006 0.00006 -0.00044 D103 0.00112 -0.00002 0.00000 -0.00068 -0.00068 0.00044 D104 -3.14105 -0.00002 0.00000 -0.00087 -0.00087 3.14127 D105 -3.13972 -0.00001 0.00000 -0.00039 -0.00039 -3.14011 D106 0.00130 -0.00001 0.00000 -0.00058 -0.00058 0.00072 Item Value Threshold Converged? Maximum Force 0.006662 0.000002 NO RMS Force 0.001086 0.000001 NO Maximum Displacement 0.179189 0.000006 NO RMS Displacement 0.034516 0.000004 NO Predicted change in Energy=-5.285790D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.194464 5.339300 7.728006 2 9 0 -0.375262 7.429396 1.505675 3 9 0 3.053941 10.151034 4.738400 4 8 0 2.724286 5.921266 5.036241 5 1 0 1.774795 5.741756 5.003591 6 7 0 5.133141 6.107477 1.608993 7 7 0 4.910407 8.156740 2.531807 8 7 0 4.746081 7.195222 3.467192 9 7 0 1.875746 7.711794 8.747723 10 7 0 -0.116459 9.167663 15.935037 11 6 0 5.142010 7.455514 1.438428 12 6 0 4.876844 5.982134 2.896814 13 6 0 4.420954 7.533873 4.827735 14 6 0 2.923960 7.313342 5.142953 15 6 0 2.029203 8.105587 4.124540 16 6 0 1.181635 7.408970 3.259061 17 6 0 0.426632 8.115203 2.334313 18 6 0 0.435915 9.514688 2.297305 19 6 0 1.314518 10.166016 3.129262 20 6 0 2.115923 9.493933 4.004407 21 6 0 2.566078 7.830632 6.475608 22 6 0 2.201522 7.107768 7.600094 23 6 0 1.761829 5.490839 9.356930 24 6 0 1.635741 6.830421 9.731898 25 6 0 1.263029 7.310434 11.071611 26 6 0 1.112765 6.430043 12.151175 27 6 0 0.757683 6.902612 13.403612 28 6 0 0.548177 8.274968 13.594970 29 6 0 0.699098 9.164696 12.522749 30 6 0 1.053636 8.681646 11.274716 31 6 0 0.181618 8.766136 14.886174 32 1 0 5.329529 7.933309 0.486148 33 1 0 4.778713 5.062161 3.454825 34 1 0 1.140889 6.326270 3.242272 35 1 0 -0.286724 10.030451 1.666583 36 1 0 2.577569 8.907539 6.608745 37 1 0 1.604898 4.609576 9.963777 38 1 0 1.279252 5.365459 12.025065 39 1 0 0.643935 6.216541 14.235797 40 1 0 0.536958 10.226527 12.673987 41 1 0 1.172749 9.361142 10.438388 42 1 0 4.685208 8.578726 4.979345 43 1 0 5.002115 6.907196 5.509042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.049071 0.000000 3 F 5.729680 5.442174 0.000000 4 O 2.804460 4.934222 4.253036 0.000000 5 H 2.785774 4.439176 4.598724 0.966862 0.000000 6 N 6.831416 5.665744 5.519657 4.193243 4.789106 7 N 6.504983 5.433257 3.506098 4.006078 4.666254 8 N 5.301862 5.489130 3.635400 2.858765 3.647139 9 N 2.601948 7.589074 4.838668 4.207269 4.231994 10 N 9.346233 14.535991 11.678319 11.721462 11.610779 11 C 7.261211 5.517744 4.745068 4.598213 5.194755 12 C 5.563166 5.622673 4.908578 3.035516 3.757525 13 C 4.264385 5.835297 2.954020 2.350034 3.200744 14 C 3.333393 4.912039 2.869330 1.410366 1.951892 15 C 4.545836 3.618997 2.368706 2.466900 2.534787 16 C 5.028004 2.344932 3.634954 2.784134 2.484919 17 C 6.318449 1.341643 4.102072 4.170490 3.817831 18 C 7.072403 2.373422 3.635648 5.064691 4.832349 19 C 6.724577 3.602844 2.369629 4.862295 4.826907 20 C 5.579636 4.088028 1.360296 3.768121 3.897892 21 C 2.813064 5.789016 2.939417 2.396348 2.675138 22 C 1.773102 6.624591 4.263494 2.873049 2.964779 23 C 1.692196 8.364649 6.687136 4.447464 4.360583 24 C 2.559530 8.489619 6.162206 4.905169 4.854010 25 C 3.991570 9.705940 7.168399 6.363234 6.288364 26 C 4.682330 10.795351 8.518402 7.312875 7.211102 27 C 6.059768 11.963359 9.534724 8.651212 8.540636 28 C 6.763851 12.153962 9.393472 9.139322 9.040662 29 C 6.313425 11.204527 8.192328 8.406487 8.331350 30 C 5.005188 9.952087 6.991691 7.023484 6.963478 31 C 8.187437 13.458631 10.636988 10.563126 10.457081 32 H 8.306746 5.817045 5.308319 5.615956 6.151937 33 H 5.001522 5.997203 5.524403 2.731228 3.447324 34 H 4.712319 2.555654 4.530671 2.426829 1.961055 35 H 8.056304 2.607531 4.539894 6.107878 5.811917 36 H 3.759235 6.078277 2.295953 3.378183 3.639114 37 H 2.424615 9.133012 7.753196 5.220553 5.090594 38 H 4.393519 10.846881 8.896446 7.158261 7.048991 39 H 6.747224 12.828319 10.558831 9.436465 9.313318 40 H 7.148079 11.549341 8.325530 9.036306 8.971086 41 H 4.956338 9.269377 6.054146 6.589629 6.557396 42 H 4.924715 6.244654 2.278429 3.303111 4.064417 43 H 3.907045 6.724271 3.861574 2.526678 3.468331 6 7 8 9 10 6 N 0.000000 7 N 2.258468 0.000000 8 N 2.187672 1.351468 0.000000 9 N 8.009116 6.931433 6.032387 0.000000 10 N 15.561445 14.350538 13.527084 7.599073 0.000000 11 C 1.358814 1.319407 2.083361 8.009991 15.515625 12 C 1.319046 2.205282 1.346852 6.799371 14.320472 13 C 3.591952 2.428747 1.439261 4.677184 12.109069 14 C 4.338602 3.387533 2.478357 3.775167 11.364494 15 C 4.467086 3.292530 2.939779 4.642461 12.050714 16 C 4.475602 3.871925 3.576910 5.540659 12.863064 17 C 5.168006 4.488315 4.559322 6.587450 13.652191 18 C 5.843526 4.681890 5.032504 6.850653 13.653325 19 C 5.776231 4.162278 4.551422 6.156727 12.924097 20 C 5.129298 3.430128 3.534177 5.072746 12.142072 21 C 5.765676 4.599543 3.769182 2.377643 9.922925 22 C 6.744499 5.841741 4.854206 1.337173 8.893114 23 C 8.472102 7.975141 6.819068 2.305808 7.766498 24 C 8.873333 8.020216 7.003845 1.342765 6.856518 25 C 10.293980 9.324584 8.364934 2.436589 5.385647 26 C 11.287386 10.485028 9.444472 3.715980 4.829406 27 C 12.605155 11.705303 10.710995 4.856145 3.507519 28 C 13.014745 11.892713 11.016359 5.057213 2.591246 29 C 12.170349 10.888987 10.112370 4.212629 3.508397 30 C 10.802542 9.570197 8.763620 2.828810 4.829486 31 C 14.417683 13.242477 12.397389 6.454633 1.161976 32 H 2.152444 2.100072 3.125989 8.957194 16.427130 33 H 2.150675 3.231985 2.133347 6.592613 14.020469 34 H 4.318975 4.250252 3.715249 5.724482 13.067545 35 H 6.690888 5.591920 6.050606 7.758543 14.295530 36 H 6.274458 4.756812 4.183759 2.549037 9.711085 37 H 9.192096 8.873722 7.665391 3.343038 7.706826 38 H 11.130930 10.540327 9.412977 4.074563 5.629622 39 H 13.401532 12.607559 11.564959 5.819973 3.489231 40 H 12.669868 11.237210 10.567432 4.850956 3.490358 41 H 10.209274 8.828064 8.127577 2.464326 5.649127 42 H 4.203212 2.493839 2.050463 4.779678 11.976228 43 H 3.983353 3.230124 2.077899 4.572813 11.832619 11 12 13 14 15 11 C 0.000000 12 C 2.089988 0.000000 13 C 3.466045 2.518766 0.000000 14 C 4.320123 3.260523 1.545635 0.000000 15 C 4.162615 3.758380 2.557697 1.570161 0.000000 16 C 4.359065 3.977644 3.601323 2.567857 1.397391 17 C 4.844852 4.966968 4.744439 3.842927 2.402756 18 C 5.208186 5.706154 5.119301 4.374243 2.804090 19 C 4.985523 5.499915 4.411681 3.844867 2.397232 20 C 4.460561 4.602410 3.135741 2.589244 1.396230 21 C 5.670038 4.643743 2.498823 1.473648 2.427212 22 C 6.836192 5.526775 3.576789 2.569381 3.620057 23 C 8.831095 7.188726 5.635471 4.735997 5.855450 24 C 9.025869 7.612010 5.683579 4.790734 5.763967 25 C 10.385844 9.036113 7.000600 6.156922 7.034280 26 C 11.491273 10.000605 8.111432 7.292175 8.250708 27 C 12.755143 11.322878 9.346856 8.549851 9.442727 28 C 13.021380 11.766265 9.613118 8.832082 9.587032 29 C 12.063289 10.965440 8.702013 7.927100 8.568594 30 C 10.722442 9.596536 7.363407 6.555065 7.239378 31 C 14.393231 13.173479 10.984655 10.225527 10.939043 32 H 1.081799 3.134218 4.453587 5.277969 4.915255 33 H 3.150553 1.080443 2.849954 3.370119 4.155811 34 H 4.531888 3.767642 3.838076 2.786798 2.175653 35 H 6.012779 6.675684 6.195806 5.456768 3.887180 36 H 5.951211 5.255767 2.908096 2.193171 2.667416 37 H 9.658784 7.907687 6.546802 5.682484 6.819004 38 H 11.461506 9.830967 8.147016 7.339127 8.395774 39 H 13.621321 12.105577 10.223153 9.438289 10.379064 40 H 12.454831 11.508370 9.159666 8.420267 8.934105 41 H 10.019269 9.056122 6.735665 5.941537 6.494199 42 H 3.742776 3.334059 1.088362 2.174846 2.830003 43 H 4.109759 2.774016 1.093001 2.148884 3.491589 16 17 18 19 20 16 C 0.000000 17 C 1.387066 0.000000 18 C 2.432103 1.400006 0.000000 19 C 2.763297 2.371945 1.374163 0.000000 20 C 2.403228 2.746600 2.395215 1.363754 0.000000 21 C 3.527132 4.669961 4.983158 4.268308 3.012648 22 C 4.469391 5.647442 6.085245 5.488897 4.316257 23 C 6.418711 7.614931 8.233329 7.800078 6.693253 24 C 6.514487 7.605055 7.994876 7.404335 6.334747 25 C 7.813595 8.814057 9.084675 8.440256 7.445836 26 C 8.946101 9.984053 10.347556 9.766940 8.761483 27 C 10.166024 11.140438 11.413875 10.794543 9.844025 28 C 10.391450 11.262446 11.366035 10.662757 9.794009 29 C 9.440939 10.245970 10.234817 9.466731 8.641640 30 C 8.117069 8.980244 9.037115 8.283709 7.392270 31 C 11.748689 12.571116 12.613669 11.894037 11.076285 32 H 5.016872 5.242824 5.452385 5.300127 5.014076 33 H 4.299396 5.432975 6.326511 6.177052 5.199336 34 H 1.083596 2.129514 3.399406 3.845330 3.400827 35 H 3.400621 2.150096 1.089049 2.172966 3.394993 36 H 3.926159 4.850268 4.852199 3.909714 2.709161 37 H 7.277979 8.478588 9.176135 8.812999 7.722188 38 H 9.001572 10.109339 10.609272 10.108507 9.059541 39 H 11.054399 12.053939 12.387439 11.806911 10.843864 40 H 9.848607 10.553611 10.401560 9.576536 8.842592 41 H 7.440013 8.233170 8.175802 7.354676 6.504101 42 H 4.074645 5.034532 5.111346 4.159789 2.896435 43 H 4.462091 5.698529 6.161530 5.466409 4.157552 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 3.797822 2.427810 0.000000 24 C 3.531199 2.222975 1.396775 0.000000 25 C 4.805391 3.601843 2.549482 1.471108 0.000000 26 C 6.023771 4.728323 3.018476 2.507331 1.401115 27 C 7.220024 5.983944 4.401937 3.775935 2.420728 28 C 7.413142 6.327278 5.213954 4.265307 2.794402 29 C 6.467863 5.542632 4.964779 3.756992 2.421179 30 C 5.103247 4.159036 3.789549 2.479146 1.401899 31 C 8.791953 7.740618 6.617944 5.694562 4.223672 32 H 6.597033 7.814997 9.868379 10.017201 11.356779 33 H 4.656749 5.292417 6.642303 7.239244 8.685056 34 H 3.840408 4.552614 6.202625 6.527962 7.891898 35 H 6.008694 7.066823 9.162209 8.887370 9.912355 36 H 1.085167 2.088866 4.460021 3.867239 4.918936 37 H 4.844212 3.490548 1.081442 2.233131 2.939184 38 H 6.207211 4.844233 2.714323 2.744416 2.166164 39 H 8.156007 6.874076 5.057636 4.652487 3.404695 40 H 6.948204 6.183997 5.910153 4.625662 3.405640 41 H 4.470733 3.767225 4.061503 2.667965 2.148145 42 H 2.699844 3.898812 6.102821 5.911224 7.101801 43 H 2.778716 3.500864 5.226065 5.401007 6.714577 26 27 28 29 30 26 C 0.000000 27 C 1.384920 0.000000 28 C 2.409783 1.401382 0.000000 29 C 2.790612 2.428246 1.401446 0.000000 30 C 2.416897 2.790117 2.409244 1.384421 0.000000 31 C 3.715452 2.450013 1.429272 2.452023 3.716206 32 H 12.494549 13.741361 13.957768 12.955191 11.629121 33 H 9.536077 10.887346 11.447363 10.756454 9.387628 34 H 8.909552 10.184884 10.551166 9.714891 8.371115 35 H 11.173548 12.191473 12.085743 10.935159 9.794491 36 H 6.245171 7.314502 7.302460 6.210493 4.913724 37 H 2.888080 4.219982 5.266623 5.302634 4.313259 38 H 1.084879 2.129617 3.385900 3.875368 3.407495 39 H 2.147332 1.084510 2.157997 3.410160 3.874609 40 H 3.875329 3.410203 2.157989 1.084733 2.147458 41 H 3.395376 3.874171 3.396156 2.146508 1.084134 42 H 8.295440 9.444738 9.562232 8.551922 7.268465 43 H 7.711851 8.963229 9.332235 8.532546 7.209865 31 32 33 34 35 31 C 0.000000 32 H 15.315200 0.000000 33 H 12.865786 4.166526 0.000000 34 H 11.935393 5.265311 3.857060 0.000000 35 H 13.288168 6.110133 7.317128 4.271045 0.000000 36 H 8.618376 6.782964 5.438674 4.478855 5.821518 37 H 6.597932 10.711934 7.255645 6.952768 10.089972 38 H 4.577701 12.495808 9.262139 8.836276 11.467893 39 H 2.671546 14.627198 11.604238 11.005299 13.168035 40 H 2.674469 13.295526 11.386663 10.224186 11.039920 41 H 4.595560 10.879550 8.958480 7.809965 8.917544 42 H 10.884057 4.584816 3.833945 4.544576 6.148333 43 H 10.706234 5.137078 2.770175 4.514951 7.245069 36 37 38 39 40 36 H 0.000000 37 H 5.538485 0.000000 38 H 6.600643 2.219529 0.000000 39 H 8.315788 4.664326 2.452612 0.000000 40 H 6.533833 6.327390 4.960049 4.304727 0.000000 41 H 4.104320 4.794725 4.300508 4.958676 2.480125 42 H 2.684251 7.077218 8.459775 10.372738 8.895546 43 H 3.330036 6.055147 7.661280 9.778905 9.071495 41 42 43 41 H 0.000000 42 H 6.538401 0.000000 43 H 6.707037 1.781859 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3164458 0.0583894 0.0553301 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2804.9145298556 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.040148 0.015560 -0.008807 Rot= 0.999999 -0.000208 -0.000098 0.001372 Ang= -0.16 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3341 2677. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2509 1722. Error on total polarization charges = 0.00861 SCF Done: E(RPBE1PBE) = -1753.09662591 A.U. after 13 cycles NFock= 13 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 -0.000056898 0.001326329 0.001532833 2 9 -0.001072811 -0.000738324 -0.000795552 3 9 0.000981464 0.001337613 0.002173718 4 8 -0.000084693 0.001858485 0.001085026 5 1 0.000635392 -0.000024455 0.000226649 6 7 0.000408585 -0.000953346 -0.000911304 7 7 0.000114905 0.001283983 0.000942712 8 7 0.000194928 0.000334024 -0.002366075 9 7 -0.000502372 -0.000787812 0.001789174 10 7 -0.000010997 -0.000087555 0.000060990 11 6 -0.000563219 -0.001355769 0.001940213 12 6 0.000005547 0.000617784 0.000055012 13 6 0.000805274 0.000101939 0.001072403 14 6 -0.000780071 -0.001987797 -0.002169271 15 6 0.001771530 0.000112190 0.001960924 16 6 -0.000305237 -0.000087541 -0.000370876 17 6 0.000985274 0.002087077 0.000529841 18 6 -0.000373759 -0.004201826 -0.000032195 19 6 0.001255984 0.005986588 0.000558198 20 6 -0.003660895 -0.004663136 -0.002264752 21 6 -0.000103967 0.000214768 0.000138018 22 6 0.000164348 -0.000995979 -0.001960757 23 6 0.000058289 -0.001643217 -0.002238142 24 6 0.000315611 0.002758292 0.000168436 25 6 -0.000094252 0.000002155 0.000260790 26 6 0.000126379 -0.000173618 -0.000495690 27 6 -0.000153584 0.000410193 0.000488847 28 6 0.000131374 -0.000549421 -0.000330820 29 6 -0.000147963 0.000261549 0.000412155 30 6 0.000211977 -0.000565107 -0.000437920 31 6 -0.000031065 0.000300652 0.000092665 32 1 -0.000086861 -0.000046903 0.000187724 33 1 0.000004673 0.000006316 -0.000188953 34 1 -0.000475223 0.000187091 -0.000319866 35 1 -0.000066616 -0.000044140 -0.000140160 36 1 0.000309090 0.000379364 -0.000328583 37 1 0.000024785 -0.000025387 0.000045821 38 1 -0.000046273 0.000070858 0.000049581 39 1 0.000003894 0.000035736 -0.000033286 40 1 0.000016498 -0.000086750 -0.000014451 41 1 -0.000020470 0.000067406 0.000009479 42 1 0.000016786 -0.000544043 -0.000150301 43 1 0.000094639 -0.000178263 -0.000232253 ------------------------------------------------------------------- Cartesian Forces: Max 0.005986588 RMS 0.001191431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003467293 RMS 0.000641904 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= -4.90D-04 DEPred=-5.29D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 5.0454D-01 5.0656D-01 Trust test= 9.27D-01 RLast= 1.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00413 0.01119 0.01147 0.01196 Eigenvalues --- 0.01335 0.01541 0.01553 0.01614 0.01692 Eigenvalues --- 0.01699 0.01718 0.01795 0.01833 0.01938 Eigenvalues --- 0.01997 0.02054 0.02078 0.02080 0.02139 Eigenvalues --- 0.02147 0.02161 0.02181 0.02181 0.02187 Eigenvalues --- 0.02212 0.02215 0.02228 0.02247 0.02257 Eigenvalues --- 0.02260 0.02320 0.02439 0.02465 0.02490 Eigenvalues --- 0.02530 0.02579 0.04318 0.05460 0.05539 Eigenvalues --- 0.06600 0.07728 0.09400 0.12437 0.12883 Eigenvalues --- 0.15974 0.15982 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16095 Eigenvalues --- 0.16563 0.17317 0.18691 0.22002 0.22027 Eigenvalues --- 0.22106 0.22972 0.23465 0.23578 0.23658 Eigenvalues --- 0.23809 0.24079 0.24572 0.24954 0.24962 Eigenvalues --- 0.24970 0.24981 0.24986 0.24999 0.24999 Eigenvalues --- 0.25000 0.26021 0.27498 0.27803 0.28611 Eigenvalues --- 0.34203 0.34400 0.34947 0.34976 0.35290 Eigenvalues --- 0.35315 0.35363 0.35379 0.35420 0.35452 Eigenvalues --- 0.35525 0.35606 0.35790 0.35801 0.35878 Eigenvalues --- 0.39845 0.41015 0.41700 0.42448 0.42558 Eigenvalues --- 0.43043 0.44097 0.44407 0.45497 0.45577 Eigenvalues --- 0.46400 0.46694 0.46750 0.46988 0.47595 Eigenvalues --- 0.48300 0.48828 0.51704 0.51997 0.52564 Eigenvalues --- 0.53618 0.54062 0.54155 0.55900 0.57274 Eigenvalues --- 0.59478 0.62936 1.26738 RFO step: Lambda=-1.70351281D-03 EMin= 2.29376928D-03 Quartic linear search produced a step of -0.04870. Iteration 1 RMS(Cart)= 0.09677819 RMS(Int)= 0.00509847 Iteration 2 RMS(Cart)= 0.00886114 RMS(Int)= 0.00007381 Iteration 3 RMS(Cart)= 0.00006694 RMS(Int)= 0.00006597 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35068 -0.00108 0.00025 -0.01321 -0.01296 3.33772 R2 3.19779 -0.00152 0.00060 -0.02639 -0.02580 3.17199 R3 2.53534 0.00151 -0.00030 0.01356 0.01327 2.54861 R4 2.57059 0.00250 -0.00036 0.01811 0.01775 2.58833 R5 1.82711 -0.00063 0.00025 -0.01045 -0.01020 1.81691 R6 2.66521 -0.00199 0.00011 -0.00862 -0.00851 2.65670 R7 2.56779 -0.00011 -0.00004 0.00111 0.00107 2.56886 R8 2.49264 -0.00061 -0.00030 0.01002 0.00972 2.50235 R9 2.55390 -0.00128 -0.00008 0.00060 0.00052 2.55442 R10 2.49332 0.00018 -0.00004 0.00158 0.00154 2.49486 R11 2.54518 0.00006 0.00023 -0.00854 -0.00830 2.53688 R12 2.71981 0.00036 -0.00016 0.00693 0.00676 2.72657 R13 2.52689 0.00132 -0.00010 0.00588 0.00579 2.53268 R14 2.53746 -0.00103 0.00019 -0.00871 -0.00852 2.52894 R15 2.19582 0.00003 -0.00003 0.00124 0.00121 2.19702 R16 2.04430 -0.00020 -0.00001 -0.00037 -0.00037 2.04393 R17 2.04174 -0.00010 0.00005 -0.00201 -0.00196 2.03978 R18 2.92083 0.00079 -0.00002 0.00365 0.00362 2.92445 R19 2.05671 -0.00054 0.00005 -0.00348 -0.00343 2.05328 R20 2.06547 0.00001 0.00014 -0.00499 -0.00485 2.06062 R21 2.96717 -0.00031 -0.00004 0.00026 0.00022 2.96739 R22 2.78479 -0.00044 0.00002 -0.00206 -0.00203 2.78276 R23 2.64069 0.00057 0.00008 -0.00165 -0.00164 2.63905 R24 2.63849 -0.00041 -0.00006 0.00151 0.00151 2.64000 R25 2.62118 -0.00022 0.00004 -0.00192 -0.00201 2.61917 R26 2.04770 -0.00017 0.00003 -0.00158 -0.00155 2.04615 R27 2.64563 -0.00131 -0.00005 -0.00103 -0.00113 2.64449 R28 2.59679 0.00226 -0.00043 0.02047 0.02010 2.61689 R29 2.05800 0.00010 -0.00002 0.00102 0.00100 2.05900 R30 2.57712 0.00125 -0.00017 0.00877 0.00871 2.58583 R31 2.61841 -0.00065 0.00017 -0.00749 -0.00732 2.61109 R32 2.05067 0.00034 -0.00002 0.00187 0.00185 2.05251 R33 2.63952 0.00155 -0.00032 0.01523 0.01490 2.65442 R34 2.04363 0.00004 0.00002 -0.00067 -0.00064 2.04298 R35 2.77999 -0.00004 0.00000 -0.00019 -0.00019 2.77980 R36 2.64772 -0.00006 -0.00005 0.00183 0.00177 2.64950 R37 2.64920 -0.00037 -0.00008 0.00228 0.00219 2.65140 R38 2.61712 0.00042 0.00004 -0.00044 -0.00040 2.61672 R39 2.05012 -0.00008 0.00009 -0.00346 -0.00337 2.04676 R40 2.64823 -0.00033 -0.00006 0.00144 0.00139 2.64961 R41 2.04943 -0.00005 0.00006 -0.00234 -0.00228 2.04714 R42 2.64835 -0.00008 -0.00005 0.00181 0.00175 2.65010 R43 2.70093 0.00022 0.00006 -0.00180 -0.00174 2.69920 R44 2.61618 0.00034 0.00007 -0.00189 -0.00182 2.61435 R45 2.04985 -0.00009 0.00005 -0.00210 -0.00205 2.04780 R46 2.04872 0.00003 0.00005 -0.00179 -0.00174 2.04698 A1 1.55194 0.00047 0.00003 0.00041 0.00043 1.55237 A2 1.90164 0.00023 -0.00068 0.02613 0.02545 1.92709 A3 1.79066 -0.00139 -0.00027 0.00431 0.00404 1.79470 A4 1.78931 -0.00150 -0.00034 0.00611 0.00578 1.79509 A5 1.91335 0.00088 0.00006 0.00102 0.00107 1.91442 A6 2.11103 -0.00020 -0.00027 0.00938 0.00910 2.12012 A7 2.25775 -0.00067 0.00020 -0.00999 -0.00981 2.24795 A8 1.95638 0.00011 0.00022 -0.00727 -0.00702 1.94935 A9 2.00654 0.00167 0.00044 -0.00855 -0.00811 1.99843 A10 2.15291 -0.00079 -0.00023 0.00505 0.00482 2.15773 A11 2.12371 -0.00088 -0.00021 0.00349 0.00328 2.12699 A12 1.92489 0.00035 0.00012 -0.00288 -0.00277 1.92212 A13 2.21780 -0.00033 -0.00020 0.00578 0.00557 2.22337 A14 2.14049 -0.00002 0.00009 -0.00290 -0.00282 2.13767 A15 1.95844 -0.00003 0.00030 -0.01120 -0.01091 1.94752 A16 1.87835 -0.00003 -0.00021 0.00809 0.00791 1.88626 A17 1.91158 -0.00022 0.00004 -0.00494 -0.00491 1.90667 A18 1.92168 0.00019 -0.00010 0.00653 0.00644 1.92811 A19 1.88184 0.00007 -0.00010 0.00352 0.00337 1.88521 A20 1.91187 0.00002 0.00008 -0.00207 -0.00200 1.90988 A21 1.83643 -0.00092 -0.00005 -0.00114 -0.00122 1.83521 A22 1.94794 0.00072 -0.00028 0.01811 0.01782 1.96576 A23 1.96115 0.00031 -0.00043 0.01376 0.01335 1.97450 A24 1.92586 0.00132 0.00008 0.00703 0.00684 1.93270 A25 1.94933 0.00013 0.00055 -0.02211 -0.02157 1.92775 A26 1.84527 -0.00146 0.00013 -0.01513 -0.01510 1.83018 A27 2.08957 0.00123 0.00007 0.00289 0.00284 2.09241 A28 2.12014 -0.00038 -0.00021 0.00672 0.00638 2.12652 A29 2.07154 -0.00083 0.00014 -0.00803 -0.00797 2.06357 A30 2.08202 -0.00020 0.00024 -0.01050 -0.01049 2.07153 A31 2.12999 0.00068 -0.00002 0.00478 0.00475 2.13474 A32 2.06910 -0.00048 -0.00028 0.00723 0.00695 2.07605 A33 2.06785 -0.00024 0.00019 -0.00778 -0.00758 2.06027 A34 2.09280 -0.00032 -0.00007 0.00115 0.00109 2.09389 A35 2.12114 0.00056 -0.00016 0.00769 0.00732 2.12846 A36 2.05109 0.00146 -0.00055 0.02676 0.02621 2.07730 A37 2.07639 -0.00084 0.00028 -0.01458 -0.01439 2.06200 A38 2.15366 -0.00063 0.00021 -0.01096 -0.01083 2.14283 A39 2.13017 -0.00347 0.00124 -0.05872 -0.05714 2.07302 A40 2.06773 -0.00124 0.00040 -0.01946 -0.01939 2.04834 A41 2.10997 -0.00124 0.00051 -0.02351 -0.02333 2.08664 A42 2.10453 0.00252 -0.00092 0.04454 0.04363 2.14816 A43 2.23276 -0.00056 -0.00007 -0.00005 -0.00015 2.23262 A44 2.04512 -0.00017 0.00008 -0.00459 -0.00454 2.04057 A45 2.00528 0.00074 -0.00002 0.00474 0.00469 2.00997 A46 1.96888 -0.00024 -0.00019 0.00623 0.00602 1.97490 A47 2.18943 -0.00047 -0.00004 -0.00063 -0.00069 2.18874 A48 2.12346 0.00071 0.00025 -0.00628 -0.00606 2.11739 A49 1.94699 0.00011 -0.00012 0.00456 0.00444 1.95142 A50 2.09936 -0.00004 0.00017 -0.00618 -0.00601 2.09335 A51 2.23672 -0.00007 -0.00005 0.00167 0.00162 2.23834 A52 2.00051 -0.00046 0.00006 -0.00392 -0.00386 1.99665 A53 2.09277 0.00054 -0.00017 0.00851 0.00833 2.10110 A54 2.18987 -0.00009 0.00011 -0.00458 -0.00447 2.18540 A55 2.12214 0.00011 0.00022 -0.00765 -0.00743 2.11471 A56 2.08166 -0.00015 -0.00006 0.00146 0.00140 2.08306 A57 2.07939 0.00004 -0.00016 0.00619 0.00602 2.08541 A58 2.10585 -0.00004 0.00011 -0.00403 -0.00393 2.10192 A59 2.10665 0.00007 -0.00016 0.00623 0.00607 2.11272 A60 2.07067 -0.00003 0.00005 -0.00218 -0.00213 2.06854 A61 2.08975 -0.00004 0.00011 -0.00422 -0.00410 2.08565 A62 2.10013 0.00003 0.00011 -0.00385 -0.00374 2.09639 A63 2.09329 0.00001 -0.00022 0.00807 0.00785 2.10114 A64 2.09572 0.00006 -0.00026 0.00983 0.00957 2.10529 A65 2.09235 0.00005 0.00010 -0.00352 -0.00342 2.08893 A66 2.09511 -0.00011 0.00016 -0.00631 -0.00615 2.08897 A67 2.08952 -0.00003 0.00019 -0.00713 -0.00694 2.08258 A68 2.09289 0.00002 -0.00023 0.00850 0.00827 2.10116 A69 2.10078 0.00001 0.00004 -0.00137 -0.00133 2.09945 A70 2.10614 0.00000 0.00002 -0.00064 -0.00062 2.10552 A71 2.07701 0.00006 -0.00020 0.00787 0.00767 2.08468 A72 2.10003 -0.00007 0.00019 -0.00724 -0.00705 2.09298 A73 3.14364 -0.00023 -0.00018 -0.00631 -0.00649 3.13715 A74 3.14158 -0.00002 -0.00002 -0.00036 -0.00037 3.14121 D1 -0.01055 0.00020 0.00036 -0.00061 -0.00023 -0.01078 D2 3.07439 0.00021 0.00078 -0.01439 -0.01366 3.06074 D3 0.00504 -0.00023 -0.00047 0.00252 0.00204 0.00708 D4 3.13131 -0.00003 -0.00025 0.00608 0.00581 3.13712 D5 -2.89709 -0.00068 -0.00030 -0.00445 -0.00475 -2.90184 D6 -0.80813 0.00074 -0.00038 0.01307 0.01258 -0.79555 D7 1.26130 -0.00042 -0.00070 0.01546 0.01486 1.27617 D8 0.00099 0.00012 0.00011 0.00061 0.00074 0.00173 D9 3.13589 0.00004 0.00008 -0.00161 -0.00153 3.13437 D10 -0.00516 -0.00005 -0.00008 0.00085 0.00076 -0.00439 D11 3.13775 -0.00003 -0.00023 0.00682 0.00659 -3.13885 D12 -0.00650 0.00008 0.00005 0.00216 0.00223 -0.00427 D13 -3.10305 0.00004 0.00018 -0.00614 -0.00602 -3.10907 D14 0.00342 -0.00012 -0.00010 -0.00176 -0.00187 0.00155 D15 -3.13161 -0.00005 -0.00007 0.00041 0.00034 -3.13126 D16 0.00770 -0.00001 0.00002 -0.00202 -0.00199 0.00571 D17 -3.13514 -0.00003 0.00017 -0.00767 -0.00747 3.14058 D18 3.09933 0.00006 -0.00014 0.00788 0.00770 3.10703 D19 -0.04350 0.00005 0.00000 0.00224 0.00222 -0.04128 D20 1.78144 0.00016 -0.00014 0.01079 0.01062 1.79206 D21 -0.33532 -0.00003 -0.00005 0.00417 0.00412 -0.33119 D22 -2.41250 0.00008 -0.00005 0.00471 0.00469 -2.40781 D23 -1.30528 0.00006 0.00003 0.00020 0.00020 -1.30508 D24 2.86115 -0.00013 0.00012 -0.00642 -0.00630 2.85486 D25 0.78397 -0.00002 0.00013 -0.00588 -0.00573 0.77824 D26 0.01323 -0.00010 -0.00015 -0.00162 -0.00178 0.01145 D27 -3.07415 -0.00008 -0.00053 0.01139 0.01085 -3.06330 D28 -0.00950 -0.00007 -0.00022 0.00370 0.00346 -0.00603 D29 3.14064 0.00002 -0.00002 0.00245 0.00241 -3.14013 D30 1.14250 0.00028 0.00036 -0.00567 -0.00534 1.13716 D31 -0.96106 -0.00075 0.00069 -0.03036 -0.02968 -0.99074 D32 -3.00823 0.00015 0.00012 -0.00227 -0.00210 -3.01033 D33 -3.04900 0.00035 0.00022 0.00165 0.00183 -3.04718 D34 1.13062 -0.00068 0.00054 -0.02304 -0.02252 1.10810 D35 -0.91655 0.00021 -0.00002 0.00505 0.00506 -0.91149 D36 -0.96402 0.00052 0.00019 0.00502 0.00519 -0.95882 D37 -3.06758 -0.00050 0.00052 -0.01966 -0.01915 -3.08673 D38 1.16844 0.00039 -0.00005 0.00842 0.00842 1.17686 D39 -0.00673 -0.00076 -0.00302 -0.13763 -0.14068 -0.14741 D40 -3.08072 -0.00112 -0.00294 -0.16495 -0.16802 3.03445 D41 2.02861 -0.00062 -0.00320 -0.12351 -0.12659 1.90202 D42 -1.04538 -0.00098 -0.00312 -0.15083 -0.15393 -1.19931 D43 -2.14408 -0.00061 -0.00241 -0.15527 -0.15762 -2.30170 D44 1.06511 -0.00097 -0.00233 -0.18259 -0.18495 0.88016 D45 0.11457 -0.00053 -0.00029 -0.00985 -0.01017 0.10439 D46 -3.01899 -0.00047 0.00031 -0.02614 -0.02585 -3.04483 D47 -1.94455 0.00034 -0.00031 -0.00263 -0.00278 -1.94734 D48 1.20508 0.00040 0.00029 -0.01893 -0.01846 1.18662 D49 2.24346 -0.00043 -0.00080 0.01055 0.00960 2.25306 D50 -0.89009 -0.00037 -0.00020 -0.00575 -0.00607 -0.89617 D51 -3.10630 0.00003 0.00030 -0.01435 -0.01413 -3.12043 D52 -0.03487 -0.00005 -0.00055 0.01144 0.01084 -0.02403 D53 -0.03043 0.00040 0.00021 0.01277 0.01277 -0.01766 D54 3.04100 0.00031 -0.00064 0.03856 0.03774 3.07874 D55 0.06540 -0.00065 0.00006 -0.02575 -0.02580 0.03960 D56 -3.12283 0.00014 -0.00011 0.01140 0.01115 -3.11169 D57 -3.00927 -0.00109 0.00014 -0.05320 -0.05310 -3.06237 D58 0.08568 -0.00030 -0.00003 -0.01605 -0.01615 0.06953 D59 3.13432 0.00003 0.00052 -0.01874 -0.01823 3.11609 D60 -0.06407 -0.00008 -0.00029 0.00285 0.00244 -0.06162 D61 0.06043 0.00007 0.00133 -0.04356 -0.04228 0.01815 D62 -3.13796 -0.00005 0.00052 -0.02197 -0.02161 3.12362 D63 -3.09698 -0.00025 -0.00073 0.01116 0.01038 -3.08660 D64 0.11099 -0.00011 0.00008 -0.00809 -0.00803 0.10296 D65 0.10220 -0.00014 0.00008 -0.01044 -0.01041 0.09179 D66 -2.97301 0.00000 0.00089 -0.02970 -0.02882 -3.00182 D67 -0.04633 0.00020 0.00014 0.00610 0.00624 -0.04009 D68 3.02570 0.00005 -0.00071 0.02622 0.02549 3.05119 D69 3.04681 0.00081 -0.00035 0.04544 0.04494 3.09175 D70 -0.04701 -0.00000 -0.00016 0.00722 0.00706 -0.03995 D71 0.08339 0.00002 -0.00010 0.00429 0.00416 0.08755 D72 -3.11956 0.00000 0.00034 -0.01024 -0.00991 -3.12946 D73 -3.06609 -0.00004 -0.00068 0.02024 0.01957 -3.04652 D74 0.01415 -0.00006 -0.00024 0.00571 0.00550 0.01965 D75 0.00129 0.00023 0.00050 -0.00407 -0.00358 -0.00229 D76 3.13379 0.00013 0.00028 -0.00266 -0.00239 3.13139 D77 -3.12348 0.00001 0.00026 -0.00791 -0.00766 -3.13113 D78 0.00902 -0.00009 0.00004 -0.00650 -0.00647 0.00255 D79 -3.04813 -0.00009 0.00001 -0.00617 -0.00616 -3.05429 D80 0.09276 -0.00009 -0.00000 -0.00558 -0.00558 0.08719 D81 0.10300 0.00001 0.00024 -0.00759 -0.00735 0.09565 D82 -3.03929 0.00002 0.00023 -0.00699 -0.00676 -3.04605 D83 -3.13848 -0.00000 0.00003 -0.00102 -0.00099 -3.13948 D84 0.01107 -0.00001 0.00010 -0.00371 -0.00362 0.00745 D85 0.00381 -0.00001 0.00004 -0.00162 -0.00158 0.00223 D86 -3.12983 -0.00002 0.00010 -0.00431 -0.00421 -3.13403 D87 3.13907 -0.00000 -0.00005 0.00154 0.00149 3.14056 D88 -0.00177 0.00000 -0.00006 0.00208 0.00202 0.00025 D89 -0.00321 0.00000 -0.00006 0.00212 0.00206 -0.00114 D90 3.13914 0.00001 -0.00007 0.00266 0.00260 -3.14145 D91 -0.00163 0.00001 0.00001 -0.00001 -0.00001 -0.00164 D92 -3.14037 0.00000 0.00002 -0.00083 -0.00080 -3.14117 D93 3.13216 0.00001 -0.00006 0.00266 0.00259 3.13476 D94 -0.00657 0.00001 -0.00004 0.00184 0.00180 -0.00477 D95 -0.00118 0.00000 -0.00003 0.00118 0.00115 -0.00003 D96 3.14158 0.00000 -0.00000 0.00022 0.00022 -3.14138 D97 3.13756 0.00001 -0.00005 0.00198 0.00193 3.13949 D98 -0.00285 0.00001 -0.00002 0.00101 0.00099 -0.00186 D99 0.00178 -0.00001 0.00001 -0.00069 -0.00067 0.00111 D100 -3.14085 -0.00000 0.00003 -0.00097 -0.00094 3.14140 D101 -3.14099 -0.00001 -0.00002 0.00028 0.00026 -3.14073 D102 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D103 0.00044 0.00000 0.00003 -0.00098 -0.00095 -0.00051 D104 3.14127 -0.00000 0.00004 -0.00152 -0.00147 3.13980 D105 -3.14011 -0.00000 0.00002 -0.00070 -0.00069 -3.14080 D106 0.00072 -0.00001 0.00003 -0.00125 -0.00122 -0.00050 Item Value Threshold Converged? Maximum Force 0.003467 0.000002 NO RMS Force 0.000642 0.000001 NO Maximum Displacement 0.622144 0.000006 NO RMS Displacement 0.100579 0.000004 NO Predicted change in Energy=-1.002699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.168101 5.344329 7.727298 2 9 0 -0.144405 7.495399 1.273293 3 9 0 2.724717 10.137295 5.062676 4 8 0 2.709063 5.895799 5.021069 5 1 0 1.772157 5.684732 4.975509 6 7 0 5.148333 6.054871 1.643992 7 7 0 4.914653 8.113347 2.531446 8 7 0 4.734270 7.167217 3.479872 9 7 0 1.862596 7.727742 8.728995 10 7 0 -0.054282 9.164597 15.941007 11 6 0 5.161405 7.400024 1.448268 12 6 0 4.872469 5.948236 2.934730 13 6 0 4.396275 7.517041 4.838243 14 6 0 2.894027 7.285267 5.128851 15 6 0 2.001596 8.093580 4.120901 16 6 0 1.281489 7.418466 3.133002 17 6 0 0.521832 8.158338 2.240523 18 6 0 0.399660 9.548347 2.346750 19 6 0 1.143240 10.216825 3.304819 20 6 0 1.937826 9.488886 4.148122 21 6 0 2.539032 7.814850 6.456250 22 6 0 2.174227 7.104742 7.584010 23 6 0 1.758836 5.508606 9.346875 24 6 0 1.633027 6.857186 9.719130 25 6 0 1.272636 7.336273 11.062430 26 6 0 1.130150 6.446079 12.136213 27 6 0 0.787962 6.913365 13.393974 28 6 0 0.585969 8.287117 13.588736 29 6 0 0.727374 9.188069 12.523398 30 6 0 1.068330 8.708576 11.271284 31 6 0 0.233127 8.773540 14.884531 32 1 0 5.363969 7.864344 0.492632 33 1 0 4.770448 5.040869 3.510396 34 1 0 1.328723 6.343147 3.015258 35 1 0 -0.315244 10.052562 1.697243 36 1 0 2.569837 8.893528 6.579594 37 1 0 1.615757 4.629152 9.959140 38 1 0 1.288711 5.382702 12.005112 39 1 0 0.679614 6.221028 14.220094 40 1 0 0.570178 10.249021 12.678200 41 1 0 1.178461 9.395710 10.441182 42 1 0 4.656562 8.560640 4.992316 43 1 0 4.972297 6.894559 5.523631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.185330 0.000000 3 F 5.512038 5.437913 0.000000 4 O 2.814326 4.974619 4.241729 0.000000 5 H 2.800891 4.545121 4.554151 0.961466 0.000000 6 N 6.811260 5.497782 5.850427 4.168931 4.757580 7 N 6.496760 5.249655 3.911433 3.997546 4.663356 8 N 5.286660 5.364529 3.919813 2.844865 3.634392 9 N 2.603342 7.724605 4.471140 4.221521 4.274427 10 N 9.327296 14.762661 11.269741 11.728860 11.648497 11 C 7.253411 5.309551 5.147237 4.587111 5.183691 12 C 5.535975 5.506643 5.166160 3.005975 3.721041 13 C 4.246419 5.772963 3.116120 2.347027 3.203465 14 C 3.323573 4.913405 2.857816 1.405863 1.960565 15 C 4.537864 3.615524 2.363602 2.478116 2.566232 16 C 5.118172 2.344698 3.632985 2.814478 2.577096 17 C 6.382284 1.348664 4.090662 4.199345 3.893865 18 C 7.053471 2.379688 3.623396 5.081972 4.870488 19 C 6.659571 3.631981 2.365894 4.905974 4.870997 20 C 5.480956 4.071157 1.369686 3.777184 3.896614 21 C 2.802968 5.845163 2.714826 2.402376 2.705197 22 C 1.766246 6.734524 3.982027 2.883792 2.997059 23 C 1.678545 8.529501 6.380599 4.445835 4.374933 24 C 2.557819 8.654406 5.799437 4.914661 4.888348 25 C 3.986578 9.892448 6.778740 6.374663 6.326747 26 C 4.661515 10.987656 8.136501 7.308970 7.229627 27 C 6.039692 12.170414 9.140858 8.650527 8.564388 28 C 6.746821 12.362459 8.982822 9.144990 9.075634 29 C 6.312892 11.410083 7.781567 8.429179 8.386630 30 C 5.008741 10.144079 6.582680 7.047617 7.019672 31 C 8.168819 13.676329 10.224318 10.568800 10.492763 32 H 8.300870 5.575638 5.746065 5.606286 6.143940 33 H 4.964531 5.931706 5.706851 2.694875 3.398656 34 H 4.889326 2.555824 4.531697 2.475629 2.114882 35 H 8.043384 2.597692 4.535932 6.121515 5.846556 36 H 3.751723 6.121986 1.967736 3.381533 3.675018 37 H 2.407837 9.314369 7.452838 5.213852 5.096595 38 H 4.367435 11.031285 8.536140 7.145454 7.052678 39 H 6.718675 13.035439 10.167492 9.425841 9.324356 40 H 7.149881 11.754360 7.915222 9.064051 9.033767 41 H 4.975766 9.455757 5.645280 6.630969 6.633055 42 H 4.900737 6.165643 2.494558 3.300751 4.073196 43 H 3.888815 6.678849 3.972334 2.524345 3.464825 6 7 8 9 10 6 N 0.000000 7 N 2.253775 0.000000 8 N 2.186142 1.351743 0.000000 9 N 7.986979 6.919058 6.009493 0.000000 10 N 15.528755 14.339169 13.498135 7.599479 0.000000 11 C 1.359380 1.320225 2.089033 7.999909 15.503438 12 C 1.324188 2.202753 1.342459 6.767532 14.275192 13 C 3.592599 2.438361 1.442840 4.647782 12.074488 14 C 4.328973 3.393399 2.473775 3.771031 11.363412 15 C 4.493703 3.318533 2.955770 4.624683 12.045273 16 C 4.362226 3.747614 3.479245 5.634579 12.995317 17 C 5.117121 4.402674 4.501438 6.639528 13.749462 18 C 5.937014 4.741150 5.073716 6.796163 13.607246 19 C 6.010073 4.387059 4.714472 6.011214 12.736345 20 C 5.326394 3.656124 3.695511 4.908329 11.964355 21 C 5.750113 4.597473 3.754640 2.372873 9.925105 22 C 6.725425 5.835719 4.837528 1.340237 8.890931 23 C 8.433356 7.949461 6.784241 2.305885 7.754756 24 C 8.843582 8.000613 6.974394 1.338259 6.847109 25 C 10.264989 9.308374 8.337067 2.438487 5.376243 26 C 11.242132 10.457236 9.404359 3.713256 4.823865 27 C 12.562322 11.681783 10.673670 4.855932 3.502113 28 C 12.979791 11.875662 10.984157 5.055665 2.590960 29 C 12.154146 10.887030 10.095762 4.221229 3.505936 30 C 10.787647 9.567302 8.747629 2.838331 4.824368 31 C 14.382707 13.226913 12.365549 6.452866 1.162614 32 H 2.155532 2.102535 3.131471 8.950752 16.422557 33 H 2.157420 3.227887 2.126875 6.550471 13.957193 34 H 4.068524 4.028222 3.534503 5.903297 13.302190 35 H 6.770158 5.639883 6.082810 7.719671 14.273801 36 H 6.250342 4.742820 4.156103 2.545422 9.726023 37 H 9.146225 8.842678 7.625471 3.342969 7.690385 38 H 11.077061 10.504961 9.366754 4.069582 5.621176 39 H 13.347486 12.575408 11.519022 5.815651 3.487799 40 H 12.661127 11.242428 10.556819 4.860392 3.494543 41 H 10.213307 8.841239 8.128333 2.486311 5.641023 42 H 4.210937 2.514470 2.057949 4.739488 11.934431 43 H 3.973369 3.231398 2.075560 4.542995 11.787336 11 12 13 14 15 11 C 0.000000 12 C 2.097794 0.000000 13 C 3.477218 2.512225 0.000000 14 C 4.324450 3.242846 1.547553 0.000000 15 C 4.196234 3.775105 2.565436 1.570276 0.000000 16 C 4.229943 3.885361 3.552387 2.569326 1.396524 17 C 4.767426 4.928947 4.708579 3.838229 2.393683 18 C 5.300640 5.771702 5.129003 4.368465 2.798242 19 C 5.246599 5.680226 4.496938 3.871225 2.431241 20 C 4.695106 4.756117 3.226206 2.594626 1.397027 21 C 5.668228 4.618471 2.481126 1.472572 2.412547 22 C 6.830648 5.498529 3.556223 2.564860 3.605651 23 C 8.805847 7.141680 5.596218 4.715603 5.835394 24 C 9.008401 7.572864 5.647478 4.779544 5.744970 25 C 10.371052 8.996942 6.966370 6.151331 7.020664 26 C 11.462687 9.945858 8.066902 7.274519 8.229149 27 C 12.730426 11.269892 9.305101 8.537335 9.426330 28 C 13.004327 11.719739 9.575102 8.826125 9.575037 29 C 12.063011 10.937133 8.678409 7.936899 8.568751 30 C 10.721811 9.570219 7.340231 6.564180 7.237208 31 C 14.377331 13.126446 10.947077 10.220990 10.929115 32 H 1.081603 3.142751 4.465578 5.284929 4.952014 33 H 3.157662 1.079405 2.834539 3.343303 4.166330 34 H 4.273394 3.566592 3.756484 2.793750 2.176975 35 H 6.090290 6.729728 6.204285 5.452823 3.883230 36 H 5.939469 5.221292 2.874525 2.190036 2.647260 37 H 9.627268 7.854202 6.503443 5.658675 6.799718 38 H 11.424286 9.769083 8.097924 7.312985 8.367666 39 H 13.586612 12.042171 10.174102 9.417373 10.356050 40 H 12.462245 11.486587 9.141535 8.436634 8.939924 41 H 10.035892 9.048624 6.728793 5.968082 6.505309 42 H 3.763267 3.332407 1.086548 2.179851 2.833082 43 H 4.110942 2.758242 1.090433 2.151211 3.497194 16 17 18 19 20 16 C 0.000000 17 C 1.386004 0.000000 18 C 2.435613 1.399406 0.000000 19 C 2.807035 2.399217 1.384799 0.000000 20 C 2.397475 2.722927 2.369479 1.368365 0.000000 21 C 3.575264 4.686089 4.946708 4.201100 2.913984 22 C 4.550481 5.691513 6.045592 5.390683 4.188717 23 C 6.518255 7.684497 8.195646 7.684577 6.549939 24 C 6.619343 7.671852 7.944528 7.257441 6.168864 25 C 7.929860 8.891881 9.034293 8.276162 7.272131 26 C 9.056835 10.061141 10.295206 9.602719 8.586071 27 C 10.285245 11.225874 11.363762 10.622153 9.666503 28 C 10.514784 11.349124 11.314047 10.478228 9.612334 29 C 9.571733 10.336349 10.188295 9.285121 8.467641 30 C 8.242661 9.063998 8.988862 8.108329 7.218334 31 C 11.875762 12.662257 12.562802 11.704747 10.894411 32 H 4.882315 5.156341 5.560395 5.590807 5.266896 33 H 4.238895 5.420510 6.385548 6.323719 5.311807 34 H 1.082776 2.132183 3.403435 3.888911 3.398538 35 H 3.398444 2.141013 1.089578 2.176800 3.376516 36 H 3.964171 4.854108 4.801607 3.809258 2.581850 37 H 7.381610 8.557386 9.144717 8.702031 7.582128 38 H 9.102677 10.180346 10.555897 9.954145 8.889004 39 H 11.167798 12.136234 12.333925 11.632908 10.663330 40 H 9.981424 10.645111 10.356586 9.390938 8.672399 41 H 7.571632 8.319439 8.133244 7.183533 6.339395 42 H 4.019046 4.982992 5.108405 4.234859 2.994300 43 H 4.428504 5.672969 6.167996 5.533738 4.222626 21 22 23 24 25 21 C 0.000000 22 C 1.381730 0.000000 23 C 3.779309 2.414103 0.000000 24 C 3.519141 2.216511 1.404659 0.000000 25 C 4.801010 3.600817 2.553407 1.471007 0.000000 26 C 6.010030 4.716618 3.009071 2.502835 1.402055 27 C 7.211862 5.976123 4.392602 3.771176 2.418648 28 C 7.410118 6.322761 5.204721 4.256158 2.785289 29 C 6.479052 5.552584 4.969170 3.757278 2.420926 30 C 5.113342 4.170286 3.797361 2.481070 1.403059 31 C 8.790461 7.736302 6.607058 5.684496 4.213641 32 H 6.599050 7.812752 9.846020 10.003128 11.346299 33 H 4.620849 5.253025 6.584306 7.189632 8.633470 34 H 3.933342 4.708332 6.400846 6.730433 8.108417 35 H 5.983510 7.038546 9.135985 8.851941 9.879591 36 H 1.086144 2.089285 4.446713 3.857588 4.919715 37 H 4.824038 3.475871 1.081101 2.240990 2.943380 38 H 6.186155 4.826562 2.702423 2.741964 2.169181 39 H 8.140944 6.859477 5.041877 4.644606 3.400924 40 H 6.965217 6.197600 5.914572 4.624964 3.404153 41 H 4.497773 3.795197 4.079696 2.678077 2.153160 42 H 2.680157 3.872790 6.055899 5.863983 7.056651 43 H 2.763601 3.481169 5.183088 5.362307 6.675396 26 27 28 29 30 26 C 0.000000 27 C 1.384707 0.000000 28 C 2.407359 1.402116 0.000000 29 C 2.798330 2.436361 1.402374 0.000000 30 C 2.422977 2.794137 2.404346 1.383457 0.000000 31 C 3.711466 2.447418 1.428353 2.447665 3.709088 32 H 12.470352 13.721838 13.946898 12.961080 11.633769 33 H 9.467371 10.819037 11.385119 10.713539 9.348216 34 H 9.123696 10.408425 10.776322 9.942832 8.592149 35 H 11.138581 12.160804 12.055562 10.910547 9.766414 36 H 6.240090 7.316550 7.309687 6.229785 4.929573 37 H 2.876923 4.207251 5.255011 5.305503 4.320081 38 H 1.083096 2.126644 3.381913 3.881305 3.412990 39 H 2.143872 1.083301 2.162430 3.418243 3.877431 40 H 3.881970 3.418532 2.162959 1.083648 2.144887 41 H 3.402321 3.877307 3.389265 2.140611 1.083214 42 H 8.242707 9.395076 9.515407 8.517592 7.233446 43 H 7.660906 8.913547 9.285742 8.501547 7.181026 31 32 33 34 35 31 C 0.000000 32 H 15.306173 0.000000 33 H 12.801995 4.175066 0.000000 34 H 12.164981 4.996088 3.713026 0.000000 35 H 13.260512 6.204261 7.366740 4.266094 0.000000 36 H 8.628243 6.776245 5.394965 4.555140 5.788300 37 H 6.583851 10.683179 7.190820 7.158048 10.069810 38 H 4.571990 12.462081 9.186923 9.041102 11.429454 39 H 2.675097 14.597495 11.524987 11.224286 13.133628 40 H 2.675545 13.309966 11.349703 10.450057 11.018348 41 H 4.585204 10.901248 8.938837 8.030259 8.894891 42 H 10.838267 4.607864 3.820713 4.461003 6.148349 43 H 10.659116 5.138564 2.744089 4.457759 7.250677 36 37 38 39 40 36 H 0.000000 37 H 5.524174 0.000000 38 H 6.588127 2.204722 0.000000 39 H 8.312185 4.643938 2.445390 0.000000 40 H 6.559649 6.330044 4.964916 4.314410 0.000000 41 H 4.135212 4.810787 4.308394 4.960607 2.470303 42 H 2.642856 7.026552 8.403631 10.317063 8.866904 43 H 3.298901 6.006011 7.606847 9.721586 9.045382 41 42 43 41 H 0.000000 42 H 6.518027 0.000000 43 H 6.695615 1.777023 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3205296 0.0587782 0.0552938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2806.5421232230 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.006783 0.012633 -0.006392 Rot= 1.000000 -0.000555 0.000189 -0.000553 Ang= -0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1918 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2355. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2592 1219. Error on total polarization charges = 0.00857 SCF Done: E(RPBE1PBE) = -1753.09470737 A.U. after 15 cycles NFock= 15 Conv=0.56D-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 0.000962553 -0.000474393 -0.002820316 2 9 -0.000147644 0.001795299 0.002406318 3 9 0.004303843 0.004394257 -0.003466530 4 8 0.005098894 0.001103757 0.000629543 5 1 -0.005554450 0.000969949 -0.000931265 6 7 -0.000179963 -0.002799022 0.001644265 7 7 -0.000533176 0.004348315 0.001917325 8 7 0.001204155 0.003919596 -0.001175285 9 7 -0.000519888 -0.002266959 0.001409451 10 7 0.000380448 -0.000339342 -0.001440308 11 6 -0.001504402 -0.004207025 0.007139998 12 6 0.002033216 0.000062876 -0.007104989 13 6 -0.001376347 -0.000673031 -0.004560072 14 6 -0.001730130 0.004129737 -0.000630833 15 6 0.000494740 0.000702291 0.001186682 16 6 -0.000248997 -0.000304312 0.000821201 17 6 0.000087351 0.001332352 -0.002929135 18 6 0.001365941 -0.001643928 -0.000840299 19 6 -0.001896915 -0.002877755 -0.001106451 20 6 -0.001215271 -0.002127182 0.000381753 21 6 -0.000317783 -0.003129265 0.005207363 22 6 0.001592128 0.002026592 -0.003072201 23 6 -0.001569094 0.000503902 0.003442510 24 6 0.000050419 -0.000456738 0.000968719 25 6 0.000206641 -0.000645810 -0.000514591 26 6 -0.000323395 0.002623089 -0.000388172 27 6 0.000101222 0.001939786 -0.001359292 28 6 -0.000267695 0.000415635 0.000917152 29 6 0.000202482 -0.002955913 0.000447551 30 6 0.000391863 -0.001600510 -0.000543652 31 6 -0.000711601 0.000477367 0.002844237 32 1 -0.000168112 -0.000103461 0.000198310 33 1 -0.000121412 -0.000980316 -0.000644473 34 1 0.000771559 -0.000652182 -0.000044889 35 1 -0.000205097 0.000040555 -0.000040423 36 1 -0.001096304 -0.002906173 0.000601956 37 1 -0.000326192 0.000107312 0.000797579 38 1 0.000315487 -0.000874439 -0.000548387 39 1 -0.000252861 0.000261040 0.001073925 40 1 -0.000222376 0.000347630 0.000763341 41 1 0.000333969 -0.000265004 -0.001114534 42 1 -0.000268571 0.001767917 -0.000558347 43 1 0.000860764 -0.000986492 0.001035264 ------------------------------------------------------------------- Cartesian Forces: Max 0.007139998 RMS 0.002017463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011239312 RMS 0.002210643 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= 1.92D-03 DEPred=-1.00D-03 R=-1.91D+00 Trust test=-1.91D+00 RLast= 4.22D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00893 0.01132 0.01147 0.01197 Eigenvalues --- 0.01435 0.01542 0.01559 0.01603 0.01692 Eigenvalues --- 0.01701 0.01715 0.01797 0.01832 0.01958 Eigenvalues --- 0.02039 0.02077 0.02078 0.02096 0.02139 Eigenvalues --- 0.02146 0.02180 0.02180 0.02181 0.02205 Eigenvalues --- 0.02212 0.02215 0.02219 0.02256 0.02257 Eigenvalues --- 0.02287 0.02326 0.02452 0.02465 0.02524 Eigenvalues --- 0.02561 0.03333 0.04413 0.05504 0.06457 Eigenvalues --- 0.06971 0.07561 0.09311 0.12223 0.12839 Eigenvalues --- 0.15988 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16107 Eigenvalues --- 0.16424 0.17050 0.19772 0.22001 0.22043 Eigenvalues --- 0.22136 0.22975 0.23470 0.23581 0.23662 Eigenvalues --- 0.23798 0.24079 0.24648 0.24965 0.24982 Eigenvalues --- 0.24985 0.24996 0.24998 0.24999 0.25000 Eigenvalues --- 0.26014 0.26990 0.27693 0.28183 0.31180 Eigenvalues --- 0.34346 0.34551 0.34952 0.34975 0.35304 Eigenvalues --- 0.35359 0.35364 0.35381 0.35441 0.35521 Eigenvalues --- 0.35605 0.35789 0.35797 0.35877 0.36460 Eigenvalues --- 0.39871 0.41027 0.41671 0.42487 0.42635 Eigenvalues --- 0.42918 0.44123 0.44471 0.45496 0.45659 Eigenvalues --- 0.46297 0.46713 0.46803 0.46989 0.47585 Eigenvalues --- 0.48320 0.48676 0.51673 0.51946 0.52533 Eigenvalues --- 0.53933 0.54101 0.54267 0.55835 0.57371 Eigenvalues --- 0.59661 0.63286 1.26769 RFO step: Lambda=-4.44592480D-04 EMin= 2.30132356D-03 Quartic linear search produced a step of -0.74078. Iteration 1 RMS(Cart)= 0.07907052 RMS(Int)= 0.00303047 Iteration 2 RMS(Cart)= 0.00483078 RMS(Int)= 0.00003664 Iteration 3 RMS(Cart)= 0.00001608 RMS(Int)= 0.00003550 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33772 0.00124 0.00960 -0.00471 0.00489 3.34261 R2 3.17199 0.00428 0.01911 -0.00621 0.01290 3.18489 R3 2.54861 -0.00253 -0.00983 0.00390 -0.00593 2.54268 R4 2.58833 0.00224 -0.01315 0.00863 -0.00451 2.58382 R5 1.81691 0.00524 0.00755 -0.00074 0.00681 1.82372 R6 2.65670 -0.00197 0.00630 -0.00644 -0.00013 2.65656 R7 2.56886 -0.00065 -0.00079 -0.00032 -0.00111 2.56775 R8 2.50235 -0.00635 -0.00720 -0.00099 -0.00819 2.49416 R9 2.55442 -0.00355 -0.00039 -0.00311 -0.00350 2.55092 R10 2.49486 -0.00023 -0.00114 0.00044 -0.00070 2.49416 R11 2.53688 0.00416 0.00615 0.00013 0.00628 2.54315 R12 2.72657 -0.00175 -0.00501 0.00114 -0.00387 2.72271 R13 2.53268 0.00146 -0.00429 0.00369 -0.00059 2.53209 R14 2.52894 0.00080 0.00631 -0.00296 0.00334 2.53229 R15 2.19702 -0.00152 -0.00089 -0.00001 -0.00090 2.19612 R16 2.04393 -0.00025 0.00027 -0.00067 -0.00040 2.04354 R17 2.03978 0.00049 0.00145 -0.00032 0.00113 2.04091 R18 2.92445 0.00040 -0.00269 0.00327 0.00058 2.92503 R19 2.05328 0.00155 0.00254 -0.00078 0.00176 2.05504 R20 2.06062 0.00167 0.00360 0.00010 0.00370 2.06432 R21 2.96739 0.00078 -0.00016 -0.00002 -0.00018 2.96721 R22 2.78276 0.00369 0.00151 0.00131 0.00282 2.78558 R23 2.63905 0.00112 0.00121 0.00111 0.00237 2.64142 R24 2.64000 0.00170 -0.00112 0.00090 -0.00023 2.63977 R25 2.61917 0.00040 0.00149 -0.00082 0.00073 2.61989 R26 2.04615 0.00069 0.00115 -0.00020 0.00094 2.04709 R27 2.64449 -0.00411 0.00084 -0.00486 -0.00401 2.64048 R28 2.61689 -0.00182 -0.01489 0.00705 -0.00788 2.60901 R29 2.05900 0.00018 -0.00074 0.00058 -0.00016 2.05885 R30 2.58583 0.00090 -0.00646 0.00442 -0.00209 2.58375 R31 2.61109 0.00121 0.00542 -0.00206 0.00336 2.61445 R32 2.05251 -0.00285 -0.00137 -0.00095 -0.00232 2.05020 R33 2.65442 -0.00129 -0.01104 0.00518 -0.00586 2.64856 R34 2.04298 0.00041 0.00048 0.00022 0.00070 2.04369 R35 2.77980 -0.00011 0.00014 -0.00021 -0.00007 2.77973 R36 2.64950 -0.00100 -0.00131 -0.00022 -0.00154 2.64796 R37 2.65140 -0.00200 -0.00162 -0.00118 -0.00280 2.64859 R38 2.61672 0.00139 0.00030 0.00127 0.00157 2.61828 R39 2.04676 0.00097 0.00249 -0.00027 0.00223 2.04898 R40 2.64961 -0.00158 -0.00103 -0.00109 -0.00211 2.64750 R41 2.04714 0.00068 0.00169 -0.00015 0.00154 2.04868 R42 2.65010 -0.00097 -0.00130 -0.00026 -0.00156 2.64855 R43 2.69920 0.00140 0.00129 0.00085 0.00214 2.70133 R44 2.61435 0.00179 0.00135 0.00102 0.00237 2.61673 R45 2.04780 0.00048 0.00152 -0.00032 0.00120 2.04900 R46 2.04698 0.00072 0.00129 0.00017 0.00146 2.04844 A1 1.55237 0.00122 -0.00032 0.00263 0.00227 1.55464 A2 1.92709 -0.00385 -0.01885 0.00111 -0.01774 1.90935 A3 1.79470 -0.00317 -0.00299 -0.00703 -0.01003 1.78467 A4 1.79509 -0.00485 -0.00428 -0.00812 -0.01240 1.78269 A5 1.91442 0.00148 -0.00079 0.00440 0.00361 1.91803 A6 2.12012 -0.00275 -0.00674 -0.00120 -0.00792 2.11220 A7 2.24795 0.00126 0.00726 -0.00299 0.00429 2.25224 A8 1.94935 0.00273 0.00520 0.00166 0.00683 1.95618 A9 1.99843 0.00551 0.00601 0.00927 0.01528 2.01372 A10 2.15773 -0.00275 -0.00357 -0.00423 -0.00780 2.14993 A11 2.12699 -0.00276 -0.00243 -0.00506 -0.00749 2.11950 A12 1.92212 0.00103 0.00205 0.00150 0.00354 1.92566 A13 2.22337 -0.00157 -0.00412 -0.00212 -0.00623 2.21713 A14 2.13767 0.00054 0.00209 0.00062 0.00271 2.14039 A15 1.94752 0.00292 0.00808 0.00047 0.00856 1.95608 A16 1.88626 -0.00127 -0.00586 -0.00073 -0.00660 1.87965 A17 1.90667 -0.00061 0.00363 -0.00297 0.00066 1.90733 A18 1.92811 -0.00124 -0.00477 0.00078 -0.00398 1.92413 A19 1.88521 -0.00050 -0.00250 0.00151 -0.00097 1.88424 A20 1.90988 0.00070 0.00148 0.00091 0.00239 1.91227 A21 1.83521 0.00406 0.00091 -0.00163 -0.00064 1.83457 A22 1.96576 -0.00343 -0.01320 -0.00021 -0.01335 1.95241 A23 1.97450 -0.00546 -0.00989 -0.00988 -0.01971 1.95479 A24 1.93270 -0.00410 -0.00507 0.00612 0.00100 1.93370 A25 1.92775 0.00042 0.01598 -0.00114 0.01473 1.94248 A26 1.83018 0.00815 0.01118 0.00689 0.01797 1.84815 A27 2.09241 -0.00940 -0.00210 -0.00573 -0.00782 2.08459 A28 2.12652 0.01124 -0.00473 0.01183 0.00712 2.13364 A29 2.06357 -0.00188 0.00590 -0.00595 0.00005 2.06363 A30 2.07153 0.00203 0.00777 -0.00138 0.00657 2.07810 A31 2.13474 -0.00149 -0.00352 0.00241 -0.00111 2.13363 A32 2.07605 -0.00052 -0.00515 -0.00065 -0.00581 2.07024 A33 2.06027 0.00112 0.00562 -0.00107 0.00447 2.06474 A34 2.09389 -0.00089 -0.00081 -0.00126 -0.00214 2.09175 A35 2.12846 -0.00025 -0.00542 0.00211 -0.00324 2.12522 A36 2.07730 -0.00077 -0.01941 0.00968 -0.00973 2.06757 A37 2.06200 0.00037 0.01066 -0.00573 0.00495 2.06695 A38 2.14283 0.00041 0.00802 -0.00385 0.00420 2.14703 A39 2.07302 0.00335 0.04233 -0.01970 0.02252 2.09555 A40 2.04834 0.00578 0.01436 -0.00280 0.01150 2.05984 A41 2.08664 -0.00330 0.01728 -0.01310 0.00412 2.09075 A42 2.14816 -0.00252 -0.03232 0.01579 -0.01667 2.13149 A43 2.23262 -0.00316 0.00011 -0.00557 -0.00545 2.22716 A44 2.04057 0.00279 0.00336 0.00158 0.00495 2.04552 A45 2.00997 0.00038 -0.00347 0.00399 0.00052 2.01049 A46 1.97490 -0.00277 -0.00446 -0.00187 -0.00634 1.96856 A47 2.18874 0.00045 0.00051 -0.00105 -0.00052 2.18822 A48 2.11739 0.00234 0.00449 0.00297 0.00748 2.12487 A49 1.95142 -0.00094 -0.00329 0.00024 -0.00309 1.94833 A50 2.09335 0.00124 0.00445 0.00033 0.00478 2.09813 A51 2.23834 -0.00031 -0.00120 -0.00042 -0.00162 2.23672 A52 1.99665 -0.00025 0.00286 -0.00251 0.00031 1.99697 A53 2.10110 -0.00055 -0.00617 0.00300 -0.00317 2.09793 A54 2.18540 0.00079 0.00331 -0.00053 0.00279 2.18818 A55 2.11471 0.00212 0.00550 0.00072 0.00623 2.12093 A56 2.08306 -0.00090 -0.00104 -0.00100 -0.00204 2.08103 A57 2.08541 -0.00122 -0.00446 0.00027 -0.00419 2.08122 A58 2.10192 0.00082 0.00291 -0.00018 0.00272 2.10465 A59 2.11272 -0.00088 -0.00450 0.00056 -0.00394 2.10878 A60 2.06854 0.00007 0.00158 -0.00037 0.00121 2.06975 A61 2.08565 0.00087 0.00304 -0.00018 0.00286 2.08851 A62 2.09639 0.00050 0.00277 0.00019 0.00296 2.09935 A63 2.10114 -0.00136 -0.00582 -0.00001 -0.00583 2.09532 A64 2.10529 -0.00205 -0.00709 0.00031 -0.00678 2.09851 A65 2.08893 0.00074 0.00253 0.00011 0.00265 2.09158 A66 2.08897 0.00131 0.00456 -0.00042 0.00413 2.09310 A67 2.08258 0.00146 0.00514 -0.00017 0.00497 2.08755 A68 2.10116 -0.00147 -0.00613 0.00009 -0.00603 2.09512 A69 2.09945 0.00001 0.00098 0.00008 0.00106 2.10051 A70 2.10552 0.00013 0.00046 -0.00006 0.00040 2.10592 A71 2.08468 -0.00104 -0.00568 0.00056 -0.00512 2.07956 A72 2.09298 0.00091 0.00522 -0.00051 0.00472 2.09770 A73 3.13715 0.00040 0.00481 -0.00545 -0.00064 3.13651 A74 3.14121 0.00001 0.00028 -0.00056 -0.00029 3.14092 D1 -0.01078 0.00022 0.00017 0.01260 0.01276 0.00197 D2 3.06074 0.00068 0.01012 0.01367 0.02376 3.08450 D3 0.00708 -0.00028 -0.00151 -0.01416 -0.01570 -0.00862 D4 3.13712 -0.00010 -0.00430 -0.00172 -0.00601 3.13111 D5 -2.90184 0.00193 0.00352 -0.00014 0.00341 -2.89844 D6 -0.79555 -0.00239 -0.00932 0.00616 -0.00318 -0.79874 D7 1.27617 0.00186 -0.01101 0.00794 -0.00307 1.27310 D8 0.00173 0.00006 -0.00055 0.00416 0.00362 0.00535 D9 3.13437 0.00011 0.00113 0.00139 0.00253 3.13689 D10 -0.00439 -0.00001 -0.00057 -0.00118 -0.00173 -0.00612 D11 -3.13885 -0.00020 -0.00488 -0.00077 -0.00564 3.13870 D12 -0.00427 0.00006 -0.00165 0.00422 0.00254 -0.00173 D13 -3.10907 0.00002 0.00446 -0.00148 0.00301 -3.10606 D14 0.00155 -0.00007 0.00139 -0.00525 -0.00387 -0.00232 D15 -3.13126 -0.00012 -0.00025 -0.00254 -0.00279 -3.13405 D16 0.00571 -0.00001 0.00148 -0.00192 -0.00045 0.00526 D17 3.14058 0.00016 0.00553 -0.00232 0.00321 -3.13939 D18 3.10703 -0.00007 -0.00570 0.00439 -0.00130 3.10573 D19 -0.04128 0.00009 -0.00165 0.00399 0.00236 -0.03892 D20 1.79206 -0.00051 -0.00787 0.00375 -0.00411 1.78795 D21 -0.33119 0.00004 -0.00306 0.00297 -0.00009 -0.33128 D22 -2.40781 0.00028 -0.00348 0.00399 0.00049 -2.40732 D23 -1.30508 -0.00054 -0.00015 -0.00331 -0.00344 -1.30852 D24 2.85486 0.00002 0.00466 -0.00409 0.00058 2.85543 D25 0.77824 0.00026 0.00424 -0.00308 0.00116 0.77940 D26 0.01145 -0.00006 0.00132 -0.00717 -0.00587 0.00558 D27 -3.06330 -0.00043 -0.00804 -0.00802 -0.01608 -3.07938 D28 -0.00603 -0.00017 -0.00257 -0.00388 -0.00645 -0.01248 D29 -3.14013 -0.00005 -0.00179 0.00223 0.00042 -3.13971 D30 1.13716 0.00042 0.00395 0.00261 0.00658 1.14375 D31 -0.99074 0.00434 0.02199 0.00047 0.02247 -0.96827 D32 -3.01033 -0.00343 0.00156 -0.01093 -0.00939 -3.01973 D33 -3.04718 -0.00008 -0.00135 0.00253 0.00120 -3.04598 D34 1.10810 0.00384 0.01668 0.00039 0.01709 1.12519 D35 -0.91149 -0.00394 -0.00375 -0.01101 -0.01478 -0.92627 D36 -0.95882 -0.00026 -0.00385 0.00502 0.00118 -0.95764 D37 -3.08673 0.00366 0.01419 0.00288 0.01707 -3.06966 D38 1.17686 -0.00412 -0.00624 -0.00852 -0.01479 1.16207 D39 -0.14741 0.00170 0.10421 -0.01321 0.09099 -0.05642 D40 3.03445 0.00309 0.12447 -0.01756 0.10697 3.14141 D41 1.90202 0.00186 0.09378 -0.01133 0.08236 1.98437 D42 -1.19931 0.00325 0.11403 -0.01568 0.09833 -1.10098 D43 -2.30170 0.00498 0.11676 -0.00553 0.11123 -2.19047 D44 0.88016 0.00637 0.13701 -0.00988 0.12721 1.00736 D45 0.10439 0.00129 0.00754 -0.01472 -0.00716 0.09723 D46 -3.04483 0.00153 0.01915 -0.01333 0.00583 -3.03900 D47 -1.94734 -0.00061 0.00206 -0.00552 -0.00345 -1.95078 D48 1.18662 -0.00036 0.01367 -0.00413 0.00955 1.19617 D49 2.25306 -0.00066 -0.00711 -0.01616 -0.02329 2.22976 D50 -0.89617 -0.00042 0.00450 -0.01477 -0.01030 -0.90647 D51 -3.12043 0.00010 0.01046 -0.00055 0.00991 -3.11051 D52 -0.02403 0.00047 -0.00803 0.00927 0.00122 -0.02281 D53 -0.01766 -0.00093 -0.00946 0.00406 -0.00525 -0.02291 D54 3.07874 -0.00056 -0.02796 0.01388 -0.01395 3.06479 D55 0.03960 0.00351 0.01911 0.01113 0.03031 0.06991 D56 -3.11169 -0.00095 -0.00826 -0.00233 -0.01057 -3.12225 D57 -3.06237 0.00506 0.03934 0.00685 0.04628 -3.01609 D58 0.06953 0.00059 0.01197 -0.00661 0.00540 0.07493 D59 3.11609 0.00121 0.01350 0.00871 0.02223 3.13832 D60 -0.06162 0.00035 -0.00181 0.00172 -0.00004 -0.06166 D61 0.01815 0.00087 0.03132 -0.00086 0.03050 0.04865 D62 3.12362 0.00001 0.01601 -0.00785 0.00823 3.13185 D63 -3.08660 -0.00048 -0.00769 -0.01106 -0.01870 -3.10531 D64 0.10296 -0.00058 0.00595 -0.01317 -0.00719 0.09577 D65 0.09179 0.00035 0.00771 -0.00395 0.00377 0.09556 D66 -3.00182 0.00026 0.02135 -0.00606 0.01528 -2.98654 D67 -0.04009 -0.00061 -0.00462 0.00123 -0.00337 -0.04346 D68 3.05119 -0.00052 -0.01888 0.00341 -0.01545 3.03574 D69 3.09175 -0.00445 -0.03329 -0.00977 -0.04290 3.04885 D70 -0.03995 0.00006 -0.00523 0.00392 -0.00136 -0.04130 D71 0.08755 -0.00018 -0.00308 -0.00063 -0.00371 0.08384 D72 -3.12946 0.00012 0.00734 0.00032 0.00767 -3.12180 D73 -3.04652 -0.00043 -0.01450 -0.00200 -0.01650 -3.06302 D74 0.01965 -0.00012 -0.00407 -0.00104 -0.00512 0.01453 D75 -0.00229 0.00032 0.00265 0.01367 0.01631 0.01402 D76 3.13139 0.00018 0.00177 0.00724 0.00900 3.14039 D77 -3.13113 0.00012 0.00567 -0.00007 0.00561 -3.12552 D78 0.00255 -0.00002 0.00480 -0.00649 -0.00170 0.00085 D79 -3.05429 -0.00007 0.00457 -0.00833 -0.00376 -3.05805 D80 0.08719 -0.00009 0.00413 -0.00812 -0.00399 0.08319 D81 0.09565 0.00007 0.00544 -0.00152 0.00392 0.09958 D82 -3.04605 0.00005 0.00501 -0.00132 0.00369 -3.04236 D83 -3.13948 -0.00000 0.00073 -0.00037 0.00037 -3.13911 D84 0.00745 0.00004 0.00268 -0.00097 0.00171 0.00916 D85 0.00223 0.00001 0.00117 -0.00057 0.00060 0.00283 D86 -3.13403 0.00006 0.00312 -0.00118 0.00194 -3.13209 D87 3.14056 -0.00002 -0.00110 0.00011 -0.00100 3.13956 D88 0.00025 -0.00002 -0.00150 0.00051 -0.00099 -0.00074 D89 -0.00114 -0.00004 -0.00153 0.00031 -0.00122 -0.00236 D90 -3.14145 -0.00003 -0.00192 0.00071 -0.00122 3.14052 D91 -0.00164 0.00002 0.00001 0.00034 0.00035 -0.00129 D92 -3.14117 0.00002 0.00059 0.00001 0.00060 -3.14057 D93 3.13476 -0.00003 -0.00192 0.00093 -0.00099 3.13377 D94 -0.00477 -0.00002 -0.00133 0.00060 -0.00073 -0.00551 D95 -0.00003 -0.00002 -0.00085 0.00016 -0.00069 -0.00072 D96 -3.14138 -0.00000 -0.00016 0.00013 -0.00003 -3.14141 D97 3.13949 -0.00003 -0.00143 0.00049 -0.00093 3.13856 D98 -0.00186 -0.00001 -0.00074 0.00047 -0.00027 -0.00213 D99 0.00111 -0.00000 0.00050 -0.00042 0.00007 0.00118 D100 3.14140 0.00002 0.00070 -0.00018 0.00052 -3.14127 D101 -3.14073 -0.00002 -0.00019 -0.00040 -0.00059 -3.14132 D102 -0.00044 -0.00001 0.00000 -0.00015 -0.00015 -0.00059 D103 -0.00051 0.00003 0.00070 0.00019 0.00089 0.00038 D104 3.13980 0.00002 0.00109 -0.00022 0.00087 3.14067 D105 -3.14080 0.00002 0.00051 -0.00006 0.00045 -3.14035 D106 -0.00050 0.00001 0.00090 -0.00047 0.00043 -0.00006 Item Value Threshold Converged? Maximum Force 0.011239 0.000002 NO RMS Force 0.002211 0.000001 NO Maximum Displacement 0.505245 0.000006 NO RMS Displacement 0.080171 0.000004 NO Predicted change in Energy=-6.602320D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180836 5.367363 7.712830 2 9 0 -0.319997 7.403070 1.453906 3 9 0 2.943034 10.191527 4.795312 4 8 0 2.724823 5.942192 5.051765 5 1 0 1.778886 5.753806 5.019012 6 7 0 5.144024 6.067438 1.633730 7 7 0 4.922070 8.137347 2.523550 8 7 0 4.748148 7.190205 3.469531 9 7 0 1.887417 7.734115 8.748542 10 7 0 -0.091696 9.128958 15.954375 11 6 0 5.154177 7.413009 1.444905 12 6 0 4.879557 5.967463 2.922947 13 6 0 4.421735 7.547372 4.826651 14 6 0 2.921447 7.331352 5.140246 15 6 0 2.020431 8.115557 4.121100 16 6 0 1.212955 7.404122 3.229122 17 6 0 0.448737 8.103437 2.307709 18 6 0 0.408341 9.500073 2.294393 19 6 0 1.240865 10.190634 3.152393 20 6 0 2.042645 9.508996 4.025274 21 6 0 2.572407 7.854680 6.473349 22 6 0 2.203563 7.132054 7.594001 23 6 0 1.737613 5.509433 9.332659 24 6 0 1.634849 6.851197 9.724423 25 6 0 1.266575 7.319845 11.069227 26 6 0 1.093266 6.426183 12.134500 27 6 0 0.743372 6.888574 13.392864 28 6 0 0.562989 8.262172 13.601392 29 6 0 0.736079 9.165316 12.543698 30 6 0 1.085269 8.691978 11.290123 31 6 0 0.202197 8.743361 14.898201 32 1 0 5.346874 7.874678 0.486188 33 1 0 4.777712 5.058650 3.497484 34 1 0 1.199520 6.321346 3.199112 35 1 0 -0.318227 9.991789 1.648396 36 1 0 2.598745 8.931134 6.606013 37 1 0 1.569061 4.624090 9.930439 38 1 0 1.235631 5.360461 11.994427 39 1 0 0.611477 6.192875 14.213785 40 1 0 0.595966 10.227773 12.708684 41 1 0 1.220715 9.382019 10.465185 42 1 0 4.688839 8.592174 4.966868 43 1 0 5.002077 6.926183 5.512686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.040766 0.000000 3 F 5.689061 5.439472 0.000000 4 O 2.776259 4.934540 4.262655 0.000000 5 H 2.750919 4.453690 4.593327 0.965070 0.000000 6 N 6.798973 5.627768 5.643408 4.189413 4.783581 7 N 6.489668 5.400238 3.646524 4.004806 4.667784 8 N 5.283883 5.458402 3.744871 2.855669 3.644263 9 N 2.600059 7.628498 4.772969 4.192660 4.224074 10 N 9.340079 14.604602 11.613067 11.702784 11.596245 11 C 7.232724 5.474190 4.882063 4.590697 5.188428 12 C 5.530478 5.590564 5.009849 3.029090 3.748773 13 C 4.254890 5.820675 3.029702 2.346655 3.199771 14 C 3.320233 4.909297 2.880980 1.405793 1.951614 15 C 4.525353 3.619277 2.369685 2.466945 2.538200 16 C 5.018846 2.345492 3.635347 2.782987 2.499506 17 C 6.300920 1.345528 4.095095 4.169100 3.826385 18 C 7.041341 2.373672 3.627308 5.062381 4.830782 19 C 6.704108 3.618240 2.365705 4.884568 4.843467 20 C 5.547097 4.077859 1.367299 3.773744 3.893397 21 C 2.806490 5.810745 2.900694 2.387832 2.675528 22 C 1.768833 6.643987 4.211871 2.854898 2.951353 23 C 1.685372 8.360285 6.630427 4.414512 4.320761 24 C 2.558588 8.516304 6.096334 4.883447 4.833829 25 C 3.989169 9.745693 7.100640 6.343048 6.270570 26 C 4.674941 10.817888 8.453588 7.284322 7.179996 27 C 6.053361 11.997257 9.469208 8.625295 8.513600 28 C 6.758144 12.209796 9.323844 9.118769 9.023722 29 C 6.312611 11.278488 8.121653 8.394801 8.327469 30 C 5.005034 10.019343 6.919719 7.011888 6.959943 31 C 8.181805 13.521025 10.567769 10.543362 10.441349 32 H 8.278573 5.768217 5.451127 5.608400 6.146148 33 H 4.960665 5.971528 5.603287 2.722276 3.433838 34 H 4.716642 2.554369 4.534974 2.429533 1.992436 35 H 8.025458 2.596015 4.536385 6.102647 5.806843 36 H 3.755018 6.115410 2.232882 3.371254 3.645019 37 H 2.417543 9.118271 7.697641 5.184075 5.044046 38 H 4.384694 10.848724 8.836384 7.124371 7.007586 39 H 6.738455 12.850942 10.494427 9.405938 9.278980 40 H 7.148004 11.639929 8.254181 9.029210 8.974784 41 H 4.961326 9.353779 5.980731 6.587857 6.567822 42 H 4.922376 6.232440 2.373858 3.299541 4.065327 43 H 3.902557 6.710111 3.926418 2.523207 3.465133 6 7 8 9 10 6 N 0.000000 7 N 2.263971 0.000000 8 N 2.188033 1.349891 0.000000 9 N 8.000240 6.937019 6.028895 0.000000 10 N 15.552059 14.370393 13.529751 7.601743 0.000000 11 C 1.358793 1.319854 2.076923 8.007368 15.523800 12 C 1.319855 2.206745 1.345779 6.783179 14.301277 13 C 3.592583 2.429543 1.440794 4.673208 12.111924 14 C 4.339698 3.391049 2.479525 3.775081 11.369073 15 C 4.487609 3.312424 2.953178 4.645042 12.062937 16 C 4.448067 3.846165 3.549810 5.570260 12.907720 17 C 5.161905 4.478666 4.546291 6.609882 13.695811 18 C 5.886097 4.720517 5.054736 6.852906 13.674168 19 C 5.877221 4.261772 4.626466 6.145682 12.914860 20 C 5.213670 3.525292 3.606298 5.048125 12.124492 21 C 5.764491 4.604533 3.768063 2.379128 9.930311 22 C 6.730865 5.840408 4.846601 1.339922 8.896724 23 C 8.437328 7.963081 6.801807 2.304960 7.764951 24 C 8.853693 8.019511 6.995086 1.340029 6.854303 25 C 10.277730 9.330570 8.360235 2.437754 5.383536 26 C 11.260706 10.486094 9.435230 3.715652 4.827067 27 C 12.582417 11.711657 10.705220 4.857314 3.503997 28 C 13.001063 11.905282 11.014502 5.057974 2.591614 29 C 12.167753 10.907914 10.116237 4.216292 3.509880 30 C 10.798501 9.585482 8.765481 2.832062 4.830263 31 C 14.405845 13.258070 12.397275 6.455760 1.162137 32 H 2.150376 2.097690 3.118864 8.958466 16.444333 33 H 2.150678 3.232300 2.131944 6.563956 13.980439 34 H 4.251352 4.196620 3.663442 5.767608 13.124278 35 H 6.725840 5.627216 6.069065 7.770073 14.333765 36 H 6.277164 4.763868 4.181899 2.555245 9.729825 37 H 9.148715 8.857067 7.644270 3.342227 7.703230 38 H 11.095918 10.535579 9.399978 4.073675 5.625349 39 H 13.372265 12.610462 11.556197 5.819993 3.484924 40 H 12.674692 11.261527 10.574941 4.854781 3.494966 41 H 10.216329 8.849790 8.135478 2.471222 5.649573 42 H 4.206101 2.496210 2.052084 4.783857 11.994456 43 H 3.975411 3.226182 2.075733 4.563401 11.824873 11 12 13 14 15 11 C 0.000000 12 C 2.085576 0.000000 13 C 3.462763 2.515910 0.000000 14 C 4.318251 3.257423 1.547860 0.000000 15 C 4.180426 3.771536 2.566496 1.570180 0.000000 16 C 4.326285 3.949899 3.587324 2.564495 1.397778 17 C 4.833455 4.957123 4.736982 3.838447 2.399741 18 C 5.253610 5.732903 5.131540 4.372405 2.802245 19 C 5.093597 5.579238 4.461828 3.866705 2.419103 20 C 4.553361 4.669652 3.185945 2.599536 1.396907 21 C 5.669732 4.635719 2.495209 1.474064 2.430187 22 C 6.826158 5.507809 3.570854 2.564369 3.614119 23 C 8.804156 7.153042 5.626883 4.721989 5.833713 24 C 9.013973 7.587436 5.677989 4.785453 5.757126 25 C 10.380255 9.013571 6.998325 6.155612 7.034055 26 C 11.477467 9.969911 8.108047 7.285683 8.241856 27 C 12.746919 11.294938 9.345821 8.546682 9.439384 28 C 13.022298 11.744259 9.612332 8.832878 9.592787 29 C 12.073664 10.952329 8.703712 7.934126 8.584387 30 C 10.729403 9.582758 7.363328 6.560781 7.252702 31 C 14.397329 13.152566 10.985035 10.227696 10.947420 32 H 1.081393 3.129481 4.450015 5.276188 4.933137 33 H 3.146079 1.080003 2.843790 3.362969 4.163673 34 H 4.461869 3.707313 3.812440 2.784447 2.177877 35 H 6.052992 6.696016 6.208359 5.455861 3.886364 36 H 5.955835 5.248850 2.899003 2.193607 2.678508 37 H 9.624728 7.865683 6.536969 5.666054 6.792826 38 H 11.439421 9.794815 8.143147 7.328451 8.378290 39 H 13.607686 12.072710 10.221105 9.431924 10.370349 40 H 12.472886 11.500437 9.162287 8.430799 8.957519 41 H 10.035664 9.051611 6.738362 5.954217 6.518503 42 H 3.743152 3.332130 1.087481 2.177936 2.839523 43 H 4.099631 2.764219 1.092390 2.152184 3.498762 16 17 18 19 20 16 C 0.000000 17 C 1.386388 0.000000 18 C 2.431898 1.397283 0.000000 19 C 2.787707 2.386912 1.380628 0.000000 20 C 2.398486 2.732429 2.380541 1.367261 0.000000 21 C 3.546283 4.682351 4.985396 4.272989 3.001747 22 C 4.484138 5.654014 6.075868 5.478100 4.290870 23 C 6.412354 7.598683 8.199351 7.768918 6.652660 24 C 6.532431 7.614631 7.982869 7.382319 6.301626 25 C 7.840742 8.834425 9.082272 8.421303 7.417004 26 C 8.959713 9.989715 10.331777 9.740181 8.727234 27 C 10.187637 11.155418 11.406499 10.771181 9.813586 28 C 10.427976 11.295376 11.375611 10.647067 9.769646 29 C 9.491604 10.294931 10.260006 9.460586 8.624893 30 C 8.164228 9.024152 9.057285 8.276040 7.373068 31 C 11.789088 12.609154 12.628185 11.880127 11.054139 32 H 4.983412 5.230872 5.504600 5.415868 5.110192 33 H 4.275599 5.424603 6.345476 6.242246 5.250213 34 H 1.083275 2.129348 3.398350 3.869791 3.399193 35 H 3.396944 2.142148 1.089494 2.175388 3.384723 36 H 3.956713 4.876785 4.869458 3.918886 2.702478 37 H 7.263817 8.453815 9.134093 8.777016 7.678382 38 H 9.000425 10.098298 10.578821 10.075324 9.020478 39 H 11.067597 12.059493 12.371367 11.778480 10.809748 40 H 9.910387 10.616721 10.441370 9.578098 8.832391 41 H 7.501516 8.293077 8.211926 7.357390 6.493393 42 H 4.063619 5.028763 5.127286 4.211404 2.954574 43 H 4.449780 5.691284 6.171282 5.511292 4.200185 21 22 23 24 25 21 C 0.000000 22 C 1.383508 0.000000 23 C 3.791137 2.423415 0.000000 24 C 3.529231 2.222839 1.401559 0.000000 25 C 4.807634 3.604221 2.552477 1.470971 0.000000 26 C 6.023047 4.727277 3.017603 2.506476 1.401240 27 C 7.222078 5.984835 4.401796 3.775392 2.420542 28 C 7.417061 6.329091 5.213386 4.262702 2.791929 29 C 6.476032 5.548618 4.967828 3.756494 2.421002 30 C 5.110182 4.164765 3.792863 2.478292 1.401576 31 C 8.796918 7.742939 6.617480 5.692166 4.221414 32 H 6.598801 7.807234 9.842825 10.008578 11.355942 33 H 4.640789 5.263714 6.595049 7.201775 8.647102 34 H 3.867372 4.580436 6.210406 6.561245 7.933487 35 H 6.016907 7.063124 9.130492 8.882568 9.919825 36 H 1.084918 2.090211 4.459169 3.870364 4.928612 37 H 4.836826 3.485888 1.081472 2.237582 2.942011 38 H 6.204063 4.841403 2.712782 2.744920 2.167058 39 H 8.156052 6.873015 5.055755 4.651349 3.404035 40 H 6.958253 6.190948 5.913006 4.624539 3.404935 41 H 4.482698 3.777834 4.067766 2.669325 2.149309 42 H 2.700494 3.900048 6.105175 5.915419 7.111224 43 H 2.772774 3.493699 5.220738 5.392826 6.707018 26 27 28 29 30 26 C 0.000000 27 C 1.385536 0.000000 28 C 2.409112 1.400997 0.000000 29 C 2.792468 2.429956 1.401551 0.000000 30 C 2.418029 2.791178 2.408209 1.384713 0.000000 31 C 3.715018 2.449315 1.429485 2.450869 3.714926 32 H 12.484971 13.738520 13.965826 12.973385 11.642778 33 H 9.489116 10.841727 11.406813 10.725366 9.357373 34 H 8.936635 10.219707 10.600915 9.778764 8.431929 35 H 11.165314 12.193828 12.109592 10.977350 9.829660 36 H 6.253433 7.326377 7.316224 6.227396 4.928356 37 H 2.886486 4.218772 5.265332 5.305253 4.316307 38 H 1.084274 2.129102 3.384481 3.876619 3.408468 39 H 2.147086 1.084115 2.158557 3.411762 3.875279 40 H 3.876736 3.411756 2.159074 1.084282 2.147184 41 H 3.397031 3.875103 3.394474 2.145238 1.083986 42 H 8.306300 9.458666 9.575309 8.565112 7.278684 43 H 7.705662 8.957409 9.322957 8.523355 7.199875 31 32 33 34 35 31 C 0.000000 32 H 15.327375 0.000000 33 H 12.825317 4.161955 0.000000 34 H 11.988724 5.193587 3.806164 0.000000 35 H 13.318661 6.158430 7.329637 4.263851 0.000000 36 H 8.633602 6.791213 5.422820 4.513956 5.849075 37 H 6.596618 10.678580 7.201887 6.951834 10.048197 38 H 4.576450 12.476505 9.210617 8.847722 11.441330 39 H 2.672249 14.618460 11.553487 11.031107 13.159980 40 H 2.674419 13.322823 11.360151 10.298370 11.100513 41 H 4.593135 10.903103 8.938265 7.884414 8.970837 42 H 10.898816 4.585227 3.827894 4.522938 6.167811 43 H 10.697143 5.126813 2.756639 4.491981 7.255088 36 37 38 39 40 36 H 0.000000 37 H 5.537390 0.000000 38 H 6.606269 2.216634 0.000000 39 H 8.326193 4.661020 2.451128 0.000000 40 H 6.552480 6.329836 4.960853 4.306503 0.000000 41 H 4.122556 4.800539 4.302526 4.959215 2.477680 42 H 2.677720 7.079247 8.470844 10.386866 8.908564 43 H 3.315298 6.049940 7.658366 9.773649 9.060723 41 42 43 41 H 0.000000 42 H 6.548529 0.000000 43 H 6.697542 1.780887 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3171280 0.0584186 0.0553061 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2804.4600876100 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.031344 -0.009148 0.004242 Rot= 0.999999 0.000057 -0.000183 -0.001433 Ang= 0.17 deg. B after Tr= 0.021012 -0.020528 0.010360 Rot= 0.999999 0.000610 -0.000342 -0.000730 Ang= 0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.11D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2297 398. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3337 2675. Error on total polarization charges = 0.00860 SCF Done: E(RPBE1PBE) = -1753.09689046 A.U. after 13 cycles NFock= 13 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 -0.000491236 -0.000593533 -0.000361340 2 9 0.000267990 0.000590111 0.000470347 3 9 0.000572567 -0.001191016 0.001122332 4 8 0.001323477 -0.000842257 -0.000476630 5 1 -0.001442020 0.000142596 -0.000502934 6 7 -0.000469058 0.000869104 0.000793140 7 7 -0.000500887 -0.000869452 -0.000467776 8 7 -0.000127218 0.000485912 0.001776512 9 7 -0.000307211 -0.000513437 0.000585284 10 7 0.000132235 0.000029602 -0.000471488 11 6 0.000681850 0.000284621 -0.001075082 12 6 0.000294491 -0.000282902 -0.000502063 13 6 -0.000338652 -0.000122097 -0.000872550 14 6 -0.000095351 0.001343831 -0.000914695 15 6 0.000604701 0.000125343 0.000983124 16 6 -0.000484975 -0.000069019 0.000489277 17 6 -0.000308325 -0.000021956 -0.000487569 18 6 0.000128951 -0.000153786 -0.000100249 19 6 -0.000615877 -0.001013599 -0.000236950 20 6 0.000750327 -0.000519752 -0.000414899 21 6 -0.000025046 0.000639768 0.000533864 22 6 0.000760163 0.000786413 -0.000337830 23 6 0.000500736 0.000054968 0.000937323 24 6 -0.000480652 0.000241572 -0.000398695 25 6 0.000069476 -0.000298296 -0.000174918 26 6 -0.000106207 0.000670292 0.000060203 27 6 0.000099919 0.000286937 -0.000530101 28 6 -0.000075664 0.000387481 0.000213463 29 6 0.000116187 -0.000786672 -0.000122284 30 6 0.000024093 -0.000054049 0.000069197 31 6 -0.000219830 -0.000176286 0.000798498 32 1 0.000057072 0.000065643 -0.000229070 33 1 -0.000102974 -0.000229390 0.000021784 34 1 0.000219115 -0.000102957 -0.000399942 35 1 -0.000027408 0.000049610 -0.000033009 36 1 -0.000197170 0.000428126 -0.000285487 37 1 -0.000065797 0.000046463 0.000235321 38 1 0.000090638 -0.000251573 -0.000124521 39 1 -0.000053268 0.000027527 0.000256473 40 1 -0.000057891 0.000128425 0.000183713 41 1 0.000082655 -0.000070282 -0.000245068 42 1 -0.000189649 0.000659181 -0.000161862 43 1 0.000005727 -0.000181215 0.000397156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776512 RMS 0.000518923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003335436 RMS 0.000567555 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= -2.65D-04 DEPred=-6.60D-04 R= 4.01D-01 Trust test= 4.01D-01 RLast= 1.64D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00894 0.01140 0.01144 0.01197 Eigenvalues --- 0.01421 0.01521 0.01564 0.01625 0.01692 Eigenvalues --- 0.01700 0.01744 0.01795 0.01833 0.01964 Eigenvalues --- 0.02046 0.02078 0.02078 0.02099 0.02139 Eigenvalues --- 0.02147 0.02181 0.02181 0.02185 0.02212 Eigenvalues --- 0.02213 0.02215 0.02225 0.02256 0.02271 Eigenvalues --- 0.02292 0.02327 0.02457 0.02474 0.02524 Eigenvalues --- 0.02562 0.03279 0.04403 0.05494 0.06638 Eigenvalues --- 0.07197 0.07630 0.09429 0.11659 0.12841 Eigenvalues --- 0.15981 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16009 0.16166 Eigenvalues --- 0.16307 0.17104 0.19674 0.22002 0.22126 Eigenvalues --- 0.22227 0.22983 0.23468 0.23605 0.23688 Eigenvalues --- 0.23869 0.24088 0.24677 0.24962 0.24970 Eigenvalues --- 0.24982 0.24998 0.24999 0.25000 0.25358 Eigenvalues --- 0.26442 0.26908 0.27871 0.28236 0.34337 Eigenvalues --- 0.34492 0.34951 0.34962 0.35102 0.35303 Eigenvalues --- 0.35363 0.35379 0.35439 0.35520 0.35601 Eigenvalues --- 0.35749 0.35796 0.35841 0.35930 0.38616 Eigenvalues --- 0.39945 0.41028 0.41694 0.42400 0.42463 Eigenvalues --- 0.43910 0.44226 0.45026 0.45499 0.45758 Eigenvalues --- 0.46688 0.46718 0.46756 0.47396 0.48236 Eigenvalues --- 0.48400 0.50265 0.51667 0.52326 0.52576 Eigenvalues --- 0.54031 0.54137 0.54484 0.55787 0.57673 Eigenvalues --- 0.59696 0.63478 1.26796 RFO step: Lambda=-1.53025739D-04 EMin= 2.30032999D-03 Quartic linear search produced a step of -0.27496. Iteration 1 RMS(Cart)= 0.02331691 RMS(Int)= 0.00010108 Iteration 2 RMS(Cart)= 0.00019344 RMS(Int)= 0.00000603 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34261 0.00077 0.00222 -0.00100 0.00121 3.34382 R2 3.18489 0.00089 0.00355 -0.00239 0.00115 3.18604 R3 2.54268 -0.00076 -0.00202 0.00155 -0.00047 2.54221 R4 2.58382 0.00042 -0.00364 0.00518 0.00154 2.58536 R5 1.82372 0.00140 0.00093 0.00083 0.00176 1.82548 R6 2.65656 0.00077 0.00238 -0.00227 0.00011 2.65668 R7 2.56775 -0.00033 0.00001 -0.00054 -0.00053 2.56722 R8 2.49416 0.00002 -0.00042 -0.00008 -0.00050 2.49367 R9 2.55092 0.00061 0.00082 -0.00070 0.00012 2.55104 R10 2.49416 0.00004 -0.00023 0.00031 0.00007 2.49424 R11 2.54315 0.00029 0.00056 0.00007 0.00063 2.54378 R12 2.72271 -0.00042 -0.00080 0.00017 -0.00063 2.72208 R13 2.53209 0.00029 -0.00143 0.00226 0.00083 2.53292 R14 2.53229 -0.00044 0.00142 -0.00225 -0.00083 2.53145 R15 2.19612 -0.00045 -0.00008 -0.00018 -0.00026 2.19586 R16 2.04354 0.00024 0.00021 0.00009 0.00030 2.04383 R17 2.04091 0.00022 0.00023 0.00014 0.00037 2.04128 R18 2.92503 -0.00050 -0.00116 0.00059 -0.00057 2.92447 R19 2.05504 0.00057 0.00046 0.00044 0.00089 2.05594 R20 2.06432 0.00036 0.00032 0.00050 0.00082 2.06513 R21 2.96721 -0.00269 -0.00001 -0.00664 -0.00665 2.96056 R22 2.78558 0.00114 -0.00022 0.00240 0.00219 2.78776 R23 2.64142 0.00021 -0.00020 0.00077 0.00057 2.64199 R24 2.63977 -0.00253 -0.00035 -0.00319 -0.00355 2.63623 R25 2.61989 0.00029 0.00035 0.00002 0.00038 2.62027 R26 2.04709 0.00011 0.00017 0.00001 0.00018 2.04727 R27 2.64048 -0.00031 0.00141 -0.00261 -0.00119 2.63929 R28 2.60901 -0.00020 -0.00336 0.00387 0.00050 2.60951 R29 2.05885 0.00006 -0.00023 0.00041 0.00018 2.05903 R30 2.58375 0.00002 -0.00182 0.00231 0.00048 2.58423 R31 2.61445 0.00050 0.00109 -0.00060 0.00049 2.61494 R32 2.05020 0.00039 0.00013 0.00045 0.00058 2.05078 R33 2.64856 -0.00026 -0.00249 0.00266 0.00017 2.64874 R34 2.04369 0.00010 -0.00002 0.00026 0.00024 2.04393 R35 2.77973 -0.00014 0.00007 -0.00035 -0.00028 2.77946 R36 2.64796 -0.00027 -0.00006 -0.00041 -0.00047 2.64749 R37 2.64859 -0.00024 0.00017 -0.00079 -0.00062 2.64798 R38 2.61828 0.00008 -0.00032 0.00068 0.00035 2.61864 R39 2.04898 0.00027 0.00031 0.00022 0.00054 2.04952 R40 2.64750 -0.00022 0.00020 -0.00077 -0.00057 2.64694 R41 2.04868 0.00018 0.00021 0.00016 0.00036 2.04904 R42 2.64855 -0.00019 -0.00005 -0.00030 -0.00036 2.64819 R43 2.70133 0.00027 -0.00011 0.00074 0.00063 2.70196 R44 2.61673 0.00020 -0.00015 0.00067 0.00052 2.61724 R45 2.04900 0.00016 0.00023 0.00005 0.00028 2.04928 R46 2.04844 0.00015 0.00008 0.00028 0.00035 2.04879 A1 1.55464 0.00012 -0.00074 0.00175 0.00099 1.55564 A2 1.90935 -0.00072 -0.00212 -0.00125 -0.00337 1.90598 A3 1.78467 0.00092 0.00165 -0.00097 0.00068 1.78535 A4 1.78269 0.00093 0.00182 -0.00103 0.00079 1.78347 A5 1.91803 -0.00073 -0.00129 0.00045 -0.00084 1.91719 A6 2.11220 0.00011 -0.00032 -0.00003 -0.00035 2.11186 A7 2.25224 0.00062 0.00152 -0.00041 0.00111 2.25335 A8 1.95618 0.00066 0.00005 0.00196 0.00201 1.95819 A9 2.01372 -0.00097 -0.00197 0.00128 -0.00069 2.01302 A10 2.14993 0.00044 0.00082 -0.00056 0.00025 2.15018 A11 2.11950 0.00053 0.00116 -0.00068 0.00048 2.11997 A12 1.92566 -0.00014 -0.00021 0.00028 0.00006 1.92572 A13 2.21713 -0.00002 0.00018 -0.00096 -0.00078 2.21635 A14 2.14039 0.00016 0.00003 0.00069 0.00072 2.14111 A15 1.95608 0.00025 0.00065 0.00025 0.00089 1.95697 A16 1.87965 -0.00017 -0.00036 -0.00193 -0.00229 1.87736 A17 1.90733 0.00019 0.00117 0.00099 0.00215 1.90948 A18 1.92413 -0.00031 -0.00067 -0.00196 -0.00264 1.92150 A19 1.88424 -0.00013 -0.00066 0.00123 0.00057 1.88481 A20 1.91227 0.00018 -0.00011 0.00150 0.00140 1.91366 A21 1.83457 0.00033 0.00051 0.00286 0.00339 1.83796 A22 1.95241 -0.00007 -0.00123 0.00146 0.00025 1.95265 A23 1.95479 0.00088 0.00175 0.00426 0.00602 1.96080 A24 1.93370 -0.00045 -0.00216 -0.00176 -0.00393 1.92978 A25 1.94248 -0.00025 0.00188 -0.00343 -0.00157 1.94092 A26 1.84815 -0.00044 -0.00079 -0.00343 -0.00424 1.84391 A27 2.08459 0.00250 0.00137 0.00454 0.00590 2.09050 A28 2.13364 -0.00334 -0.00371 -0.00338 -0.00709 2.12655 A29 2.06363 0.00083 0.00218 -0.00114 0.00105 2.06467 A30 2.07810 -0.00062 0.00108 -0.00270 -0.00160 2.07650 A31 2.13363 0.00047 -0.00100 0.00282 0.00182 2.13545 A32 2.07024 0.00015 -0.00031 -0.00020 -0.00052 2.06972 A33 2.06474 0.00033 0.00085 -0.00023 0.00062 2.06536 A34 2.09175 -0.00024 0.00029 -0.00142 -0.00114 2.09061 A35 2.12522 -0.00009 -0.00112 0.00148 0.00038 2.12560 A36 2.06757 -0.00014 -0.00453 0.00544 0.00090 2.06847 A37 2.06695 0.00010 0.00259 -0.00314 -0.00054 2.06641 A38 2.14703 0.00004 0.00182 -0.00232 -0.00049 2.14654 A39 2.09555 0.00014 0.00952 -0.01140 -0.00190 2.09364 A40 2.05984 -0.00206 0.00217 -0.00733 -0.00516 2.05468 A41 2.09075 0.00220 0.00528 -0.00095 0.00433 2.09508 A42 2.13149 -0.00013 -0.00741 0.00858 0.00115 2.13264 A43 2.22716 0.00182 0.00154 0.00273 0.00427 2.23143 A44 2.04552 -0.00118 -0.00011 -0.00336 -0.00347 2.04205 A45 2.01049 -0.00064 -0.00143 0.00061 -0.00083 2.00967 A46 1.96856 -0.00070 0.00009 -0.00227 -0.00219 1.96637 A47 2.18822 0.00129 0.00033 0.00271 0.00304 2.19126 A48 2.12487 -0.00058 -0.00039 -0.00022 -0.00061 2.12426 A49 1.94833 -0.00021 -0.00037 -0.00029 -0.00067 1.94766 A50 2.09813 0.00034 0.00034 0.00107 0.00141 2.09954 A51 2.23672 -0.00013 0.00000 -0.00078 -0.00078 2.23594 A52 1.99697 0.00014 0.00097 -0.00109 -0.00012 1.99685 A53 2.09793 -0.00024 -0.00142 0.00122 -0.00020 2.09773 A54 2.18818 0.00010 0.00046 -0.00010 0.00036 2.18854 A55 2.12093 0.00037 0.00033 0.00099 0.00132 2.12225 A56 2.08103 -0.00015 0.00017 -0.00077 -0.00060 2.08043 A57 2.08122 -0.00022 -0.00050 -0.00022 -0.00072 2.08050 A58 2.10465 0.00016 0.00033 0.00014 0.00047 2.10512 A59 2.10878 -0.00018 -0.00059 -0.00010 -0.00068 2.10809 A60 2.06975 0.00002 0.00025 -0.00004 0.00021 2.06996 A61 2.08851 0.00021 0.00034 0.00029 0.00063 2.08914 A62 2.09935 0.00009 0.00022 0.00043 0.00065 2.10000 A63 2.09532 -0.00030 -0.00056 -0.00072 -0.00128 2.09404 A64 2.09851 -0.00045 -0.00077 -0.00063 -0.00140 2.09711 A65 2.09158 0.00009 0.00021 0.00018 0.00039 2.09197 A66 2.09310 0.00035 0.00055 0.00045 0.00101 2.09410 A67 2.08755 0.00031 0.00054 0.00051 0.00105 2.08860 A68 2.09512 -0.00033 -0.00061 -0.00073 -0.00134 2.09378 A69 2.10051 0.00001 0.00007 0.00022 0.00029 2.10081 A70 2.10592 -0.00001 0.00006 -0.00009 -0.00003 2.10589 A71 2.07956 -0.00022 -0.00070 -0.00030 -0.00100 2.07856 A72 2.09770 0.00023 0.00064 0.00039 0.00103 2.09873 A73 3.13651 0.00042 0.00196 0.01213 0.01409 3.15060 A74 3.14092 0.00003 0.00018 0.00086 0.00104 3.14196 D1 0.00197 -0.00031 -0.00344 -0.00577 -0.00922 -0.00724 D2 3.08450 -0.00019 -0.00278 -0.00158 -0.00436 3.08014 D3 -0.00862 0.00034 0.00376 0.00603 0.00980 0.00118 D4 3.13111 0.00007 0.00006 0.00245 0.00251 3.13362 D5 -2.89844 0.00053 0.00037 0.01229 0.01267 -2.88577 D6 -0.79874 0.00015 -0.00258 0.01275 0.01016 -0.78858 D7 1.27310 0.00014 -0.00324 0.01227 0.00902 1.28212 D8 0.00535 -0.00021 -0.00120 -0.00337 -0.00457 0.00077 D9 3.13689 0.00001 -0.00027 0.00101 0.00073 3.13762 D10 -0.00612 0.00008 0.00026 0.00120 0.00147 -0.00465 D11 3.13870 0.00001 -0.00026 -0.00015 -0.00040 3.13830 D12 -0.00173 -0.00017 -0.00131 -0.00299 -0.00430 -0.00603 D13 -3.10606 -0.00012 0.00083 -0.00339 -0.00255 -3.10861 D14 -0.00232 0.00024 0.00158 0.00400 0.00558 0.00326 D15 -3.13405 0.00003 0.00067 -0.00030 0.00038 -3.13367 D16 0.00526 0.00005 0.00067 0.00115 0.00183 0.00708 D17 -3.13939 0.00012 0.00117 0.00243 0.00360 -3.13579 D18 3.10573 -0.00002 -0.00176 0.00160 -0.00016 3.10558 D19 -0.03892 0.00006 -0.00126 0.00287 0.00162 -0.03730 D20 1.78795 -0.00024 -0.00179 -0.00388 -0.00567 1.78228 D21 -0.33128 0.00010 -0.00111 -0.00030 -0.00141 -0.33268 D22 -2.40732 -0.00012 -0.00143 -0.00153 -0.00295 -2.41027 D23 -1.30852 -0.00015 0.00089 -0.00438 -0.00349 -1.31201 D24 2.85543 0.00019 0.00157 -0.00079 0.00078 2.85621 D25 0.77940 -0.00003 0.00126 -0.00203 -0.00077 0.77862 D26 0.00558 0.00019 0.00210 0.00383 0.00592 0.01150 D27 -3.07938 0.00000 0.00144 -0.00031 0.00114 -3.07824 D28 -0.01248 0.00007 0.00082 0.00087 0.00168 -0.01079 D29 -3.13971 -0.00005 -0.00078 -0.00106 -0.00184 -3.14155 D30 1.14375 -0.00022 -0.00034 0.00375 0.00341 1.14716 D31 -0.96827 -0.00009 0.00198 0.00122 0.00321 -0.96507 D32 -3.01973 0.00090 0.00316 0.00877 0.01193 -3.00780 D33 -3.04598 -0.00048 -0.00083 0.00014 -0.00069 -3.04667 D34 1.12519 -0.00035 0.00149 -0.00240 -0.00090 1.12429 D35 -0.92627 0.00064 0.00267 0.00516 0.00783 -0.91844 D36 -0.95764 -0.00052 -0.00175 0.00156 -0.00019 -0.95783 D37 -3.06966 -0.00039 0.00057 -0.00097 -0.00039 -3.07005 D38 1.16207 0.00060 0.00175 0.00658 0.00833 1.17040 D39 -0.05642 0.00024 0.01366 0.00326 0.01692 -0.03950 D40 3.14141 0.00030 0.01679 0.00303 0.01983 -3.12194 D41 1.98437 0.00031 0.01216 0.00662 0.01877 2.00314 D42 -1.10098 0.00037 0.01529 0.00639 0.02168 -1.07930 D43 -2.19047 -0.00051 0.01275 -0.00060 0.01215 -2.17831 D44 1.00736 -0.00045 0.01588 -0.00082 0.01507 1.02243 D45 0.09723 0.00035 0.00477 0.00211 0.00687 0.10410 D46 -3.03900 0.00041 0.00550 0.00539 0.01089 -3.02811 D47 -1.95078 -0.00047 0.00171 -0.00200 -0.00028 -1.95106 D48 1.19617 -0.00040 0.00245 0.00129 0.00374 1.19991 D49 2.22976 0.00049 0.00377 0.00417 0.00793 2.23770 D50 -0.90647 0.00055 0.00450 0.00746 0.01195 -0.89452 D51 -3.11051 0.00015 0.00116 0.00212 0.00329 -3.10722 D52 -0.02281 -0.00007 -0.00332 0.00042 -0.00290 -0.02571 D53 -0.02291 -0.00005 -0.00207 0.00225 0.00021 -0.02270 D54 3.06479 -0.00027 -0.00654 0.00055 -0.00598 3.05881 D55 0.06991 -0.00029 -0.00124 -0.00775 -0.00897 0.06094 D56 -3.12225 0.00008 -0.00016 -0.00097 -0.00112 -3.12337 D57 -3.01609 -0.00028 0.00188 -0.00814 -0.00626 -3.02235 D58 0.07493 0.00009 0.00296 -0.00137 0.00159 0.07653 D59 3.13832 0.00002 -0.00110 0.00351 0.00241 3.14074 D60 -0.06166 0.00000 -0.00066 0.00026 -0.00039 -0.06205 D61 0.04865 0.00022 0.00324 0.00505 0.00830 0.05695 D62 3.13185 0.00021 0.00368 0.00181 0.00549 3.13734 D63 -3.10531 -0.00003 0.00229 -0.00619 -0.00389 -3.10920 D64 0.09577 0.00001 0.00419 -0.00567 -0.00148 0.09429 D65 0.09556 -0.00004 0.00183 -0.00293 -0.00111 0.09446 D66 -2.98654 0.00000 0.00372 -0.00241 0.00130 -2.98524 D67 -0.04346 0.00006 -0.00079 0.00363 0.00284 -0.04062 D68 3.03574 0.00002 -0.00276 0.00307 0.00031 3.03605 D69 3.04885 0.00016 -0.00056 0.00514 0.00461 3.05346 D70 -0.04130 -0.00009 -0.00157 -0.00158 -0.00315 -0.04445 D71 0.08384 0.00001 -0.00012 0.00048 0.00036 0.08420 D72 -3.12180 0.00015 0.00062 0.00498 0.00560 -3.11620 D73 -3.06302 -0.00005 -0.00084 -0.00276 -0.00360 -3.06662 D74 0.01453 0.00009 -0.00010 0.00174 0.00163 0.01616 D75 0.01402 -0.00032 -0.00350 -0.00537 -0.00886 0.00516 D76 3.14039 -0.00020 -0.00182 -0.00331 -0.00513 3.13526 D77 -3.12552 -0.00002 0.00056 -0.00143 -0.00087 -3.12639 D78 0.00085 0.00010 0.00225 0.00062 0.00287 0.00371 D79 -3.05805 0.00006 0.00273 -0.00173 0.00100 -3.05706 D80 0.08319 0.00004 0.00263 -0.00205 0.00058 0.08377 D81 0.09958 -0.00007 0.00094 -0.00388 -0.00294 0.09664 D82 -3.04236 -0.00009 0.00084 -0.00420 -0.00336 -3.04572 D83 -3.13911 0.00000 0.00017 -0.00011 0.00007 -3.13905 D84 0.00916 0.00001 0.00052 -0.00017 0.00035 0.00951 D85 0.00283 0.00002 0.00027 0.00021 0.00048 0.00331 D86 -3.13209 0.00002 0.00062 0.00014 0.00077 -3.13132 D87 3.13956 -0.00000 -0.00014 -0.00005 -0.00018 3.13938 D88 -0.00074 -0.00000 -0.00028 0.00018 -0.00010 -0.00084 D89 -0.00236 -0.00002 -0.00023 -0.00036 -0.00059 -0.00296 D90 3.14052 -0.00002 -0.00038 -0.00013 -0.00051 3.14001 D91 -0.00129 -0.00000 -0.00009 0.00009 -0.00000 -0.00130 D92 -3.14057 0.00000 0.00006 0.00001 0.00006 -3.14051 D93 3.13377 -0.00001 -0.00044 0.00016 -0.00028 3.13349 D94 -0.00551 -0.00001 -0.00029 0.00007 -0.00022 -0.00573 D95 -0.00072 -0.00001 -0.00013 -0.00026 -0.00038 -0.00111 D96 -3.14141 -0.00001 -0.00005 -0.00014 -0.00019 3.14159 D97 3.13856 -0.00001 -0.00027 -0.00017 -0.00044 3.13812 D98 -0.00213 -0.00001 -0.00020 -0.00005 -0.00025 -0.00238 D99 0.00118 0.00001 0.00016 0.00011 0.00027 0.00145 D100 -3.14127 0.00001 0.00012 0.00014 0.00026 -3.14102 D101 -3.14132 0.00001 0.00009 -0.00001 0.00008 -3.14124 D102 -0.00059 0.00000 0.00004 0.00002 0.00006 -0.00052 D103 0.00038 0.00000 0.00002 0.00020 0.00022 0.00060 D104 3.14067 0.00000 0.00017 -0.00004 0.00013 3.14080 D105 -3.14035 0.00001 0.00007 0.00017 0.00024 -3.14012 D106 -0.00006 0.00001 0.00022 -0.00007 0.00015 0.00009 Item Value Threshold Converged? Maximum Force 0.003335 0.000002 NO RMS Force 0.000568 0.000001 NO Maximum Displacement 0.086465 0.000006 NO RMS Displacement 0.023315 0.000004 NO Predicted change in Energy=-1.179035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189115 5.345672 7.727219 2 9 0 -0.346551 7.430882 1.472751 3 9 0 2.981111 10.150578 4.807062 4 8 0 2.725584 5.920105 5.038138 5 1 0 1.778576 5.734734 4.993766 6 7 0 5.147560 6.098157 1.612889 7 7 0 4.909403 8.154554 2.527711 8 7 0 4.746341 7.195077 3.463228 9 7 0 1.882624 7.716522 8.747312 10 7 0 -0.106348 9.172733 15.935741 11 6 0 5.149335 7.445685 1.440488 12 6 0 4.886094 5.980050 2.900914 13 6 0 4.419527 7.534107 4.824542 14 6 0 2.920814 7.308776 5.137637 15 6 0 2.022384 8.098600 4.125991 16 6 0 1.198313 7.400890 3.237881 17 6 0 0.441125 8.115211 2.321889 18 6 0 0.424123 9.511719 2.311290 19 6 0 1.271442 10.187813 3.166751 20 6 0 2.067381 9.489757 4.032370 21 6 0 2.570223 7.830246 6.472340 22 6 0 2.205744 7.110228 7.596412 23 6 0 1.754122 5.495637 9.349202 24 6 0 1.636903 6.839557 9.729682 25 6 0 1.265323 7.315995 11.070674 26 6 0 1.099587 6.431195 12.144191 27 6 0 0.746229 6.902027 13.398657 28 6 0 0.554447 8.275466 13.595732 29 6 0 0.720439 9.169582 12.529515 30 6 0 1.073326 8.688191 11.279747 31 6 0 0.189790 8.765056 14.888675 32 1 0 5.336901 7.920433 0.486976 33 1 0 4.790637 5.062713 3.463241 34 1 0 1.169946 6.318489 3.201924 35 1 0 -0.298604 10.016286 1.670754 36 1 0 2.588392 8.907697 6.600720 37 1 0 1.593726 4.613972 9.954839 38 1 0 1.251035 5.365253 12.013438 39 1 0 0.620193 6.213081 14.226418 40 1 0 0.571701 10.232352 12.685695 41 1 0 1.203499 9.371436 10.448085 42 1 0 4.679439 8.579949 4.973893 43 1 0 5.004053 6.909536 5.504617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.063715 0.000000 3 F 5.678178 5.439458 0.000000 4 O 2.801595 4.942918 4.244478 0.000000 5 H 2.791358 4.448666 4.580462 0.966000 0.000000 6 N 6.834008 5.655178 5.596281 4.198809 4.786696 7 N 6.505742 5.409408 3.591360 4.008001 4.662514 8 N 5.304840 5.473130 3.695527 2.861705 3.644555 9 N 2.599126 7.613806 4.759924 4.206622 4.245870 10 N 9.343199 14.569482 11.590344 11.719948 11.623235 11 C 7.259198 5.496000 4.832336 4.598374 5.187982 12 C 5.565011 5.614724 4.965448 3.039592 3.754580 13 C 4.264918 5.827577 2.985845 2.349483 3.200157 14 C 3.330931 4.911412 2.861601 1.405852 1.950132 15 C 4.535996 3.619030 2.365086 2.464212 2.529889 16 C 5.035848 2.345887 3.633385 2.786791 2.489159 17 C 6.320080 1.345279 4.095159 4.173158 3.820258 18 C 7.057155 2.372124 3.629766 5.062817 4.826576 19 C 6.714636 3.617762 2.369594 4.881593 4.839947 20 C 5.553393 4.076480 1.368113 3.766592 3.886887 21 C 2.809461 5.801978 2.885468 2.393681 2.684037 22 C 1.769476 6.642006 4.198262 2.869041 2.974596 23 C 1.685982 8.378333 6.618536 4.439502 4.362062 24 C 2.558610 8.512382 6.082922 4.903183 4.865141 25 C 3.989267 9.733009 7.086017 6.361789 6.300208 26 C 4.677079 10.815281 8.438448 7.307603 7.216277 27 C 6.055524 11.987539 9.453216 8.647561 8.548129 28 C 6.759828 12.185720 9.308354 9.137504 9.052493 29 C 6.312000 11.243379 8.106126 8.408355 8.348973 30 C 5.003785 9.988695 6.904627 7.024951 6.980962 31 C 8.183883 13.492765 10.552255 10.562059 10.469781 32 H 8.304160 5.789044 5.402447 5.615457 6.144112 33 H 5.002948 5.996746 5.564765 2.734934 3.444797 34 H 4.739554 2.554842 4.532295 2.439344 1.980378 35 H 8.042646 2.593419 4.539933 6.104399 5.804203 36 H 3.757186 6.090233 2.217249 3.374343 3.647711 37 H 2.419124 9.145789 7.686251 5.211625 5.089452 38 H 4.387715 10.859336 8.821812 7.151012 7.049157 39 H 6.741921 12.848099 10.478650 9.430960 9.317324 40 H 7.147177 11.594029 8.239223 9.039901 8.991711 41 H 4.957956 9.312626 5.965577 6.595146 6.580722 42 H 4.923725 6.232088 2.319273 3.300976 4.063330 43 H 3.912737 6.719873 3.883713 2.527448 3.470566 6 7 8 9 10 6 N 0.000000 7 N 2.263269 0.000000 8 N 2.188141 1.349955 0.000000 9 N 8.011173 6.930852 6.032771 0.000000 10 N 15.562797 14.351645 13.528610 7.599347 0.000000 11 C 1.358512 1.319893 2.077663 8.008398 15.515066 12 C 1.319592 2.206421 1.346113 6.798274 14.318673 13 C 3.592590 2.429067 1.440460 4.675177 12.108979 14 C 4.341410 3.388443 2.479743 3.778075 11.368249 15 C 4.481537 3.300380 2.945429 4.639194 12.048048 16 C 4.464780 3.852862 3.561130 5.560731 12.887094 17 C 5.169305 4.473189 4.547987 6.597191 13.665834 18 C 5.869500 4.691106 5.037397 6.839030 13.638987 19 C 5.845004 4.216311 4.595574 6.133799 12.883159 20 C 5.181153 3.481933 3.572997 5.040751 12.104372 21 C 5.766894 4.597504 3.767451 2.379332 9.925838 22 C 6.743969 5.838847 4.852325 1.340361 8.896296 23 C 8.469296 7.972351 6.818076 2.304585 7.769484 24 C 8.874498 8.019156 7.004531 1.339588 6.855494 25 C 10.295853 9.325488 8.366920 2.437108 5.384964 26 C 11.287396 10.486246 9.446769 3.715373 4.831787 27 C 12.606437 11.708045 10.714455 4.856934 3.509955 28 C 13.016370 11.894593 11.018478 5.058028 2.591791 29 C 12.173979 10.890996 10.114550 4.215106 3.505134 30 C 10.805360 9.570705 8.764611 2.830606 4.827493 31 C 14.420067 13.245411 12.400317 6.456118 1.162000 32 H 2.150400 2.098134 3.119772 8.955823 16.427463 33 H 2.150195 3.232461 2.132824 6.589434 14.015562 34 H 4.288938 4.220100 3.691516 5.763136 13.112045 35 H 6.709380 5.596764 6.051748 7.753989 14.291199 36 H 6.270671 4.748023 4.175365 2.554381 9.719798 37 H 9.188072 8.870832 7.664340 3.341766 7.709977 38 H 11.130655 10.542433 9.416556 4.073690 5.632394 39 H 13.401917 12.610567 11.568738 5.820196 3.494165 40 H 12.674268 11.239107 10.569132 4.853738 3.485017 41 H 10.214238 8.828751 8.128745 2.468315 5.645312 42 H 4.204138 2.493522 2.050477 4.775602 11.975694 43 H 3.977999 3.228157 2.077310 4.572703 11.834129 11 12 13 14 15 11 C 0.000000 12 C 2.085720 0.000000 13 C 3.462985 2.516570 0.000000 14 C 4.319023 3.260485 1.547561 0.000000 15 C 4.173254 3.766948 2.559867 1.566661 0.000000 16 C 4.340876 3.966366 3.593252 2.566041 1.398081 17 C 4.836566 4.965071 4.735888 3.837659 2.399050 18 C 5.230146 5.720973 5.117679 4.367455 2.800801 19 C 5.053445 5.553526 4.438566 3.859233 2.418444 20 C 4.516030 4.641485 3.159856 2.589719 1.395030 21 C 5.667384 4.641289 2.494567 1.475221 2.424354 22 C 6.831740 5.523521 3.572643 2.568331 3.613077 23 C 8.824846 7.185006 5.633142 4.731376 5.842029 24 C 9.023043 7.611049 5.682059 4.791187 5.756312 25 C 10.384741 9.035469 7.000767 6.159678 7.029526 26 C 11.489077 9.998966 8.112686 7.292380 8.241560 27 C 12.754636 11.322152 9.349230 8.552118 9.436244 28 C 13.021194 11.764830 9.613648 8.835924 9.584472 29 C 12.064554 10.965206 8.701990 7.933733 8.570955 30 C 10.722345 9.595627 7.361973 6.560603 7.240480 31 C 14.394151 13.172621 10.986023 10.230445 10.937913 32 H 1.081551 3.129762 4.450315 5.276386 4.925464 33 H 3.146228 1.080199 2.845813 3.368180 4.161618 34 H 4.495416 3.743648 3.830195 2.791629 2.179299 35 H 6.028354 6.684728 6.194219 5.451105 3.884932 36 H 5.943392 5.247773 2.897346 2.192639 2.664449 37 H 9.651690 7.903398 6.544638 5.677021 6.804546 38 H 11.459154 9.830042 8.150061 7.337717 8.383197 39 H 13.620296 12.104514 10.226208 9.439246 10.370147 40 H 12.456923 11.508170 9.158821 8.428452 8.940129 41 H 10.020726 9.056643 6.733710 5.950176 6.500735 42 H 3.740630 3.331580 1.087954 2.176110 2.830296 43 H 4.101915 2.767152 1.092822 2.152661 3.493541 16 17 18 19 20 16 C 0.000000 17 C 1.386589 0.000000 18 C 2.431778 1.396652 0.000000 19 C 2.788790 2.387236 1.380893 0.000000 20 C 2.397887 2.731269 2.379685 1.367516 0.000000 21 C 3.539521 4.673382 4.974679 4.262849 2.993373 22 C 4.482878 5.651943 6.072384 5.474154 4.287622 23 C 6.425507 7.613754 8.211578 7.776387 6.657313 24 C 6.530768 7.611344 7.977708 7.376750 6.298272 25 C 7.833539 8.823791 9.069489 8.409482 7.409876 26 C 8.959486 9.987346 10.326268 9.733249 8.723133 27 C 10.183055 11.147183 11.394909 10.759375 9.806586 28 C 10.414630 11.275551 11.352706 10.627079 9.758143 29 C 9.470538 10.265736 10.228244 9.434074 8.609194 30 C 8.145205 8.998399 9.029556 8.252807 7.359016 31 C 11.773660 12.586087 12.601707 11.857391 11.041282 32 H 4.996530 5.231966 5.476833 5.371235 5.071721 33 H 4.292161 5.434950 6.339329 6.224090 5.228647 34 H 1.083369 2.129284 3.397970 3.870815 3.398820 35 H 3.396608 2.141322 1.089591 2.175424 3.384132 36 H 3.938461 4.852544 4.842325 3.894253 2.684523 37 H 7.282910 8.476384 9.153127 8.789182 7.685913 38 H 9.008718 10.106648 10.583413 10.075782 9.020831 39 H 11.067658 12.056864 12.364859 11.770254 10.805072 40 H 9.882864 10.578648 10.400450 9.544732 8.812975 41 H 7.474631 8.257988 8.175239 7.327272 6.474695 42 H 4.064746 5.021196 5.105426 4.179167 2.921825 43 H 4.456812 5.692426 6.159906 5.490456 4.177210 21 22 23 24 25 21 C 0.000000 22 C 1.383766 0.000000 23 C 3.793778 2.425517 0.000000 24 C 3.530273 2.224338 1.401651 0.000000 25 C 4.807483 3.605166 2.552664 1.470824 0.000000 26 C 6.024118 4.729371 3.019213 2.507054 1.400991 27 C 7.222355 5.986616 4.403621 3.776054 2.420813 28 C 7.416487 6.330592 5.215332 4.263788 2.793179 29 C 6.473399 5.548204 4.967974 3.756060 2.420930 30 C 5.107634 4.164047 3.792478 2.477452 1.401248 31 C 8.796308 7.744651 6.619819 5.693584 4.222995 32 H 6.594485 7.810549 9.861794 10.014284 11.355957 33 H 4.652327 5.287447 6.637196 7.236815 8.682059 34 H 3.865463 4.583804 6.229556 6.565149 7.932297 35 H 6.005345 7.059062 9.143769 8.876041 9.904339 36 H 1.085225 2.090148 4.460080 3.869488 4.925903 37 H 4.840016 3.488271 1.081599 2.237362 2.941745 38 H 6.206465 4.844226 2.714453 2.745544 2.166657 39 H 8.157424 6.875742 5.058435 4.652614 3.404605 40 H 6.954853 6.190197 5.913271 4.624254 3.405076 41 H 4.477694 3.774863 4.066024 2.667275 2.148553 42 H 2.693732 3.893181 6.100310 5.907920 7.101021 43 H 2.776278 3.499488 5.228957 5.403126 6.717462 26 27 28 29 30 26 C 0.000000 27 C 1.385724 0.000000 28 C 2.409457 1.400698 0.000000 29 C 2.791235 2.428556 1.401362 0.000000 30 C 2.417019 2.790548 2.409017 1.384986 0.000000 31 C 3.715755 2.449624 1.429817 2.451707 3.716303 32 H 12.492530 13.741286 13.958417 12.957424 11.629765 33 H 9.531814 10.883603 11.442659 10.753149 9.384042 34 H 8.943253 10.222202 10.594330 9.763951 8.418791 35 H 11.157987 12.179245 12.081525 10.939288 9.796875 36 H 6.251373 7.323130 7.312102 6.221611 4.923099 37 H 2.887860 4.220585 5.267138 5.305203 4.315722 38 H 1.084558 2.129633 3.385001 3.875667 3.407609 39 H 2.147805 1.084306 2.157666 3.410342 3.874839 40 H 3.875652 3.410255 2.158209 1.084433 2.147731 41 H 3.395967 3.874656 3.395600 2.146263 1.084173 42 H 8.297328 9.447868 9.562655 8.550366 7.264954 43 H 7.717357 8.969113 9.334393 8.532664 7.208769 31 32 33 34 35 31 C 0.000000 32 H 15.317150 0.000000 33 H 12.861403 4.162105 0.000000 34 H 11.980257 5.225005 3.841180 0.000000 35 H 13.285990 6.128038 7.324702 4.263194 0.000000 36 H 8.629243 6.775460 5.429324 4.501978 5.819646 37 H 6.598885 10.704413 7.249996 6.977594 10.069358 38 H 4.577324 12.493301 9.258843 8.863296 11.445724 39 H 2.671406 14.626506 11.600083 11.038696 13.151170 40 H 2.674311 13.298903 11.383243 10.277068 11.051381 41 H 4.595014 10.881825 8.956600 7.863107 8.928251 42 H 10.885500 4.582537 3.829541 4.535485 6.144486 43 H 10.708904 5.129271 2.761072 4.511331 7.243519 36 37 38 39 40 36 H 0.000000 37 H 5.538551 0.000000 38 H 6.605676 2.218038 0.000000 39 H 8.323824 4.663830 2.452357 0.000000 40 H 6.545889 6.329953 4.960048 4.304733 0.000000 41 H 4.115239 4.798858 4.301407 4.958958 2.479363 42 H 2.669543 7.075339 8.464243 10.377320 8.892459 43 H 3.321070 6.058417 7.670378 9.786373 9.069439 41 42 43 41 H 0.000000 42 H 6.532640 0.000000 43 H 6.703956 1.782504 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166878 0.0584545 0.0553382 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2804.9027238142 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.015303 0.003625 0.001126 Rot= 1.000000 -0.000025 0.000082 0.000661 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2531. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1765 1262. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2531. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1707 222. Error on total polarization charges = 0.00861 SCF Done: E(RPBE1PBE) = -1753.09699777 A.U. after 12 cycles NFock= 12 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 0.000254054 -0.000406399 -0.000654734 2 9 0.000330123 0.000341719 0.000293461 3 9 -0.000048935 -0.000067627 0.000288357 4 8 0.000344852 -0.000612183 0.000432811 5 1 -0.000356839 0.000041250 -0.000025520 6 7 0.000039702 0.000519716 0.000603182 7 7 0.000358148 -0.000604950 -0.000310116 8 7 -0.000361405 -0.000141636 0.001167860 9 7 0.000081385 -0.000002916 0.000153878 10 7 0.000025910 -0.000404920 -0.000007826 11 6 -0.000173370 0.000425018 -0.000982258 12 6 0.000067705 -0.000245192 -0.000178825 13 6 0.000120420 0.000010261 -0.000378859 14 6 0.000398456 0.000943001 -0.000756807 15 6 -0.000070182 -0.000665618 0.000283916 16 6 -0.000080107 0.000121555 0.000257631 17 6 -0.000365799 -0.000451649 -0.000133801 18 6 0.000147480 0.000508248 0.000082750 19 6 -0.000073949 -0.000765622 -0.000129494 20 6 -0.000041337 0.000545000 -0.000221840 21 6 -0.000320365 0.000065439 0.000467287 22 6 -0.000241399 0.000375114 0.000112785 23 6 -0.000144669 0.000196096 0.000323255 24 6 0.000117304 -0.000076128 -0.000438038 25 6 0.000073179 -0.000223895 -0.000041440 26 6 -0.000089051 0.000187855 0.000173189 27 6 0.000111278 -0.000082327 -0.000438395 28 6 -0.000070031 -0.000238632 0.000356967 29 6 0.000064831 -0.000204688 -0.000191552 30 6 -0.000085464 0.000270690 0.000240101 31 6 -0.000006124 0.000790986 -0.000152608 32 1 0.000046253 0.000040390 -0.000100868 33 1 -0.000040032 -0.000076219 0.000058856 34 1 0.000054381 -0.000084666 -0.000249088 35 1 0.000020326 0.000033879 -0.000005510 36 1 0.000026170 0.000064923 -0.000027719 37 1 -0.000033864 0.000035925 0.000050797 38 1 0.000022592 -0.000095309 -0.000041034 39 1 -0.000008915 -0.000022332 0.000061270 40 1 -0.000019119 0.000072001 0.000050796 41 1 0.000025747 -0.000033460 -0.000039000 42 1 -0.000042604 0.000014217 0.000003650 43 1 -0.000056734 -0.000096916 0.000042534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167860 RMS 0.000311770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821902 RMS 0.000199628 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.07D-04 DEPred=-1.18D-04 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 4.2426D-01 2.0009D-01 Trust test= 9.10D-01 RLast= 6.67D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00840 0.01135 0.01145 0.01196 Eigenvalues --- 0.01417 0.01426 0.01561 0.01599 0.01692 Eigenvalues --- 0.01722 0.01795 0.01832 0.01911 0.02036 Eigenvalues --- 0.02050 0.02078 0.02078 0.02127 0.02139 Eigenvalues --- 0.02147 0.02171 0.02181 0.02181 0.02211 Eigenvalues --- 0.02212 0.02215 0.02224 0.02256 0.02292 Eigenvalues --- 0.02325 0.02353 0.02456 0.02496 0.02525 Eigenvalues --- 0.02594 0.03391 0.04473 0.05489 0.06663 Eigenvalues --- 0.07246 0.08221 0.09420 0.12107 0.12864 Eigenvalues --- 0.15975 0.15985 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16006 0.16052 Eigenvalues --- 0.16223 0.16995 0.19624 0.22000 0.22058 Eigenvalues --- 0.22957 0.23025 0.23478 0.23600 0.23721 Eigenvalues --- 0.23855 0.23957 0.24718 0.24946 0.24965 Eigenvalues --- 0.24976 0.24995 0.24999 0.24999 0.25778 Eigenvalues --- 0.26797 0.27810 0.28247 0.28417 0.34319 Eigenvalues --- 0.34534 0.34652 0.34950 0.35021 0.35297 Eigenvalues --- 0.35361 0.35378 0.35439 0.35490 0.35542 Eigenvalues --- 0.35604 0.35787 0.35799 0.35878 0.36739 Eigenvalues --- 0.39910 0.41020 0.41697 0.42453 0.42840 Eigenvalues --- 0.43831 0.44201 0.44709 0.45495 0.45765 Eigenvalues --- 0.46352 0.46715 0.46771 0.46866 0.48276 Eigenvalues --- 0.48779 0.49446 0.51644 0.52120 0.52524 Eigenvalues --- 0.53478 0.54084 0.54363 0.55902 0.57415 Eigenvalues --- 0.59633 0.63265 1.26736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.74886161D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94022 0.05978 Iteration 1 RMS(Cart)= 0.00867676 RMS(Int)= 0.00008584 Iteration 2 RMS(Cart)= 0.00009040 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34382 0.00024 -0.00007 0.00091 0.00083 3.34466 R2 3.18604 0.00033 -0.00007 0.00081 0.00074 3.18678 R3 2.54221 -0.00055 0.00003 -0.00070 -0.00067 2.54154 R4 2.58536 0.00010 -0.00009 0.00113 0.00104 2.58640 R5 1.82548 0.00034 -0.00011 0.00106 0.00095 1.82643 R6 2.65668 0.00054 -0.00001 0.00074 0.00073 2.65741 R7 2.56722 -0.00007 0.00003 -0.00030 -0.00027 2.56695 R8 2.49367 0.00012 0.00003 0.00001 0.00004 2.49370 R9 2.55104 0.00053 -0.00001 0.00072 0.00072 2.55176 R10 2.49424 -0.00003 -0.00000 0.00001 0.00001 2.49424 R11 2.54378 0.00006 -0.00004 0.00026 0.00022 2.54400 R12 2.72208 -0.00024 0.00004 -0.00062 -0.00058 2.72150 R13 2.53292 -0.00024 -0.00005 0.00010 0.00005 2.53297 R14 2.53145 -0.00032 0.00005 -0.00091 -0.00086 2.53060 R15 2.19586 -0.00016 0.00002 -0.00018 -0.00016 2.19570 R16 2.04383 0.00011 -0.00002 0.00033 0.00031 2.04415 R17 2.04128 0.00010 -0.00002 0.00032 0.00030 2.04158 R18 2.92447 -0.00004 0.00003 -0.00022 -0.00018 2.92428 R19 2.05594 0.00000 -0.00005 0.00035 0.00029 2.05623 R20 2.06513 0.00005 -0.00005 0.00037 0.00032 2.06546 R21 2.96056 -0.00048 0.00040 -0.00347 -0.00308 2.95748 R22 2.78776 0.00011 -0.00013 0.00117 0.00104 2.78881 R23 2.64199 0.00002 -0.00003 0.00025 0.00022 2.64221 R24 2.63623 0.00009 0.00021 -0.00085 -0.00063 2.63559 R25 2.62027 0.00007 -0.00002 0.00025 0.00023 2.62050 R26 2.04727 0.00009 -0.00001 0.00027 0.00026 2.04753 R27 2.63929 0.00015 0.00007 -0.00032 -0.00025 2.63904 R28 2.60951 -0.00047 -0.00003 -0.00023 -0.00026 2.60925 R29 2.05903 0.00000 -0.00001 0.00010 0.00009 2.05912 R30 2.58423 -0.00035 -0.00003 -0.00016 -0.00019 2.58404 R31 2.61494 -0.00048 -0.00003 -0.00074 -0.00076 2.61418 R32 2.05078 0.00006 -0.00003 0.00016 0.00012 2.05090 R33 2.64874 -0.00011 -0.00001 0.00014 0.00013 2.64886 R34 2.04393 0.00000 -0.00001 0.00010 0.00008 2.04401 R35 2.77946 -0.00003 0.00002 -0.00017 -0.00016 2.77930 R36 2.64749 -0.00009 0.00003 -0.00032 -0.00029 2.64720 R37 2.64798 0.00017 0.00004 0.00005 0.00009 2.64807 R38 2.61864 -0.00019 -0.00002 -0.00015 -0.00017 2.61847 R39 2.04952 0.00010 -0.00003 0.00038 0.00035 2.04986 R40 2.64694 0.00013 0.00003 -0.00000 0.00003 2.64697 R41 2.04904 0.00006 -0.00002 0.00024 0.00022 2.04926 R42 2.64819 -0.00003 0.00002 -0.00017 -0.00014 2.64805 R43 2.70196 -0.00002 -0.00004 0.00020 0.00016 2.70212 R44 2.61724 -0.00016 -0.00003 -0.00006 -0.00009 2.61715 R45 2.04928 0.00008 -0.00002 0.00025 0.00024 2.04952 R46 2.04879 0.00001 -0.00002 0.00014 0.00012 2.04891 A1 1.55564 -0.00038 -0.00006 -0.00057 -0.00063 1.55501 A2 1.90598 -0.00020 0.00020 -0.00198 -0.00178 1.90420 A3 1.78535 0.00066 -0.00004 0.00210 0.00206 1.78740 A4 1.78347 0.00067 -0.00005 0.00234 0.00230 1.78577 A5 1.91719 -0.00045 0.00005 -0.00141 -0.00136 1.91583 A6 2.11186 0.00018 0.00002 0.00038 0.00040 2.11226 A7 2.25335 0.00027 -0.00007 0.00103 0.00097 2.25432 A8 1.95819 -0.00024 -0.00012 -0.00019 -0.00031 1.95788 A9 2.01302 -0.00075 0.00004 -0.00262 -0.00258 2.01044 A10 2.15018 0.00036 -0.00002 0.00123 0.00121 2.15139 A11 2.11997 0.00039 -0.00003 0.00138 0.00135 2.12132 A12 1.92572 -0.00013 -0.00000 -0.00040 -0.00040 1.92532 A13 2.21635 0.00008 0.00005 0.00001 0.00006 2.21641 A14 2.14111 0.00005 -0.00004 0.00039 0.00035 2.14146 A15 1.95697 -0.00005 -0.00005 0.00005 -0.00000 1.95697 A16 1.87736 0.00006 0.00014 -0.00005 0.00009 1.87745 A17 1.90948 0.00002 -0.00013 0.00037 0.00024 1.90973 A18 1.92150 0.00001 0.00016 -0.00072 -0.00056 1.92093 A19 1.88481 -0.00007 -0.00003 -0.00054 -0.00058 1.88423 A20 1.91366 0.00003 -0.00008 0.00093 0.00085 1.91451 A21 1.83796 -0.00014 -0.00020 0.00094 0.00074 1.83869 A22 1.95265 0.00021 -0.00001 0.00050 0.00048 1.95313 A23 1.96080 -0.00021 -0.00036 -0.00113 -0.00149 1.95931 A24 1.92978 0.00015 0.00023 0.00021 0.00044 1.93022 A25 1.94092 0.00029 0.00009 0.00086 0.00096 1.94188 A26 1.84391 -0.00029 0.00025 -0.00133 -0.00107 1.84284 A27 2.09050 0.00058 -0.00035 0.00270 0.00235 2.09284 A28 2.12655 -0.00057 0.00042 -0.00285 -0.00243 2.12412 A29 2.06467 -0.00001 -0.00006 0.00008 0.00001 2.06469 A30 2.07650 -0.00013 0.00010 -0.00083 -0.00073 2.07577 A31 2.13545 0.00021 -0.00011 0.00123 0.00112 2.13656 A32 2.06972 -0.00009 0.00003 -0.00065 -0.00062 2.06910 A33 2.06536 0.00007 -0.00004 0.00032 0.00028 2.06564 A34 2.09061 -0.00011 0.00007 -0.00077 -0.00070 2.08991 A35 2.12560 0.00005 -0.00002 0.00055 0.00053 2.12613 A36 2.06847 -0.00014 -0.00005 0.00024 0.00019 2.06866 A37 2.06641 0.00011 0.00003 0.00000 0.00004 2.06644 A38 2.14654 0.00003 0.00003 -0.00025 -0.00022 2.14632 A39 2.09364 0.00030 0.00011 -0.00079 -0.00068 2.09296 A40 2.05468 -0.00016 0.00031 -0.00204 -0.00174 2.05294 A41 2.09508 0.00024 -0.00026 0.00128 0.00102 2.09610 A42 2.13264 -0.00007 -0.00007 0.00089 0.00082 2.13345 A43 2.23143 -0.00076 -0.00026 -0.00161 -0.00187 2.22957 A44 2.04205 0.00034 0.00021 0.00029 0.00049 2.04254 A45 2.00967 0.00042 0.00005 0.00131 0.00136 2.01103 A46 1.96637 0.00036 0.00013 0.00031 0.00044 1.96681 A47 2.19126 -0.00058 -0.00018 -0.00076 -0.00094 2.19032 A48 2.12426 0.00022 0.00004 0.00051 0.00055 2.12481 A49 1.94766 0.00004 0.00004 -0.00002 0.00002 1.94769 A50 2.09954 0.00005 -0.00008 0.00071 0.00063 2.10016 A51 2.23594 -0.00009 0.00005 -0.00070 -0.00065 2.23529 A52 1.99685 0.00022 0.00001 0.00048 0.00049 1.99734 A53 2.09773 -0.00016 0.00001 -0.00040 -0.00038 2.09735 A54 2.18854 -0.00006 -0.00002 -0.00008 -0.00010 2.18845 A55 2.12225 0.00003 -0.00008 0.00053 0.00045 2.12270 A56 2.08043 0.00000 0.00004 -0.00022 -0.00018 2.08025 A57 2.08050 -0.00003 0.00004 -0.00031 -0.00026 2.08024 A58 2.10512 -0.00000 -0.00003 0.00010 0.00007 2.10519 A59 2.10809 -0.00003 0.00004 -0.00031 -0.00027 2.10782 A60 2.06996 0.00003 -0.00001 0.00021 0.00020 2.07016 A61 2.08914 0.00009 -0.00004 0.00047 0.00044 2.08958 A62 2.10000 -0.00002 -0.00004 0.00017 0.00013 2.10013 A63 2.09404 -0.00007 0.00008 -0.00064 -0.00057 2.09347 A64 2.09711 -0.00011 0.00008 -0.00075 -0.00067 2.09644 A65 2.09197 0.00021 -0.00002 0.00076 0.00073 2.09271 A66 2.09410 -0.00010 -0.00006 -0.00000 -0.00006 2.09404 A67 2.08860 0.00004 -0.00006 0.00047 0.00041 2.08901 A68 2.09378 -0.00006 0.00008 -0.00069 -0.00061 2.09317 A69 2.10081 0.00002 -0.00002 0.00021 0.00020 2.10100 A70 2.10589 0.00001 0.00000 0.00002 0.00002 2.10591 A71 2.07856 -0.00006 0.00006 -0.00057 -0.00051 2.07806 A72 2.09873 0.00005 -0.00006 0.00055 0.00049 2.09922 A73 3.15060 -0.00082 -0.00084 -0.03250 -0.03334 3.11725 A74 3.14196 -0.00004 -0.00006 -0.00130 -0.00137 3.14060 D1 -0.00724 0.00007 0.00055 0.00035 0.00090 -0.00634 D2 3.08014 0.00006 0.00026 0.00171 0.00197 3.08211 D3 0.00118 -0.00006 -0.00059 0.00008 -0.00051 0.00067 D4 3.13362 -0.00003 -0.00015 -0.00046 -0.00061 3.13301 D5 -2.88577 -0.00001 -0.00076 0.00505 0.00429 -2.88148 D6 -0.78858 0.00020 -0.00061 0.00616 0.00555 -0.78303 D7 1.28212 -0.00016 -0.00054 0.00403 0.00349 1.28561 D8 0.00077 0.00013 0.00027 0.00261 0.00288 0.00365 D9 3.13762 -0.00003 -0.00004 -0.00086 -0.00091 3.13672 D10 -0.00465 -0.00006 -0.00009 -0.00111 -0.00120 -0.00585 D11 3.13830 -0.00007 0.00002 -0.00211 -0.00208 3.13621 D12 -0.00603 0.00010 0.00026 0.00203 0.00229 -0.00375 D13 -3.10861 0.00008 0.00015 0.00187 0.00202 -3.10659 D14 0.00326 -0.00015 -0.00033 -0.00291 -0.00325 0.00002 D15 -3.13367 0.00002 -0.00002 0.00049 0.00047 -3.13321 D16 0.00708 -0.00003 -0.00011 -0.00059 -0.00070 0.00639 D17 -3.13579 -0.00002 -0.00022 0.00035 0.00014 -3.13565 D18 3.10558 -0.00001 0.00001 -0.00044 -0.00043 3.10515 D19 -0.03730 -0.00000 -0.00010 0.00051 0.00041 -0.03689 D20 1.78228 0.00006 0.00034 -0.00047 -0.00013 1.78215 D21 -0.33268 0.00003 0.00008 0.00043 0.00051 -0.33217 D22 -2.41027 -0.00005 0.00018 -0.00087 -0.00069 -2.41096 D23 -1.31201 0.00005 0.00021 -0.00060 -0.00039 -1.31240 D24 2.85621 0.00002 -0.00005 0.00030 0.00025 2.85646 D25 0.77862 -0.00006 0.00005 -0.00100 -0.00095 0.77767 D26 0.01150 -0.00006 -0.00035 -0.00070 -0.00106 0.01045 D27 -3.07824 -0.00003 -0.00007 -0.00196 -0.00203 -3.08027 D28 -0.01079 0.00001 -0.00010 0.00078 0.00068 -0.01012 D29 -3.14155 0.00002 0.00011 0.00035 0.00046 -3.14109 D30 1.14716 0.00009 -0.00020 -0.00425 -0.00445 1.14270 D31 -0.96507 -0.00017 -0.00019 -0.00553 -0.00572 -0.97078 D32 -3.00780 -0.00009 -0.00071 -0.00455 -0.00526 -3.01306 D33 -3.04667 0.00014 0.00004 -0.00476 -0.00472 -3.05139 D34 1.12429 -0.00011 0.00005 -0.00604 -0.00599 1.11830 D35 -0.91844 -0.00003 -0.00047 -0.00506 -0.00553 -0.92397 D36 -0.95783 0.00015 0.00001 -0.00438 -0.00437 -0.96220 D37 -3.07005 -0.00011 0.00002 -0.00566 -0.00564 -3.07569 D38 1.17040 -0.00003 -0.00050 -0.00468 -0.00518 1.16522 D39 -0.03950 -0.00024 -0.00101 0.00036 -0.00065 -0.04016 D40 -3.12194 -0.00027 -0.00119 0.00189 0.00070 -3.12124 D41 2.00314 -0.00018 -0.00112 0.00197 0.00085 2.00400 D42 -1.07930 -0.00021 -0.00130 0.00350 0.00221 -1.07709 D43 -2.17831 0.00008 -0.00073 0.00233 0.00160 -2.17672 D44 1.02243 0.00005 -0.00090 0.00385 0.00295 1.02538 D45 0.10410 -0.00010 -0.00041 -0.00283 -0.00324 0.10086 D46 -3.02811 -0.00008 -0.00065 -0.00063 -0.00128 -3.02939 D47 -1.95106 0.00001 0.00002 -0.00385 -0.00384 -1.95490 D48 1.19991 0.00004 -0.00022 -0.00165 -0.00188 1.19803 D49 2.23770 -0.00015 -0.00047 -0.00377 -0.00424 2.23346 D50 -0.89452 -0.00013 -0.00071 -0.00157 -0.00228 -0.89680 D51 -3.10722 0.00002 -0.00020 0.00154 0.00134 -3.10588 D52 -0.02571 -0.00010 0.00017 -0.00338 -0.00321 -0.02892 D53 -0.02270 0.00003 -0.00001 -0.00004 -0.00005 -0.02275 D54 3.05881 -0.00009 0.00036 -0.00496 -0.00460 3.05421 D55 0.06094 -0.00016 0.00054 -0.00518 -0.00464 0.05629 D56 -3.12337 -0.00000 0.00007 -0.00184 -0.00177 -3.12514 D57 -3.02235 -0.00021 0.00037 -0.00376 -0.00339 -3.02573 D58 0.07653 -0.00005 -0.00010 -0.00042 -0.00051 0.07602 D59 3.14074 -0.00006 -0.00014 -0.00068 -0.00082 3.13992 D60 -0.06205 0.00002 0.00002 0.00124 0.00126 -0.06079 D61 0.05695 0.00005 -0.00050 0.00399 0.00349 0.06044 D62 3.13734 0.00013 -0.00033 0.00590 0.00557 -3.14027 D63 -3.10920 0.00004 0.00023 0.00008 0.00031 -3.10889 D64 0.09429 0.00004 0.00009 0.00022 0.00031 0.09460 D65 0.09446 -0.00005 0.00007 -0.00190 -0.00184 0.09262 D66 -2.98524 -0.00005 -0.00008 -0.00176 -0.00184 -2.98707 D67 -0.04062 0.00004 -0.00017 0.00141 0.00124 -0.03938 D68 3.03605 0.00003 -0.00002 0.00127 0.00125 3.03730 D69 3.05346 0.00017 -0.00028 0.00307 0.00279 3.05625 D70 -0.04445 0.00002 0.00019 -0.00027 -0.00009 -0.04454 D71 0.08420 -0.00005 -0.00002 -0.00166 -0.00168 0.08252 D72 -3.11620 -0.00006 -0.00033 -0.00020 -0.00054 -3.11674 D73 -3.06662 -0.00008 0.00022 -0.00383 -0.00362 -3.07024 D74 0.01616 -0.00008 -0.00010 -0.00237 -0.00247 0.01369 D75 0.00516 0.00004 0.00053 -0.00050 0.00003 0.00519 D76 3.13526 0.00003 0.00031 -0.00005 0.00025 3.13552 D77 -3.12639 0.00001 0.00005 0.00008 0.00013 -3.12626 D78 0.00371 -0.00000 -0.00017 0.00052 0.00035 0.00407 D79 -3.05706 -0.00003 -0.00006 -0.00209 -0.00215 -3.05921 D80 0.08377 -0.00003 -0.00003 -0.00192 -0.00196 0.08182 D81 0.09664 -0.00002 0.00018 -0.00257 -0.00239 0.09424 D82 -3.04572 -0.00002 0.00020 -0.00240 -0.00220 -3.04791 D83 -3.13905 0.00000 -0.00000 0.00020 0.00019 -3.13885 D84 0.00951 0.00000 -0.00002 0.00026 0.00024 0.00975 D85 0.00331 -0.00000 -0.00003 0.00003 -0.00000 0.00330 D86 -3.13132 -0.00000 -0.00005 0.00009 0.00005 -3.13128 D87 3.13938 -0.00000 0.00001 -0.00024 -0.00023 3.13915 D88 -0.00084 -0.00001 0.00001 -0.00037 -0.00037 -0.00121 D89 -0.00296 0.00000 0.00004 -0.00008 -0.00004 -0.00300 D90 3.14001 -0.00000 0.00003 -0.00021 -0.00018 3.13984 D91 -0.00130 0.00000 0.00000 0.00004 0.00004 -0.00126 D92 -3.14051 0.00000 -0.00000 0.00007 0.00007 -3.14044 D93 3.13349 0.00000 0.00002 -0.00003 -0.00001 3.13347 D94 -0.00573 0.00000 0.00001 -0.00000 0.00001 -0.00572 D95 -0.00111 0.00000 0.00002 -0.00005 -0.00003 -0.00114 D96 3.14159 0.00000 0.00001 -0.00005 -0.00004 3.14155 D97 3.13812 0.00000 0.00003 -0.00008 -0.00006 3.13806 D98 -0.00238 -0.00000 0.00001 -0.00008 -0.00007 -0.00244 D99 0.00145 -0.00000 -0.00002 0.00000 -0.00001 0.00144 D100 -3.14102 -0.00000 -0.00002 0.00005 0.00004 -3.14098 D101 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D102 -0.00052 0.00000 -0.00000 0.00005 0.00005 -0.00048 D103 0.00060 -0.00000 -0.00001 0.00006 0.00005 0.00065 D104 3.14080 0.00000 -0.00001 0.00019 0.00019 3.14098 D105 -3.14012 -0.00000 -0.00001 0.00001 -0.00000 -3.14012 D106 0.00009 0.00000 -0.00001 0.00014 0.00014 0.00022 Item Value Threshold Converged? Maximum Force 0.000822 0.000002 NO RMS Force 0.000200 0.000001 NO Maximum Displacement 0.070085 0.000006 NO RMS Displacement 0.008683 0.000004 NO Predicted change in Energy=-2.879509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190327 5.351441 7.722998 2 9 0 -0.352176 7.430038 1.480246 3 9 0 2.981307 10.149253 4.808440 4 8 0 2.731397 5.924015 5.043222 5 1 0 1.783967 5.738493 4.997543 6 7 0 5.150443 6.087416 1.618404 7 7 0 4.906188 8.147289 2.518812 8 7 0 4.747762 7.194286 3.462256 9 7 0 1.885994 7.721589 8.747352 10 7 0 -0.110576 9.135646 15.947495 11 6 0 5.144947 7.433294 1.434685 12 6 0 4.891802 5.976104 2.907624 13 6 0 4.421571 7.542103 4.821176 14 6 0 2.924172 7.313759 5.137881 15 6 0 2.022049 8.098504 4.128091 16 6 0 1.195736 7.399767 3.242692 17 6 0 0.437058 8.113990 2.327675 18 6 0 0.421816 9.510362 2.314432 19 6 0 1.270658 10.187169 3.167593 20 6 0 2.067314 9.489180 4.032451 21 6 0 2.573578 7.837170 6.472433 22 6 0 2.208888 7.116672 7.595631 23 6 0 1.753262 5.499762 9.344980 24 6 0 1.637722 6.843366 9.727334 25 6 0 1.265393 7.318243 11.068582 26 6 0 1.094199 6.432315 12.140110 27 6 0 0.740011 6.902170 13.394611 28 6 0 0.552682 8.275858 13.594332 29 6 0 0.724202 9.170962 12.529921 30 6 0 1.077932 8.690759 11.279988 31 6 0 0.187090 8.764897 14.887313 32 1 0 5.329184 7.902235 0.477470 33 1 0 4.800642 5.061721 3.475749 34 1 0 1.169167 6.317257 3.204557 35 1 0 -0.300921 10.014680 1.673628 36 1 0 2.590392 8.914856 6.599575 37 1 0 1.590346 4.617828 9.949628 38 1 0 1.242125 5.365916 12.007538 39 1 0 0.609759 6.212254 14.221062 40 1 0 0.578937 10.234042 12.688106 41 1 0 1.212568 9.374801 10.449609 42 1 0 4.677330 8.590256 4.962396 43 1 0 5.008762 6.924277 5.505377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.053853 0.000000 3 F 5.669153 5.439036 0.000000 4 O 2.793170 4.946850 4.239129 0.000000 5 H 2.782632 4.449249 4.574296 0.966503 0.000000 6 N 6.824223 5.665734 5.601785 4.196172 4.782624 7 N 6.502017 5.407723 3.599364 4.005660 4.657754 8 N 5.300045 5.476615 3.696539 2.859855 3.641500 9 N 2.599908 7.609549 4.754818 4.203161 4.243129 10 N 9.341130 14.569446 11.604555 11.717276 11.620301 11 C 7.253053 5.497313 4.841486 4.596160 5.182905 12 C 5.556618 5.625890 4.967722 3.038230 3.752714 13 C 4.265913 5.827782 2.978549 2.350362 3.200167 14 C 3.327469 4.911850 2.855139 1.406240 1.949673 15 C 4.527475 3.618684 2.364026 2.463543 2.526318 16 C 5.025733 2.345883 3.633111 2.788908 2.487036 17 C 6.309924 1.344923 4.095081 4.175425 3.819077 18 C 7.048181 2.371218 3.630324 5.063827 4.825095 19 C 6.706846 3.616974 2.370683 4.881212 4.837657 20 C 5.545823 4.075260 1.368663 3.764713 3.883213 21 C 2.808851 5.800666 2.877645 2.393264 2.683884 22 C 1.769917 6.637408 4.190658 2.865352 2.971531 23 C 1.686372 8.367370 6.611055 4.431914 4.354095 24 C 2.559018 8.504019 6.076975 4.897166 4.859326 25 C 3.989579 9.724464 7.081550 6.355942 6.294604 26 C 4.677678 10.803711 8.433872 7.301001 7.209260 27 C 6.056019 11.975959 9.449301 8.641071 8.541354 28 C 6.760670 12.177244 9.305898 9.132330 9.047600 29 C 6.312271 11.237647 8.103878 8.403699 8.345158 30 C 5.004062 9.983464 6.901519 7.020404 6.977354 31 C 8.184867 13.484143 10.550250 10.557000 10.465022 32 H 8.297990 5.788470 5.414694 5.613193 6.138518 33 H 4.993677 6.011862 5.564981 2.735379 3.445897 34 H 4.732006 2.554607 4.532161 2.444564 1.981854 35 H 8.034115 2.592373 4.540724 6.105953 5.803529 36 H 3.757666 6.088589 2.210139 3.374500 3.647754 37 H 2.419927 9.133036 7.678753 5.203936 5.080996 38 H 4.388232 10.845564 8.816579 7.143606 7.040769 39 H 6.742702 12.834980 10.474811 9.424287 9.310023 40 H 7.147634 11.590752 8.238186 9.036242 8.989261 41 H 4.957605 9.310209 5.962466 6.591190 6.578317 42 H 4.929100 6.226348 2.308824 3.301822 4.062676 43 H 3.916023 6.722881 3.872566 2.529922 3.473224 6 7 8 9 10 6 N 0.000000 7 N 2.261298 0.000000 8 N 2.187945 1.350333 0.000000 9 N 8.009310 6.935237 6.033242 0.000000 10 N 15.565760 14.369214 13.537116 7.604466 0.000000 11 C 1.358371 1.319896 2.079886 8.011179 15.528689 12 C 1.319611 2.205771 1.346229 6.795883 14.319383 13 C 3.592370 2.429401 1.440154 4.677202 12.119187 14 C 4.341303 3.388611 2.479410 3.777886 11.374389 15 C 4.486631 3.303092 2.947958 4.636609 12.054960 16 C 4.472167 3.853602 3.564732 5.557095 12.889210 17 C 5.179389 4.473340 4.551406 6.592848 13.669059 18 C 5.878854 4.691411 5.039397 6.835641 13.648600 19 C 5.853263 4.218899 4.597219 6.131186 12.897264 20 C 5.187032 3.485826 3.574418 5.038606 12.117610 21 C 5.767449 4.600909 3.768493 2.379367 9.933153 22 C 6.740873 5.840522 4.851463 1.340390 8.899989 23 C 8.460860 7.971632 6.815048 2.304623 7.764454 24 C 8.869353 8.021588 7.003335 1.339133 6.855764 25 C 10.291473 9.329591 8.366508 2.436378 5.385168 26 C 11.281772 10.490080 9.446390 3.714832 4.822412 27 C 12.601380 11.712829 10.714433 4.856103 3.497017 28 C 13.013514 11.901122 11.019413 5.057485 2.591625 29 C 12.172143 10.897670 10.115277 4.214056 3.518226 30 C 10.803191 9.576487 8.764931 2.829576 4.836952 31 C 14.417619 13.252590 12.401551 6.455532 1.161915 32 H 2.151103 2.099060 3.122209 8.959863 16.444876 33 H 2.150382 3.232274 2.133263 6.584821 14.009332 34 H 4.291767 4.217178 3.693498 5.762688 13.113487 35 H 6.718915 5.596023 6.053348 7.751028 14.302175 36 H 6.273782 4.754440 4.178203 2.555975 9.732810 37 H 9.178414 8.869551 7.661162 3.341587 7.699235 38 H 11.123381 10.545014 9.415639 4.073398 5.618179 39 H 13.396283 12.615321 11.568897 5.819654 3.470688 40 H 12.674048 11.246963 10.570503 4.852872 3.507922 41 H 10.212930 8.834430 8.128674 2.466636 5.659917 42 H 4.203608 2.493932 2.050393 4.782472 11.995579 43 H 3.978563 3.228908 2.077347 4.571411 11.837889 11 12 13 14 15 11 C 0.000000 12 C 2.087351 0.000000 13 C 3.464598 2.516973 0.000000 14 C 4.319698 3.261125 1.547464 0.000000 15 C 4.177252 3.772215 2.558839 1.565032 0.000000 16 C 4.343533 3.974920 3.594145 2.566442 1.398198 17 C 4.839938 4.975102 4.735077 3.837103 2.398736 18 C 5.234132 5.729191 5.114280 4.365629 2.800616 19 C 5.059339 5.559976 4.433844 3.856505 2.418608 20 C 4.521823 4.645931 3.155269 2.586240 1.394695 21 C 5.670446 4.641723 2.495754 1.475773 2.422482 22 C 6.832127 5.520538 3.574151 2.567297 3.608703 23 C 8.821272 7.177527 5.635231 4.728774 5.834521 24 C 9.023119 7.605894 5.684050 4.789499 5.751052 25 C 10.386344 9.030693 7.002974 6.158310 7.025080 26 C 11.489850 9.993434 8.116023 7.290882 8.235869 27 C 12.756386 11.316884 9.352389 8.550647 9.430971 28 C 13.025200 11.761062 9.616390 8.835224 9.581243 29 C 12.069248 10.961962 8.703359 7.932927 8.568857 30 C 10.726221 9.592259 7.363123 6.559742 7.238214 31 C 14.398844 13.169079 10.988774 10.229802 10.934899 32 H 1.081715 3.131602 4.452105 5.277292 4.929777 33 H 3.147832 1.080357 2.847132 3.369792 4.167515 34 H 4.492751 3.750009 3.832993 2.794781 2.180176 35 H 6.031429 6.693073 6.190528 5.449518 3.884882 36 H 5.949527 5.250072 2.898339 2.193507 2.664146 37 H 9.647088 7.895211 6.547384 5.674509 6.796453 38 H 11.458241 9.823487 8.154045 7.335909 8.376216 39 H 13.621686 12.098990 10.230165 9.437903 10.364390 40 H 12.463231 11.506028 9.159746 8.428172 8.939628 41 H 10.025064 9.053698 6.733182 5.949112 6.499675 42 H 3.741920 3.331948 1.088109 2.175730 2.826376 43 H 4.104653 2.767857 1.092992 2.152270 3.492303 16 17 18 19 20 16 C 0.000000 17 C 1.386710 0.000000 18 C 2.432125 1.396518 0.000000 19 C 2.789420 2.387137 1.380755 0.000000 20 C 2.397710 2.730411 2.379013 1.367417 0.000000 21 C 3.538502 4.671228 4.971783 4.259351 2.989808 22 C 4.478247 5.646715 6.067491 5.469530 4.283117 23 C 6.415510 7.603233 8.202821 7.769479 6.651094 24 C 6.523459 7.603357 7.971350 7.371971 6.294170 25 C 7.826624 8.816053 9.063782 8.405736 7.406968 26 C 8.950437 9.977162 10.318451 9.728111 8.719261 27 C 10.174318 11.137206 11.387462 10.754753 9.803285 28 C 10.408531 11.268413 11.348008 10.624759 9.756835 29 C 9.466366 10.260870 10.225598 9.433159 8.608845 30 C 8.141170 8.993736 9.026817 8.251505 7.358202 31 C 11.767674 12.578977 12.597149 11.855329 11.040284 32 H 4.998431 5.234596 5.481128 5.378598 5.078984 33 H 4.303036 5.447502 6.349266 6.231048 5.232914 34 H 1.083508 2.129121 3.398055 3.871419 3.398996 35 H 3.397016 2.141265 1.089640 2.175211 3.383598 36 H 3.938175 4.850501 4.839401 3.890884 2.682086 37 H 7.271719 8.464478 9.143226 8.781558 7.679229 38 H 8.997845 10.094542 10.573819 10.069257 9.015778 39 H 11.057946 12.045708 12.356403 11.765030 10.801413 40 H 9.880759 10.576071 10.400073 9.545724 8.814219 41 H 7.472663 8.255717 8.174642 7.327419 6.474843 42 H 4.061544 5.014827 5.095853 4.168557 2.912910 43 H 4.459260 5.693302 6.157113 5.484991 4.171373 21 22 23 24 25 21 C 0.000000 22 C 1.383362 0.000000 23 C 3.793141 2.425328 0.000000 24 C 3.529568 2.223754 1.401718 0.000000 25 C 4.806788 3.604469 2.552585 1.470742 0.000000 26 C 6.023682 4.728971 3.019399 2.507164 1.400839 27 C 7.221685 5.985965 4.403741 3.776012 2.420652 28 C 7.416058 6.330177 5.215850 4.264156 2.793636 29 C 6.472430 5.547217 4.967949 3.755891 2.420943 30 C 5.106677 4.163087 3.792464 2.477289 1.401297 31 C 8.795806 7.744219 6.620533 5.694032 4.223536 32 H 6.598271 7.811631 9.858591 10.015392 11.359009 33 H 4.652209 5.283318 6.627691 7.229152 8.674156 34 H 3.868013 4.582752 6.222079 6.560713 7.928059 35 H 6.002735 7.054624 9.135305 8.870048 9.898953 36 H 1.085290 2.090727 4.461042 3.870598 4.927151 37 H 4.839607 3.488283 1.081642 2.237114 2.941070 38 H 6.206227 4.844037 2.714478 2.745667 2.166509 39 H 8.157095 6.875429 5.058797 4.652806 3.404586 40 H 6.954005 6.189349 5.913454 4.624271 3.405285 41 H 4.476001 3.773193 4.065523 2.666571 2.148336 42 H 2.696873 3.898536 6.108058 5.915697 7.109489 43 H 2.774652 3.499354 5.231642 5.403275 6.716939 26 27 28 29 30 26 C 0.000000 27 C 1.385635 0.000000 28 C 2.409700 1.400714 0.000000 29 C 2.790885 2.428035 1.401286 0.000000 30 C 2.416743 2.790138 2.409195 1.384938 0.000000 31 C 3.716303 2.450231 1.429900 2.451668 3.716436 32 H 12.494516 13.744568 13.964478 12.964455 11.635691 33 H 9.522994 10.874732 11.435103 10.746220 9.377347 34 H 8.936609 10.215846 10.590732 9.762379 8.417507 35 H 11.150200 12.171799 12.077058 10.937177 9.794700 36 H 6.252930 7.324433 7.313495 6.222319 4.923821 37 H 2.887341 4.220094 5.267049 5.304634 4.315228 38 H 1.084742 2.129828 3.385412 3.875501 3.407473 39 H 2.147899 1.084423 2.157432 3.409840 3.874544 40 H 3.875426 3.409760 2.157874 1.084557 2.147910 41 H 3.395590 3.874307 3.395941 2.146567 1.084237 42 H 8.307534 9.458032 9.571933 8.557563 7.271708 43 H 7.719166 8.970103 9.333522 8.529318 7.205416 31 32 33 34 35 31 C 0.000000 32 H 15.324128 0.000000 33 H 12.853878 4.163838 0.000000 34 H 11.976736 5.220622 3.851950 0.000000 35 H 13.281626 6.131175 7.335216 4.263314 0.000000 36 H 8.630466 6.782813 5.430483 4.504836 5.816722 37 H 6.599094 10.699907 7.239762 6.968604 10.059577 38 H 4.578130 12.493175 9.249162 8.854538 11.435982 39 H 2.671802 14.629263 11.590901 11.031200 13.142522 40 H 2.673658 13.307960 11.377312 10.277514 11.051742 41 H 4.595303 10.888458 8.950511 7.863920 8.928490 42 H 10.894803 4.583977 3.830911 4.534725 6.134164 43 H 10.707807 5.132145 2.762574 4.517160 7.240555 36 37 38 39 40 36 H 0.000000 37 H 5.539621 0.000000 38 H 6.607485 2.217179 0.000000 39 H 8.325505 4.663571 2.452727 0.000000 40 H 6.546481 6.329619 4.960005 4.304148 0.000000 41 H 4.114937 4.798072 4.301067 4.958724 2.480051 42 H 2.672271 7.083935 8.475319 10.388597 8.898621 43 H 3.317860 6.062726 7.674252 9.788840 9.064739 41 42 43 41 H 0.000000 42 H 6.536788 0.000000 43 H 6.697880 1.783301 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169765 0.0584731 0.0553510 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3511172670 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000637 0.001105 -0.001924 Rot= 1.000000 -0.000092 -0.000020 -0.000042 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36918192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2612 2479. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2832 2586. Error on total polarization charges = 0.00861 SCF Done: E(RPBE1PBE) = -1753.09698927 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000143984 -0.000225581 -0.000143517 2 9 0.000159007 0.000106062 0.000166742 3 9 -0.000183399 0.000182482 -0.000103275 4 8 -0.000146687 -0.000428797 0.000208241 5 1 0.000128094 0.000003489 -0.000102931 6 7 -0.000159789 -0.000226492 0.000156769 7 7 -0.000150119 0.000233206 -0.000035511 8 7 0.000001876 -0.000048529 0.000039274 9 7 0.000050894 0.000052350 -0.000220570 10 7 0.000000448 0.000918957 -0.000253431 11 6 0.000130759 -0.000012296 0.000341365 12 6 0.000072187 -0.000085680 -0.000379793 13 6 0.000180051 -0.000025007 -0.000081588 14 6 0.000366507 0.000617603 -0.000330203 15 6 -0.000230983 -0.000599701 -0.000083220 16 6 0.000044290 0.000141781 0.000069670 17 6 -0.000146224 -0.000434251 -0.000130753 18 6 0.000078418 0.000538628 0.000063057 19 6 0.000091768 -0.000463754 -0.000003386 20 6 -0.000131791 0.000678973 0.000060453 21 6 -0.000146537 0.000050714 0.000171727 22 6 -0.000178567 0.000227555 0.000176838 23 6 -0.000106721 0.000152459 0.000159452 24 6 0.000100638 -0.000257729 -0.000102579 25 6 0.000031154 -0.000019326 -0.000000055 26 6 -0.000058113 0.000039318 0.000151629 27 6 0.000001907 -0.000222512 0.000111908 28 6 -0.000010604 0.001194004 -0.000325465 29 6 0.000084328 -0.000157708 -0.000259742 30 6 -0.000046497 0.000277485 0.000080813 31 6 0.000007598 -0.001986329 0.000548498 32 1 -0.000017988 -0.000011664 0.000057466 33 1 0.000018481 0.000020060 -0.000022649 34 1 -0.000007074 -0.000034804 -0.000048042 35 1 0.000004219 -0.000004023 0.000027735 36 1 0.000063528 -0.000054974 0.000030300 37 1 -0.000006575 0.000027811 -0.000008763 38 1 -0.000019467 0.000025202 0.000039741 39 1 0.000005904 -0.000004003 -0.000011636 40 1 0.000009863 0.000009920 -0.000027147 41 1 -0.000001047 -0.000028944 0.000019411 42 1 -0.000007085 -0.000160362 0.000060603 43 1 -0.000020638 -0.000005594 -0.000067434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986329 RMS 0.000288253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002087911 RMS 0.000183333 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= 8.50D-06 DEPred=-2.88D-05 R=-2.95D-01 Trust test=-2.95D-01 RLast= 4.24D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00837 0.01053 0.01150 0.01200 Eigenvalues --- 0.01306 0.01434 0.01564 0.01654 0.01693 Eigenvalues --- 0.01725 0.01795 0.01832 0.01962 0.02043 Eigenvalues --- 0.02078 0.02078 0.02106 0.02124 0.02139 Eigenvalues --- 0.02147 0.02181 0.02181 0.02203 0.02212 Eigenvalues --- 0.02215 0.02220 0.02255 0.02285 0.02296 Eigenvalues --- 0.02327 0.02455 0.02473 0.02524 0.02555 Eigenvalues --- 0.03307 0.04442 0.05384 0.05823 0.07117 Eigenvalues --- 0.07251 0.08149 0.09390 0.11344 0.12840 Eigenvalues --- 0.15653 0.15980 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16014 0.16020 Eigenvalues --- 0.16210 0.17057 0.19932 0.21871 0.22151 Eigenvalues --- 0.22576 0.22981 0.23467 0.23549 0.23655 Eigenvalues --- 0.23721 0.23910 0.24556 0.24893 0.24964 Eigenvalues --- 0.24979 0.24994 0.24999 0.25479 0.25816 Eigenvalues --- 0.26805 0.27760 0.28212 0.28750 0.33241 Eigenvalues --- 0.34334 0.34582 0.34949 0.35072 0.35186 Eigenvalues --- 0.35317 0.35369 0.35385 0.35441 0.35528 Eigenvalues --- 0.35613 0.35792 0.35803 0.35880 0.36488 Eigenvalues --- 0.39885 0.41020 0.41699 0.42446 0.43059 Eigenvalues --- 0.43827 0.44197 0.44274 0.45516 0.45671 Eigenvalues --- 0.46225 0.46714 0.46764 0.46828 0.48216 Eigenvalues --- 0.48735 0.49764 0.51593 0.52089 0.52796 Eigenvalues --- 0.53307 0.54095 0.54465 0.56044 0.57358 Eigenvalues --- 0.59630 0.63407 1.26698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-6.40782526D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55014 0.51421 -0.06435 Iteration 1 RMS(Cart)= 0.00463878 RMS(Int)= 0.00004701 Iteration 2 RMS(Cart)= 0.00004771 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34466 0.00017 -0.00030 0.00070 0.00040 3.34506 R2 3.18678 0.00011 -0.00026 0.00062 0.00037 3.18715 R3 2.54154 -0.00025 0.00027 -0.00061 -0.00034 2.54119 R4 2.58640 -0.00009 -0.00037 0.00038 0.00001 2.58641 R5 1.82643 -0.00012 -0.00031 0.00045 0.00013 1.82656 R6 2.65741 0.00042 -0.00032 0.00083 0.00051 2.65792 R7 2.56695 0.00010 0.00009 -0.00008 0.00001 2.56696 R8 2.49370 -0.00035 -0.00005 -0.00012 -0.00017 2.49354 R9 2.55176 -0.00009 -0.00031 0.00045 0.00014 2.55190 R10 2.49424 -0.00009 0.00000 -0.00006 -0.00005 2.49419 R11 2.54400 0.00017 -0.00006 0.00021 0.00015 2.54416 R12 2.72150 -0.00014 0.00022 -0.00047 -0.00025 2.72125 R13 2.53297 -0.00021 0.00003 -0.00020 -0.00017 2.53280 R14 2.53060 0.00006 0.00033 -0.00041 -0.00007 2.53052 R15 2.19570 0.00006 0.00006 -0.00007 -0.00002 2.19568 R16 2.04415 -0.00006 -0.00012 0.00014 0.00002 2.04416 R17 2.04158 -0.00003 -0.00011 0.00015 0.00004 2.04162 R18 2.92428 -0.00001 0.00005 -0.00011 -0.00007 2.92422 R19 2.05623 -0.00015 -0.00007 0.00002 -0.00006 2.05617 R20 2.06546 -0.00005 -0.00009 0.00011 0.00002 2.06547 R21 2.95748 0.00023 0.00096 -0.00107 -0.00011 2.95737 R22 2.78881 0.00015 -0.00033 0.00062 0.00029 2.78910 R23 2.64221 -0.00005 -0.00006 0.00006 -0.00001 2.64220 R24 2.63559 0.00066 0.00006 0.00040 0.00045 2.63604 R25 2.62050 -0.00003 -0.00008 0.00011 0.00003 2.62054 R26 2.04753 0.00004 -0.00011 0.00020 0.00010 2.04763 R27 2.63904 0.00026 0.00004 0.00014 0.00018 2.63922 R28 2.60925 -0.00028 0.00015 -0.00052 -0.00037 2.60888 R29 2.05912 -0.00002 -0.00003 0.00002 -0.00001 2.05911 R30 2.58404 -0.00029 0.00012 -0.00040 -0.00028 2.58376 R31 2.61418 -0.00006 0.00038 -0.00057 -0.00019 2.61398 R32 2.05090 -0.00005 -0.00002 -0.00006 -0.00007 2.05083 R33 2.64886 -0.00014 -0.00005 -0.00011 -0.00016 2.64870 R34 2.04401 -0.00003 -0.00002 0.00001 -0.00001 2.04400 R35 2.77930 0.00008 0.00005 -0.00001 0.00004 2.77934 R36 2.64720 0.00010 0.00010 -0.00009 0.00001 2.64722 R37 2.64807 0.00013 -0.00008 0.00021 0.00013 2.64820 R38 2.61847 -0.00016 0.00010 -0.00026 -0.00016 2.61831 R39 2.04986 -0.00003 -0.00012 0.00017 0.00005 2.04991 R40 2.64697 0.00005 -0.00005 0.00012 0.00007 2.64703 R41 2.04926 -0.00001 -0.00008 0.00012 0.00004 2.04930 R42 2.64805 0.00013 0.00004 0.00001 0.00006 2.64810 R43 2.70212 -0.00010 -0.00003 -0.00003 -0.00006 2.70206 R44 2.61715 -0.00014 0.00007 -0.00020 -0.00012 2.61703 R45 2.04952 0.00000 -0.00009 0.00014 0.00006 2.04957 R46 2.04891 -0.00003 -0.00003 0.00002 -0.00001 2.04890 A1 1.55501 -0.00011 0.00035 -0.00066 -0.00032 1.55469 A2 1.90420 0.00005 0.00058 -0.00088 -0.00030 1.90390 A3 1.78740 -0.00012 -0.00088 0.00118 0.00030 1.78771 A4 1.78577 -0.00024 -0.00098 0.00123 0.00025 1.78601 A5 1.91583 0.00011 0.00056 -0.00073 -0.00017 1.91565 A6 2.11226 -0.00016 -0.00020 0.00008 -0.00012 2.11214 A7 2.25432 0.00005 -0.00036 0.00066 0.00029 2.25461 A8 1.95788 -0.00006 0.00027 -0.00048 -0.00022 1.95766 A9 2.01044 0.00023 0.00112 -0.00142 -0.00030 2.01014 A10 2.15139 -0.00010 -0.00053 0.00069 0.00016 2.15155 A11 2.12132 -0.00013 -0.00058 0.00072 0.00014 2.12146 A12 1.92532 0.00002 0.00019 -0.00026 -0.00007 1.92525 A13 2.21641 -0.00002 -0.00008 0.00008 0.00001 2.21642 A14 2.14146 0.00000 -0.00011 0.00018 0.00007 2.14152 A15 1.95697 -0.00016 0.00006 -0.00025 -0.00019 1.95678 A16 1.87745 0.00009 -0.00019 0.00055 0.00036 1.87782 A17 1.90973 0.00001 0.00003 -0.00017 -0.00015 1.90958 A18 1.92093 0.00006 0.00008 0.00003 0.00011 1.92104 A19 1.88423 0.00003 0.00030 -0.00054 -0.00024 1.88399 A20 1.91451 -0.00003 -0.00029 0.00040 0.00011 1.91462 A21 1.83869 -0.00024 -0.00011 -0.00037 -0.00048 1.83821 A22 1.95313 -0.00001 -0.00020 -0.00010 -0.00030 1.95283 A23 1.95931 0.00001 0.00106 -0.00216 -0.00110 1.95821 A24 1.93022 0.00032 -0.00045 0.00139 0.00094 1.93116 A25 1.94188 0.00010 -0.00053 0.00128 0.00075 1.94262 A26 1.84284 -0.00016 0.00021 0.00003 0.00024 1.84307 A27 2.09284 -0.00020 -0.00068 0.00054 -0.00014 2.09271 A28 2.12412 0.00035 0.00064 -0.00037 0.00027 2.12438 A29 2.06469 -0.00015 0.00006 -0.00018 -0.00012 2.06457 A30 2.07577 0.00009 0.00023 -0.00010 0.00012 2.07589 A31 2.13656 -0.00001 -0.00038 0.00046 0.00008 2.13664 A32 2.06910 -0.00009 0.00025 -0.00050 -0.00025 2.06884 A33 2.06564 -0.00003 -0.00009 0.00013 0.00005 2.06569 A34 2.08991 0.00004 0.00024 -0.00030 -0.00006 2.08985 A35 2.12613 -0.00001 -0.00021 0.00026 0.00005 2.12618 A36 2.06866 -0.00009 -0.00003 -0.00029 -0.00032 2.06834 A37 2.06644 0.00005 -0.00005 0.00027 0.00022 2.06666 A38 2.14632 0.00004 0.00007 0.00003 0.00010 2.14642 A39 2.09296 0.00027 0.00018 0.00042 0.00061 2.09357 A40 2.05294 0.00039 0.00045 0.00000 0.00045 2.05339 A41 2.09610 -0.00027 -0.00018 -0.00001 -0.00019 2.09591 A42 2.13345 -0.00011 -0.00029 0.00002 -0.00028 2.13318 A43 2.22957 -0.00006 0.00111 -0.00184 -0.00072 2.22884 A44 2.04254 0.00005 -0.00044 0.00087 0.00042 2.04297 A45 2.01103 0.00001 -0.00066 0.00096 0.00030 2.01132 A46 1.96681 0.00009 -0.00034 0.00062 0.00028 1.96709 A47 2.19032 -0.00007 0.00062 -0.00104 -0.00042 2.18990 A48 2.12481 -0.00003 -0.00029 0.00041 0.00012 2.12493 A49 1.94769 0.00002 -0.00005 0.00010 0.00005 1.94773 A50 2.10016 0.00000 -0.00019 0.00031 0.00011 2.10028 A51 2.23529 -0.00002 0.00024 -0.00040 -0.00015 2.23514 A52 1.99734 0.00006 -0.00023 0.00044 0.00022 1.99755 A53 2.09735 -0.00002 0.00016 -0.00032 -0.00016 2.09719 A54 2.18845 -0.00005 0.00007 -0.00013 -0.00007 2.18838 A55 2.12270 -0.00005 -0.00012 0.00014 0.00002 2.12272 A56 2.08025 0.00004 0.00004 -0.00002 0.00002 2.08027 A57 2.08024 0.00001 0.00007 -0.00012 -0.00004 2.08019 A58 2.10519 0.00006 -0.00000 0.00009 0.00009 2.10527 A59 2.10782 0.00001 0.00008 -0.00011 -0.00003 2.10779 A60 2.07016 -0.00007 -0.00008 0.00002 -0.00006 2.07010 A61 2.08958 -0.00007 -0.00016 0.00016 -0.00000 2.08958 A62 2.10013 0.00002 -0.00002 0.00006 0.00004 2.10017 A63 2.09347 0.00005 0.00017 -0.00021 -0.00004 2.09343 A64 2.09644 0.00004 0.00021 -0.00030 -0.00009 2.09635 A65 2.09271 -0.00047 -0.00031 -0.00006 -0.00036 2.09234 A66 2.09404 0.00042 0.00009 0.00036 0.00045 2.09449 A67 2.08901 0.00003 -0.00012 0.00024 0.00012 2.08913 A68 2.09317 0.00002 0.00019 -0.00027 -0.00008 2.09309 A69 2.10100 -0.00004 -0.00007 0.00003 -0.00004 2.10096 A70 2.10591 -0.00007 -0.00001 -0.00006 -0.00007 2.10584 A71 2.07806 0.00002 0.00016 -0.00025 -0.00009 2.07797 A72 2.09922 0.00004 -0.00015 0.00031 0.00016 2.09938 A73 3.11725 0.00209 0.01591 0.01073 0.02664 3.14389 A74 3.14060 0.00005 0.00068 -0.00019 0.00049 3.14109 D1 -0.00634 0.00005 -0.00100 0.00227 0.00127 -0.00506 D2 3.08211 0.00001 -0.00117 0.00201 0.00084 3.08295 D3 0.00067 -0.00005 0.00086 -0.00211 -0.00125 -0.00058 D4 3.13301 -0.00002 0.00043 -0.00097 -0.00053 3.13248 D5 -2.88148 -0.00002 -0.00111 0.00267 0.00155 -2.87993 D6 -0.78303 0.00021 -0.00184 0.00407 0.00222 -0.78080 D7 1.28561 0.00000 -0.00099 0.00256 0.00157 1.28718 D8 0.00365 -0.00008 -0.00159 0.00145 -0.00014 0.00352 D9 3.13672 0.00001 0.00046 -0.00061 -0.00016 3.13656 D10 -0.00585 0.00004 0.00064 -0.00049 0.00015 -0.00571 D11 3.13621 0.00004 0.00091 -0.00100 -0.00009 3.13612 D12 -0.00375 -0.00005 -0.00131 0.00134 0.00003 -0.00372 D13 -3.10659 -0.00004 -0.00107 0.00123 0.00015 -3.10644 D14 0.00002 0.00009 0.00182 -0.00175 0.00007 0.00009 D15 -3.13321 -0.00000 -0.00019 0.00028 0.00009 -3.13312 D16 0.00639 0.00001 0.00043 -0.00055 -0.00012 0.00627 D17 -3.13565 0.00001 0.00017 -0.00006 0.00011 -3.13555 D18 3.10515 -0.00001 0.00018 -0.00045 -0.00027 3.10488 D19 -0.03689 -0.00000 -0.00008 0.00004 -0.00004 -0.03693 D20 1.78215 0.00003 -0.00031 0.00072 0.00041 1.78256 D21 -0.33217 -0.00000 -0.00032 0.00047 0.00014 -0.33202 D22 -2.41096 -0.00002 0.00012 -0.00023 -0.00011 -2.41107 D23 -1.31240 0.00005 -0.00005 0.00062 0.00057 -1.31183 D24 2.85646 0.00001 -0.00006 0.00037 0.00031 2.85677 D25 0.77767 -0.00001 0.00038 -0.00033 0.00005 0.77772 D26 0.01045 -0.00003 0.00086 -0.00178 -0.00093 0.00952 D27 -3.08027 0.00001 0.00099 -0.00148 -0.00049 -3.08076 D28 -0.01012 -0.00001 -0.00020 0.00015 -0.00004 -0.01016 D29 -3.14109 0.00001 -0.00033 0.00063 0.00030 -3.14079 D30 1.14270 0.00000 0.00222 -0.00217 0.00005 1.14275 D31 -0.97078 -0.00001 0.00278 -0.00259 0.00019 -0.97059 D32 -3.01306 -0.00007 0.00313 -0.00429 -0.00116 -3.01422 D33 -3.05139 0.00005 0.00208 -0.00162 0.00046 -3.05093 D34 1.11830 0.00004 0.00264 -0.00203 0.00060 1.11891 D35 -0.92397 -0.00002 0.00299 -0.00374 -0.00075 -0.92472 D36 -0.96220 0.00007 0.00196 -0.00145 0.00051 -0.96169 D37 -3.07569 0.00005 0.00251 -0.00186 0.00065 -3.07504 D38 1.16522 -0.00001 0.00287 -0.00357 -0.00070 1.16452 D39 -0.04016 -0.00008 0.00138 -0.00582 -0.00444 -0.04459 D40 -3.12124 -0.00012 0.00096 -0.00548 -0.00452 -3.12576 D41 2.00400 -0.00018 0.00082 -0.00545 -0.00462 1.99937 D42 -1.07709 -0.00022 0.00040 -0.00511 -0.00471 -1.08180 D43 -2.17672 0.00002 0.00006 -0.00313 -0.00307 -2.17978 D44 1.02538 -0.00002 -0.00036 -0.00279 -0.00315 1.02223 D45 0.10086 -0.00005 0.00190 -0.00312 -0.00122 0.09964 D46 -3.02939 -0.00007 0.00128 -0.00257 -0.00129 -3.03069 D47 -1.95490 0.00017 0.00171 -0.00210 -0.00039 -1.95529 D48 1.19803 0.00016 0.00108 -0.00155 -0.00047 1.19757 D49 2.23346 -0.00016 0.00242 -0.00450 -0.00208 2.23138 D50 -0.89680 -0.00018 0.00179 -0.00395 -0.00215 -0.89895 D51 -3.10588 -0.00002 -0.00039 0.00044 0.00005 -3.10583 D52 -0.02892 -0.00004 0.00126 -0.00225 -0.00099 -0.02991 D53 -0.02275 0.00004 0.00004 0.00011 0.00014 -0.02260 D54 3.05421 0.00002 0.00169 -0.00258 -0.00090 3.05331 D55 0.05629 -0.00003 0.00151 -0.00162 -0.00011 0.05618 D56 -3.12514 -0.00002 0.00072 -0.00126 -0.00053 -3.12567 D57 -3.02573 -0.00006 0.00112 -0.00131 -0.00019 -3.02593 D58 0.07602 -0.00005 0.00033 -0.00095 -0.00061 0.07540 D59 3.13992 -0.00001 0.00053 -0.00087 -0.00034 3.13957 D60 -0.06079 -0.00000 -0.00059 0.00097 0.00038 -0.06042 D61 0.06044 0.00001 -0.00104 0.00168 0.00064 0.06108 D62 -3.14027 0.00002 -0.00215 0.00351 0.00136 -3.13891 D63 -3.10889 -0.00001 -0.00039 0.00066 0.00027 -3.10862 D64 0.09460 0.00001 -0.00023 0.00058 0.00034 0.09494 D65 0.09262 -0.00002 0.00075 -0.00122 -0.00047 0.09215 D66 -2.98707 0.00000 0.00091 -0.00130 -0.00039 -2.98746 D67 -0.03938 0.00001 -0.00037 0.00039 0.00001 -0.03937 D68 3.03730 -0.00001 -0.00054 0.00048 -0.00006 3.03724 D69 3.05625 0.00006 -0.00096 0.00108 0.00012 3.05637 D70 -0.04454 0.00003 -0.00016 0.00070 0.00053 -0.04401 D71 0.08252 0.00002 0.00078 -0.00100 -0.00022 0.08230 D72 -3.11674 -0.00002 0.00060 -0.00129 -0.00069 -3.11742 D73 -3.07024 0.00004 0.00140 -0.00154 -0.00014 -3.07038 D74 0.01369 0.00000 0.00122 -0.00183 -0.00061 0.01308 D75 0.00519 0.00004 -0.00058 0.00162 0.00104 0.00622 D76 3.13552 0.00003 -0.00044 0.00111 0.00067 3.13618 D77 -3.12626 0.00001 -0.00011 0.00036 0.00024 -3.12602 D78 0.00407 -0.00001 0.00003 -0.00015 -0.00012 0.00394 D79 -3.05921 -0.00003 0.00103 -0.00220 -0.00117 -3.06038 D80 0.08182 -0.00003 0.00092 -0.00192 -0.00101 0.08081 D81 0.09424 -0.00002 0.00089 -0.00167 -0.00078 0.09346 D82 -3.04791 -0.00001 0.00077 -0.00139 -0.00062 -3.04853 D83 -3.13885 0.00000 -0.00008 0.00019 0.00011 -3.13875 D84 0.00975 -0.00000 -0.00009 0.00015 0.00007 0.00982 D85 0.00330 -0.00000 0.00003 -0.00009 -0.00006 0.00325 D86 -3.13128 -0.00001 0.00003 -0.00013 -0.00010 -3.13137 D87 3.13915 -0.00000 0.00009 -0.00019 -0.00010 3.13905 D88 -0.00121 -0.00000 0.00016 -0.00031 -0.00015 -0.00136 D89 -0.00300 0.00000 -0.00002 0.00008 0.00007 -0.00293 D90 3.13984 0.00000 0.00005 -0.00004 0.00001 3.13984 D91 -0.00126 0.00000 -0.00002 0.00004 0.00003 -0.00123 D92 -3.14044 -0.00000 -0.00003 0.00002 -0.00001 -3.14045 D93 3.13347 0.00001 -0.00001 0.00008 0.00007 3.13354 D94 -0.00572 0.00000 -0.00002 0.00005 0.00003 -0.00568 D95 -0.00114 -0.00000 -0.00001 0.00001 -0.00000 -0.00114 D96 3.14155 -0.00001 0.00001 -0.00008 -0.00008 3.14147 D97 3.13806 0.00000 -0.00000 0.00003 0.00003 3.13809 D98 -0.00244 -0.00000 0.00001 -0.00006 -0.00004 -0.00249 D99 0.00144 0.00000 0.00002 -0.00001 0.00001 0.00145 D100 -3.14098 -0.00000 -0.00000 -0.00001 -0.00001 -3.14099 D101 -3.14124 0.00001 0.00001 0.00008 0.00009 -3.14116 D102 -0.00048 0.00000 -0.00002 0.00009 0.00007 -0.00041 D103 0.00065 -0.00000 -0.00001 -0.00003 -0.00004 0.00060 D104 3.14098 -0.00000 -0.00008 0.00009 0.00002 3.14100 D105 -3.14012 -0.00000 0.00002 -0.00004 -0.00002 -3.14014 D106 0.00022 0.00000 -0.00005 0.00009 0.00003 0.00026 Item Value Threshold Converged? Maximum Force 0.002088 0.000002 NO RMS Force 0.000183 0.000001 NO Maximum Displacement 0.041223 0.000006 NO RMS Displacement 0.004641 0.000004 NO Predicted change in Energy=-3.197113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189959 5.353150 7.720781 2 9 0 -0.346652 7.426692 1.477322 3 9 0 2.973208 10.153732 4.812640 4 8 0 2.732544 5.926438 5.045618 5 1 0 1.785026 5.741199 4.999122 6 7 0 5.148144 6.085521 1.619269 7 7 0 4.906550 8.146222 2.517907 8 7 0 4.747803 7.194250 3.462441 9 7 0 1.887491 7.722594 8.748198 10 7 0 -0.109745 9.157460 15.939223 11 6 0 5.143932 7.431220 1.434176 12 6 0 4.890385 5.975412 2.908679 13 6 0 4.422680 7.543849 4.821022 14 6 0 2.925356 7.316558 5.138666 15 6 0 2.021961 8.099765 4.128913 16 6 0 1.198926 7.399437 3.241725 17 6 0 0.438955 8.112176 2.326595 18 6 0 0.419439 9.508601 2.314522 19 6 0 1.265007 10.186800 3.169507 20 6 0 2.062641 9.490935 4.034939 21 6 0 2.574873 7.840009 6.473404 22 6 0 2.209569 7.118754 7.595790 23 6 0 1.751402 5.500071 9.342689 24 6 0 1.637885 6.843260 9.726790 25 6 0 1.265755 7.316842 11.068577 26 6 0 1.091786 6.429603 12.138582 27 6 0 0.737748 6.898126 13.393530 28 6 0 0.553286 8.271923 13.595401 29 6 0 0.727572 9.168334 12.532501 30 6 0 1.081121 8.689488 11.282070 31 6 0 0.187752 8.759115 14.889061 32 1 0 5.328070 7.899152 0.476439 33 1 0 4.798663 5.061518 3.477539 34 1 0 1.176507 6.316855 3.201565 35 1 0 -0.303889 10.011453 1.673243 36 1 0 2.592402 8.917563 6.601225 37 1 0 1.586874 4.617685 9.946231 38 1 0 1.237395 5.363062 12.004389 39 1 0 0.605344 6.207145 14.218778 40 1 0 0.584517 10.231497 12.692340 41 1 0 1.217905 9.374499 10.452847 42 1 0 4.679181 8.591921 4.961258 43 1 0 5.009675 6.926109 5.505483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.050869 0.000000 3 F 5.667129 5.438985 0.000000 4 O 2.789186 4.946205 4.240544 0.000000 5 H 2.778846 4.448372 4.573511 0.966575 0.000000 6 N 6.820240 5.657886 5.610553 4.195270 4.780431 7 N 6.500078 5.403395 3.610223 4.005380 4.656660 8 N 5.297705 5.472495 3.705504 2.859207 3.640164 9 N 2.600257 7.612134 4.751614 4.201117 4.241697 10 N 9.343672 14.567027 11.588702 11.712760 11.616661 11 C 7.250223 5.490756 4.851611 4.595832 5.181434 12 C 5.553003 5.619747 4.975842 3.037299 3.750742 13 C 4.265303 5.825855 2.985386 2.350111 3.199764 14 C 3.326124 4.911579 2.856245 1.406509 1.949765 15 C 4.524780 3.618603 2.364558 2.463458 2.525121 16 C 5.023085 2.345777 3.633454 2.788502 2.486305 17 C 6.306781 1.344742 4.095217 4.175056 3.817832 18 C 7.044867 2.371106 3.630223 5.063717 4.823404 19 C 6.703269 3.616508 2.370428 4.880998 4.835420 20 C 5.542825 4.075193 1.368667 3.765087 3.881655 21 C 2.808661 5.802324 2.875782 2.392736 2.683723 22 C 1.770132 6.638128 4.188097 2.863302 2.969947 23 C 1.686566 8.365267 6.608382 4.428233 4.350385 24 C 2.559157 8.504851 6.073811 4.894100 4.856649 25 C 3.989733 9.726463 7.078141 6.353009 6.292104 26 C 4.677787 10.803969 8.430795 7.297629 7.205995 27 C 6.056067 11.977116 9.446053 8.637767 8.538229 28 C 6.760850 12.180810 9.302372 9.129581 9.045317 29 C 6.312436 11.242965 8.100009 8.401382 8.343577 30 C 5.004343 9.988306 6.897646 7.018188 6.975910 31 C 8.184965 13.488353 10.546942 10.554307 10.462791 32 H 8.295201 5.781649 5.425048 5.612999 6.137148 33 H 4.989538 6.005762 5.571842 2.734192 3.443717 34 H 4.730658 2.554362 4.532694 2.444220 1.983151 35 H 8.030677 2.592528 4.540420 6.105750 5.801733 36 H 3.757713 6.092217 2.207297 3.374371 3.647997 37 H 2.420174 9.129702 7.676164 5.200134 5.076951 38 H 4.388254 10.843750 8.813899 7.139843 7.036807 39 H 6.742720 12.835041 10.471760 9.420755 9.306493 40 H 7.147875 11.597872 8.234170 9.034374 8.988304 41 H 4.957854 9.316750 5.958206 6.589490 6.577660 42 H 4.929587 6.225317 2.317690 3.301714 4.062535 43 H 3.915680 6.720633 3.878760 2.529060 3.472575 6 7 8 9 10 6 N 0.000000 7 N 2.261064 0.000000 8 N 2.187884 1.350406 0.000000 9 N 8.008338 6.936188 6.033221 0.000000 10 N 15.560954 14.363758 13.532186 7.599910 0.000000 11 C 1.358376 1.319868 2.080127 8.011505 15.523447 12 C 1.319522 2.205761 1.346310 6.794851 14.315091 13 C 3.592247 2.429264 1.440024 4.677803 12.114496 14 C 4.340782 3.388488 2.479113 3.777665 11.368940 15 C 4.486481 3.304293 2.948620 4.636608 12.047669 16 C 4.467109 3.850725 3.561650 5.558759 12.885253 17 C 5.175336 4.471819 4.549605 6.594469 13.663724 18 C 5.878903 4.693784 5.040701 6.836460 13.639495 19 C 5.856832 4.224852 4.601199 6.130383 12.884686 20 C 5.191593 3.492486 3.579471 5.037114 12.105472 21 C 5.767372 4.601787 3.768890 2.379279 9.926963 22 C 6.739555 5.840745 4.851073 1.340298 8.896539 23 C 8.457649 7.970867 6.813662 2.304679 7.768824 24 C 8.867242 8.021837 7.002632 1.339094 6.855951 25 C 10.289728 9.330445 8.366181 2.436257 5.385450 26 C 11.279555 10.490786 9.445981 3.714791 4.830089 27 C 12.599410 11.713916 10.714232 4.856003 3.507619 28 C 13.012333 11.902839 11.019630 5.057395 2.591773 29 C 12.171435 10.899572 10.115595 4.213850 3.508130 30 C 10.802362 9.578078 8.765095 2.829421 4.829725 31 C 14.416690 13.254740 12.402037 6.455516 1.161906 32 H 2.151208 2.099122 3.122467 8.960511 16.439309 33 H 2.150322 3.232326 2.133392 6.583015 14.005812 34 H 4.281480 4.210368 3.686738 5.765998 13.113787 35 H 6.718669 5.598323 6.054540 7.752162 14.292837 36 H 6.274724 4.756441 4.179417 2.556237 9.724061 37 H 9.174719 8.868529 7.659614 3.341573 7.707401 38 H 11.120549 10.545237 9.414940 4.073425 5.629846 39 H 13.394007 12.616290 11.568627 5.819598 3.489361 40 H 12.673938 11.249330 10.571133 4.852689 3.489671 41 H 10.212553 8.836177 8.128926 2.466367 5.648902 42 H 4.203672 2.494055 2.050524 4.784368 11.990386 43 H 3.978494 3.228764 2.077137 4.571392 11.834286 11 12 13 14 15 11 C 0.000000 12 C 2.087540 0.000000 13 C 3.464623 2.517102 0.000000 14 C 4.319545 3.260806 1.547429 0.000000 15 C 4.177949 3.772228 2.559592 1.564972 0.000000 16 C 4.339506 3.970597 3.592719 2.566285 1.398194 17 C 4.837036 4.971902 4.734472 3.837048 2.398835 18 C 5.235585 5.729381 5.115538 4.365829 2.800876 19 C 5.064647 5.563020 4.436619 3.856506 2.418503 20 C 4.527775 4.650108 3.158932 2.586582 1.394934 21 C 5.671066 4.641723 2.496491 1.475929 2.422772 22 C 6.831809 5.519332 3.574620 2.566893 3.607883 23 C 8.819477 7.174654 5.635444 4.727749 5.832244 24 C 9.022500 7.603852 5.684406 4.788787 5.750004 25 C 10.386290 9.028916 7.003545 6.157769 7.024511 26 C 11.489448 9.991334 8.116839 7.290233 8.234650 27 C 12.756363 11.314942 9.353265 8.550058 9.430073 28 C 13.025982 11.759695 9.617277 8.834920 9.581286 29 C 12.070403 10.960918 8.704004 7.932726 8.569573 30 C 10.727100 9.591162 7.363670 6.559539 7.238826 31 C 14.400033 13.167890 10.989854 10.229646 10.935257 32 H 1.081724 3.131794 4.452120 5.277197 4.930636 33 H 3.148020 1.080378 2.847504 3.369543 4.167170 34 H 4.483964 3.741024 3.829595 2.794680 2.180259 35 H 6.032703 6.693012 6.191771 5.449737 3.885156 36 H 5.951295 5.250893 2.899332 2.193890 2.665807 37 H 9.644880 7.892005 6.547671 5.673458 6.793774 38 H 11.457212 9.820960 8.154915 7.335088 8.374259 39 H 13.621423 12.096844 10.231160 9.437250 10.363117 40 H 12.464994 11.505425 9.160381 8.428190 8.941075 41 H 10.026287 9.052921 6.733447 5.949036 6.501046 42 H 3.742129 3.332239 1.088078 2.175759 2.827691 43 H 4.104717 2.767932 1.093002 2.152066 3.492685 16 17 18 19 20 16 C 0.000000 17 C 1.386728 0.000000 18 C 2.432257 1.396613 0.000000 19 C 2.789081 2.386824 1.380557 0.000000 20 C 2.397824 2.730526 2.379130 1.367268 0.000000 21 C 3.539927 4.672498 4.972564 4.258980 2.988988 22 C 4.478624 5.646803 6.066937 5.467823 4.281179 23 C 6.413625 7.600736 8.199852 7.765964 6.648013 24 C 6.523656 7.603319 7.970594 7.369956 6.291881 25 C 7.827573 8.816938 9.063859 8.404283 7.404983 26 C 8.950203 9.976589 10.317191 9.725782 8.716843 27 C 10.174633 11.137336 11.386849 10.752862 9.801083 28 C 10.410413 11.270518 11.349252 10.624150 9.755336 29 C 9.469409 10.264467 10.228286 9.433545 8.607848 30 C 8.144032 8.997010 9.029157 8.251632 7.357078 31 C 11.769946 12.581621 12.598985 11.855240 11.039145 32 H 4.994632 5.231816 5.483022 5.384647 5.085245 33 H 4.298788 5.444101 6.348760 6.232986 5.236052 34 H 1.083558 2.129021 3.398122 3.871089 3.399195 35 H 3.397236 2.141480 1.089634 2.175083 3.383639 36 H 3.941158 4.853704 4.842201 3.892252 2.682392 37 H 7.269047 8.460971 9.139307 8.777393 7.675825 38 H 8.996255 10.092316 10.571096 10.066000 9.012908 39 H 11.057558 12.044951 12.354978 11.762618 10.798961 40 H 9.884948 10.581180 10.404275 9.547220 8.813846 41 H 7.476731 8.260520 8.178500 7.328649 6.474309 42 H 4.060910 5.015089 5.098129 4.172601 2.917632 43 H 4.457628 5.692413 6.158065 5.487388 4.174427 21 22 23 24 25 21 C 0.000000 22 C 1.383259 0.000000 23 C 3.792916 2.425223 0.000000 24 C 3.529302 2.223483 1.401634 0.000000 25 C 4.806569 3.604201 2.552488 1.470766 0.000000 26 C 6.023540 4.728776 3.019294 2.507205 1.400846 27 C 7.221518 5.985709 4.403562 3.776008 2.420645 28 C 7.415943 6.329960 5.215765 4.264221 2.793677 29 C 6.472220 5.546910 4.967825 3.755883 2.420896 30 C 5.106483 4.162842 3.792473 2.477385 1.401366 31 C 8.795816 7.744050 6.620317 5.694069 4.223546 32 H 6.599029 7.811481 9.856903 10.015057 11.359352 33 H 4.651931 5.281631 6.624056 7.226220 8.671319 34 H 3.870446 4.584700 6.221820 6.562662 7.930814 35 H 6.003664 7.054200 9.132206 8.869473 9.899344 36 H 1.085251 2.090798 4.461184 3.870787 4.927427 37 H 4.839425 3.488218 1.081636 2.236949 2.940786 38 H 6.206119 4.843895 2.714336 2.745694 2.166519 39 H 8.156966 6.875211 5.058620 4.652820 3.404605 40 H 6.953840 6.189085 5.913389 4.624308 3.405276 41 H 4.475711 3.772871 4.065497 2.666592 2.148340 42 H 2.698160 3.899995 6.109694 5.917566 7.111726 43 H 2.774950 3.499585 5.232025 5.403264 6.716965 26 27 28 29 30 26 C 0.000000 27 C 1.385551 0.000000 28 C 2.409658 1.400749 0.000000 29 C 2.790784 2.428028 1.401315 0.000000 30 C 2.416777 2.790188 2.409247 1.384872 0.000000 31 C 3.716052 2.449977 1.429869 2.451987 3.716630 32 H 12.494449 13.744975 13.965840 12.966266 11.637133 33 H 9.519782 10.871570 11.432456 10.743931 9.375125 34 H 8.938129 10.217952 10.594457 9.767233 8.422175 35 H 11.149030 12.171398 12.078848 10.940669 9.797724 36 H 6.253329 7.324840 7.313915 6.222581 4.924053 37 H 2.886964 4.219632 5.266707 5.304300 4.315070 38 H 1.084766 2.129737 3.385380 3.875425 3.407532 39 H 2.147866 1.084444 2.157456 3.409854 3.874615 40 H 3.875355 3.409767 2.157875 1.084587 2.147853 41 H 3.395589 3.874351 3.396033 2.146600 1.084233 42 H 8.310174 9.460816 9.574645 8.559859 7.273803 43 H 7.719739 8.970587 9.333670 8.528949 7.204998 31 32 33 34 35 31 C 0.000000 32 H 15.325993 0.000000 33 H 12.851286 4.164017 0.000000 34 H 11.980811 5.212049 3.843442 0.000000 35 H 13.284122 6.132953 7.334396 4.263495 0.000000 36 H 8.631088 6.784839 5.430845 4.508451 5.819802 37 H 6.598526 10.697735 7.235782 6.967503 10.055349 38 H 4.577800 12.492358 9.245579 8.854555 11.433096 39 H 2.671369 14.629385 11.587519 11.032553 13.141153 40 H 2.674119 13.310498 11.375423 10.283466 11.057042 41 H 4.595640 10.890308 8.948662 7.869688 8.933253 42 H 10.897805 4.584167 3.831376 4.532237 6.136538 43 H 10.708052 5.132199 2.762930 4.513580 7.241503 36 37 38 39 40 36 H 0.000000 37 H 5.539775 0.000000 38 H 6.607928 2.216695 0.000000 39 H 8.325976 4.663094 2.452648 0.000000 40 H 6.546733 6.329354 4.959958 4.304167 0.000000 41 H 4.114976 4.797924 4.301080 4.958790 2.480112 42 H 2.673982 7.085680 8.478037 10.391582 8.900792 43 H 3.318094 6.063384 7.675220 9.789614 9.064134 41 42 43 41 H 0.000000 42 H 6.538379 0.000000 43 H 6.696905 1.783350 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169676 0.0584874 0.0553632 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4348541072 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.003414 -0.002580 0.002485 Rot= 1.000000 0.000088 -0.000007 -0.000136 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= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2900 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2339 1461. Error on total polarization charges = 0.00861 SCF Done: E(RPBE1PBE) = -1753.09701840 A.U. after 10 cycles NFock= 10 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 0.000001871 -0.000136658 0.000038479 2 9 0.000072303 0.000026263 0.000101579 3 9 -0.000088862 0.000066008 -0.000132653 4 8 -0.000205484 -0.000356230 0.000081050 5 1 0.000171403 0.000000757 -0.000134474 6 7 -0.000108630 -0.000294672 0.000033182 7 7 -0.000169984 0.000308198 0.000028227 8 7 0.000063516 0.000005083 -0.000170242 9 7 -0.000001377 0.000028491 -0.000229666 10 7 -0.000003091 -0.000079537 0.000098500 11 6 0.000101104 -0.000077237 0.000462511 12 6 0.000036308 -0.000033699 -0.000311902 13 6 0.000067268 -0.000014723 -0.000020962 14 6 0.000205652 0.000455086 -0.000151109 15 6 -0.000151689 -0.000355025 -0.000066783 16 6 0.000045087 0.000102244 0.000012640 17 6 -0.000060233 -0.000292796 -0.000129367 18 6 0.000029640 0.000371287 0.000034802 19 6 0.000073018 -0.000270048 0.000037436 20 6 -0.000054630 0.000449065 0.000081295 21 6 -0.000031650 0.000030463 0.000075472 22 6 -0.000027261 0.000155460 0.000111736 23 6 0.000003569 0.000093186 0.000095462 24 6 0.000015396 -0.000214349 0.000011068 25 6 0.000010369 -0.000024994 0.000026505 26 6 -0.000016761 -0.000078165 0.000065623 27 6 0.000018836 -0.000111989 -0.000010259 28 6 -0.000008725 -0.000075229 0.000107978 29 6 0.000014438 0.000088557 -0.000077385 30 6 -0.000026190 0.000138058 0.000095554 31 6 0.000021509 0.000157104 -0.000237902 32 1 -0.000024367 -0.000018725 0.000067579 33 1 0.000023555 0.000037805 -0.000029492 34 1 -0.000006577 -0.000007280 0.000003118 35 1 -0.000003254 -0.000014831 0.000024218 36 1 0.000032487 -0.000041756 0.000015645 37 1 0.000003824 0.000019679 -0.000012598 38 1 -0.000015457 0.000041336 0.000021607 39 1 0.000010166 -0.000005415 -0.000031750 40 1 0.000008859 -0.000008207 -0.000018879 41 1 -0.000010692 -0.000005965 0.000037448 42 1 0.000000185 -0.000088876 0.000044965 43 1 -0.000015450 0.000032276 -0.000048257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462511 RMS 0.000131632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384055 RMS 0.000088170 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= -2.91D-05 DEPred=-3.20D-05 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 2.1213D-01 8.8244D-02 Trust test= 9.11D-01 RLast= 2.94D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00866 0.01032 0.01154 0.01199 Eigenvalues --- 0.01308 0.01464 0.01568 0.01662 0.01694 Eigenvalues --- 0.01722 0.01795 0.01835 0.01975 0.02044 Eigenvalues --- 0.02077 0.02078 0.02107 0.02139 0.02145 Eigenvalues --- 0.02150 0.02181 0.02181 0.02200 0.02212 Eigenvalues --- 0.02215 0.02218 0.02255 0.02290 0.02327 Eigenvalues --- 0.02346 0.02458 0.02482 0.02524 0.02630 Eigenvalues --- 0.03328 0.04456 0.05492 0.06700 0.07225 Eigenvalues --- 0.07922 0.08398 0.09400 0.12358 0.12943 Eigenvalues --- 0.15760 0.15979 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16012 0.16047 Eigenvalues --- 0.16230 0.17195 0.19434 0.22025 0.22138 Eigenvalues --- 0.22964 0.23092 0.23490 0.23568 0.23626 Eigenvalues --- 0.23726 0.23985 0.24533 0.24884 0.24965 Eigenvalues --- 0.24993 0.24999 0.25209 0.25507 0.25866 Eigenvalues --- 0.26692 0.27733 0.28328 0.32245 0.32797 Eigenvalues --- 0.34298 0.34485 0.34945 0.35096 0.35206 Eigenvalues --- 0.35330 0.35372 0.35412 0.35443 0.35548 Eigenvalues --- 0.35629 0.35793 0.35819 0.35893 0.36799 Eigenvalues --- 0.39774 0.41048 0.41702 0.42444 0.42668 Eigenvalues --- 0.43475 0.43998 0.44382 0.45522 0.45594 Eigenvalues --- 0.46694 0.46754 0.46785 0.47329 0.48110 Eigenvalues --- 0.48837 0.50161 0.51725 0.52115 0.52320 Eigenvalues --- 0.53775 0.54222 0.54351 0.56056 0.57057 Eigenvalues --- 0.59794 0.64361 1.26755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-7.92590866D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97962 -0.05385 0.11541 -0.04117 Iteration 1 RMS(Cart)= 0.00382606 RMS(Int)= 0.00000497 Iteration 2 RMS(Cart)= 0.00000817 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34506 0.00014 -0.00002 0.00068 0.00066 3.34572 R2 3.18715 0.00004 -0.00001 0.00045 0.00044 3.18759 R3 2.54119 -0.00012 0.00004 -0.00044 -0.00040 2.54079 R4 2.58641 -0.00010 -0.00001 -0.00027 -0.00028 2.58612 R5 1.82656 -0.00016 -0.00000 -0.00006 -0.00006 1.82650 R6 2.65792 0.00036 -0.00006 0.00098 0.00092 2.65884 R7 2.56696 0.00011 -0.00000 0.00012 0.00012 2.56708 R8 2.49354 -0.00033 -0.00002 -0.00041 -0.00043 2.49311 R9 2.55190 -0.00017 -0.00005 -0.00002 -0.00007 2.55182 R10 2.49419 -0.00007 0.00000 -0.00012 -0.00011 2.49407 R11 2.54416 0.00014 0.00001 0.00027 0.00027 2.54443 R12 2.72125 -0.00008 0.00002 -0.00031 -0.00029 2.72096 R13 2.53280 -0.00011 0.00003 -0.00030 -0.00027 2.53253 R14 2.53052 0.00013 0.00003 0.00015 0.00018 2.53070 R15 2.19568 0.00006 0.00000 0.00001 0.00002 2.19570 R16 2.04416 -0.00007 -0.00001 -0.00009 -0.00011 2.04406 R17 2.04162 -0.00005 -0.00001 -0.00005 -0.00005 2.04156 R18 2.92422 -0.00005 -0.00001 -0.00023 -0.00024 2.92397 R19 2.05617 -0.00008 0.00002 -0.00014 -0.00012 2.05605 R20 2.06547 -0.00006 0.00001 -0.00009 -0.00008 2.06540 R21 2.95737 0.00014 -0.00004 0.00021 0.00017 2.95754 R22 2.78910 0.00016 0.00001 0.00046 0.00047 2.78957 R23 2.64220 -0.00005 0.00001 -0.00009 -0.00008 2.64212 R24 2.63604 0.00038 -0.00011 0.00077 0.00067 2.63671 R25 2.62054 -0.00002 -0.00000 0.00002 0.00001 2.62055 R26 2.04763 0.00001 -0.00001 0.00008 0.00007 2.04770 R27 2.63922 0.00021 -0.00003 0.00049 0.00046 2.63967 R28 2.60888 -0.00012 0.00005 -0.00053 -0.00049 2.60839 R29 2.05911 -0.00002 0.00000 -0.00005 -0.00005 2.05906 R30 2.58376 -0.00018 0.00004 -0.00048 -0.00044 2.58332 R31 2.61398 0.00009 0.00008 0.00002 0.00010 2.61408 R32 2.05083 -0.00004 0.00002 -0.00012 -0.00010 2.05073 R33 2.64870 -0.00011 0.00000 -0.00036 -0.00036 2.64835 R34 2.04400 -0.00002 0.00000 -0.00005 -0.00005 2.04395 R35 2.77934 0.00008 -0.00000 0.00017 0.00017 2.77951 R36 2.64722 0.00006 0.00000 0.00008 0.00008 2.64729 R37 2.64820 0.00013 -0.00003 0.00028 0.00025 2.64845 R38 2.61831 -0.00007 0.00003 -0.00021 -0.00018 2.61813 R39 2.04991 -0.00005 -0.00000 -0.00004 -0.00004 2.04987 R40 2.64703 0.00009 -0.00003 0.00020 0.00017 2.64720 R41 2.04930 -0.00002 -0.00000 -0.00001 -0.00001 2.04929 R42 2.64810 0.00005 -0.00001 0.00009 0.00008 2.64818 R43 2.70206 -0.00010 0.00002 -0.00021 -0.00020 2.70187 R44 2.61703 -0.00011 0.00003 -0.00024 -0.00021 2.61682 R45 2.04957 -0.00001 -0.00001 0.00003 0.00002 2.04959 R46 2.04890 -0.00003 0.00001 -0.00006 -0.00006 2.04884 A1 1.55469 0.00001 0.00009 -0.00025 -0.00015 1.55454 A2 1.90390 0.00007 -0.00000 0.00002 0.00002 1.90392 A3 1.78771 -0.00023 -0.00013 -0.00024 -0.00038 1.78733 A4 1.78601 -0.00032 -0.00014 -0.00045 -0.00060 1.78542 A5 1.91565 0.00017 0.00007 0.00019 0.00026 1.91591 A6 2.11214 -0.00018 -0.00004 -0.00051 -0.00055 2.11159 A7 2.25461 0.00001 -0.00003 0.00030 0.00027 2.25488 A8 1.95766 0.00004 0.00011 -0.00006 0.00005 1.95772 A9 2.01014 0.00034 0.00017 0.00048 0.00065 2.01078 A10 2.15155 -0.00015 -0.00008 -0.00018 -0.00026 2.15129 A11 2.12146 -0.00018 -0.00008 -0.00028 -0.00037 2.12110 A12 1.92525 0.00005 0.00003 0.00004 0.00007 1.92532 A13 2.21642 -0.00003 -0.00004 -0.00004 -0.00008 2.21634 A14 2.14152 -0.00002 0.00000 0.00001 0.00001 2.14153 A15 1.95678 -0.00011 0.00004 -0.00040 -0.00036 1.95642 A16 1.87782 0.00005 -0.00011 0.00048 0.00037 1.87818 A17 1.90958 0.00002 0.00007 -0.00003 0.00004 1.90962 A18 1.92104 0.00003 -0.00007 0.00015 0.00008 1.92112 A19 1.88399 0.00004 0.00007 -0.00013 -0.00006 1.88393 A20 1.91462 -0.00003 -0.00001 -0.00007 -0.00008 1.91454 A21 1.83821 -0.00011 0.00009 -0.00080 -0.00071 1.83750 A22 1.95283 -0.00005 -0.00002 -0.00062 -0.00063 1.95220 A23 1.95821 0.00008 0.00038 -0.00042 -0.00004 1.95818 A24 1.93116 0.00015 -0.00021 0.00100 0.00079 1.93195 A25 1.94262 -0.00001 -0.00015 0.00064 0.00049 1.94312 A26 1.84307 -0.00006 -0.00010 0.00023 0.00013 1.84321 A27 2.09271 -0.00013 0.00007 -0.00034 -0.00027 2.09244 A28 2.12438 0.00020 -0.00012 0.00046 0.00034 2.12472 A29 2.06457 -0.00007 0.00004 -0.00011 -0.00006 2.06450 A30 2.07589 0.00008 -0.00001 0.00034 0.00033 2.07622 A31 2.13664 -0.00004 -0.00001 -0.00012 -0.00013 2.13650 A32 2.06884 -0.00004 0.00003 -0.00025 -0.00022 2.06862 A33 2.06569 -0.00003 0.00000 -0.00003 -0.00002 2.06567 A34 2.08985 0.00007 0.00001 0.00015 0.00016 2.09001 A35 2.12618 -0.00004 -0.00002 -0.00012 -0.00014 2.12603 A36 2.06834 -0.00006 0.00003 -0.00058 -0.00055 2.06779 A37 2.06666 0.00002 -0.00003 0.00032 0.00029 2.06695 A38 2.14642 0.00003 -0.00001 0.00025 0.00024 2.14666 A39 2.09357 0.00016 -0.00004 0.00118 0.00114 2.09471 A40 2.05339 0.00021 -0.00009 0.00085 0.00076 2.05415 A41 2.09591 -0.00014 0.00011 -0.00021 -0.00010 2.09581 A42 2.13318 -0.00008 -0.00001 -0.00070 -0.00070 2.13247 A43 2.22884 0.00025 0.00033 0.00029 0.00062 2.22946 A44 2.04297 -0.00011 -0.00019 -0.00002 -0.00021 2.04276 A45 2.01132 -0.00013 -0.00014 -0.00026 -0.00041 2.01092 A46 1.96709 -0.00005 -0.00013 0.00007 -0.00005 1.96703 A47 2.18990 0.00017 0.00020 0.00017 0.00037 2.19027 A48 2.12493 -0.00012 -0.00007 -0.00028 -0.00035 2.12459 A49 1.94773 0.00000 -0.00003 0.00003 0.00000 1.94773 A50 2.10028 -0.00000 0.00001 0.00007 0.00008 2.10036 A51 2.23514 -0.00000 0.00002 -0.00011 -0.00009 2.23505 A52 1.99755 -0.00000 -0.00005 0.00019 0.00015 1.99770 A53 2.09719 0.00001 0.00002 -0.00014 -0.00011 2.09708 A54 2.18838 -0.00001 0.00002 -0.00006 -0.00003 2.18835 A55 2.12272 -0.00003 0.00002 -0.00007 -0.00005 2.12267 A56 2.08027 0.00002 -0.00001 0.00008 0.00007 2.08034 A57 2.08019 0.00001 -0.00001 -0.00001 -0.00002 2.08017 A58 2.10527 -0.00001 0.00001 -0.00000 0.00001 2.10528 A59 2.10779 0.00003 -0.00001 0.00005 0.00005 2.10784 A60 2.07010 -0.00001 -0.00001 -0.00005 -0.00006 2.07004 A61 2.08958 -0.00002 -0.00001 -0.00002 -0.00002 2.08956 A62 2.10017 -0.00002 0.00002 -0.00007 -0.00005 2.10012 A63 2.09343 0.00004 -0.00001 0.00009 0.00008 2.09351 A64 2.09635 0.00005 -0.00001 0.00006 0.00005 2.09640 A65 2.09234 0.00002 -0.00003 0.00001 -0.00002 2.09232 A66 2.09449 -0.00007 0.00004 -0.00007 -0.00003 2.09446 A67 2.08913 -0.00004 0.00001 -0.00005 -0.00004 2.08909 A68 2.09309 0.00004 -0.00001 0.00007 0.00006 2.09315 A69 2.10096 0.00000 -0.00000 -0.00002 -0.00002 2.10094 A70 2.10584 0.00001 -0.00000 0.00002 0.00002 2.10586 A71 2.07797 0.00001 -0.00000 -0.00002 -0.00002 2.07795 A72 2.09938 -0.00003 0.00000 -0.00000 -0.00000 2.09938 A73 3.14389 -0.00024 0.00251 -0.00539 -0.00288 3.14102 A74 3.14109 0.00002 0.00013 0.00075 0.00089 3.14198 D1 -0.00506 -0.00001 -0.00047 0.00009 -0.00038 -0.00544 D2 3.08295 -0.00003 -0.00034 -0.00069 -0.00103 3.08192 D3 -0.00058 0.00000 0.00047 -0.00014 0.00033 -0.00026 D4 3.13248 0.00000 0.00016 -0.00016 0.00000 3.13248 D5 -2.87993 0.00004 0.00017 0.00439 0.00456 -2.87536 D6 -0.78080 0.00013 -0.00004 0.00476 0.00473 -0.77608 D7 1.28718 0.00008 0.00008 0.00436 0.00444 1.29162 D8 0.00352 -0.00007 -0.00040 -0.00179 -0.00219 0.00133 D9 3.13656 0.00001 0.00010 0.00019 0.00029 3.13685 D10 -0.00571 0.00003 0.00015 0.00078 0.00093 -0.00478 D11 3.13612 0.00004 0.00014 0.00073 0.00087 3.13699 D12 -0.00372 -0.00005 -0.00035 -0.00137 -0.00172 -0.00544 D13 -3.10644 -0.00004 -0.00026 -0.00079 -0.00105 -3.10748 D14 0.00009 0.00008 0.00047 0.00199 0.00246 0.00255 D15 -3.13312 -0.00000 -0.00002 0.00004 0.00002 -3.13309 D16 0.00627 0.00001 0.00013 0.00037 0.00050 0.00677 D17 -3.13555 0.00001 0.00014 0.00042 0.00055 -3.13499 D18 3.10488 -0.00000 0.00003 -0.00030 -0.00027 3.10461 D19 -0.03693 -0.00001 0.00004 -0.00025 -0.00022 -0.03715 D20 1.78256 0.00000 -0.00023 0.00011 -0.00012 1.78244 D21 -0.33202 -0.00000 -0.00010 -0.00015 -0.00025 -0.33227 D22 -2.41107 -0.00001 -0.00007 -0.00032 -0.00039 -2.41146 D23 -1.31183 0.00001 -0.00013 0.00083 0.00070 -1.31113 D24 2.85677 0.00001 0.00001 0.00057 0.00058 2.85735 D25 0.77772 0.00000 0.00004 0.00039 0.00043 0.77815 D26 0.00952 0.00001 0.00034 -0.00002 0.00032 0.00984 D27 -3.08076 0.00002 0.00021 0.00072 0.00092 -3.07984 D28 -0.01016 -0.00001 0.00002 -0.00009 -0.00007 -0.01024 D29 -3.14079 -0.00001 -0.00012 -0.00005 -0.00017 -3.14095 D30 1.14275 -0.00002 0.00047 0.00272 0.00319 1.14595 D31 -0.97059 0.00002 0.00055 0.00340 0.00395 -0.96664 D32 -3.01422 0.00000 0.00091 0.00208 0.00298 -3.01124 D33 -3.05093 -0.00001 0.00031 0.00317 0.00348 -3.04745 D34 1.11891 0.00004 0.00040 0.00384 0.00424 1.12315 D35 -0.92472 0.00002 0.00075 0.00252 0.00327 -0.92145 D36 -0.96169 -0.00001 0.00031 0.00309 0.00340 -0.95830 D37 -3.07504 0.00004 0.00039 0.00377 0.00416 -3.07088 D38 1.16452 0.00002 0.00074 0.00244 0.00319 1.16770 D39 -0.04459 0.00002 0.00084 -0.00382 -0.00298 -0.04758 D40 -3.12576 0.00001 0.00086 -0.00393 -0.00307 -3.12884 D41 1.99937 -0.00006 0.00080 -0.00456 -0.00376 1.99561 D42 -1.08180 -0.00007 0.00082 -0.00467 -0.00385 -1.08565 D43 -2.17978 -0.00002 0.00044 -0.00310 -0.00266 -2.18244 D44 1.02223 -0.00003 0.00047 -0.00321 -0.00275 1.01948 D45 0.09964 0.00000 0.00055 0.00038 0.00093 0.10057 D46 -3.03069 -0.00001 0.00057 -0.00041 0.00016 -3.03052 D47 -1.95529 0.00010 0.00028 0.00124 0.00152 -1.95377 D48 1.19757 0.00008 0.00030 0.00045 0.00075 1.19832 D49 2.23138 -0.00004 0.00068 -0.00046 0.00022 2.23160 D50 -0.89895 -0.00006 0.00071 -0.00125 -0.00055 -0.89950 D51 -3.10583 -0.00001 0.00003 -0.00018 -0.00015 -3.10598 D52 -0.02991 -0.00000 0.00014 -0.00077 -0.00063 -0.03054 D53 -0.02260 0.00001 0.00001 -0.00006 -0.00005 -0.02265 D54 3.05331 0.00001 0.00011 -0.00064 -0.00053 3.05278 D55 0.05618 0.00003 -0.00002 0.00113 0.00111 0.05730 D56 -3.12567 -0.00000 0.00010 -0.00032 -0.00022 -3.12590 D57 -3.02593 0.00002 -0.00000 0.00103 0.00103 -3.02489 D58 0.07540 -0.00001 0.00012 -0.00042 -0.00030 0.07510 D59 3.13957 0.00001 0.00017 0.00004 0.00021 3.13978 D60 -0.06042 -0.00000 -0.00012 0.00022 0.00010 -0.06031 D61 0.06108 0.00001 0.00007 0.00060 0.00067 0.06175 D62 -3.13891 -0.00001 -0.00022 0.00078 0.00057 -3.13834 D63 -3.10862 -0.00001 -0.00019 0.00020 0.00001 -3.10862 D64 0.09494 -0.00000 -0.00009 0.00035 0.00026 0.09520 D65 0.09215 0.00001 0.00010 0.00002 0.00012 0.09228 D66 -2.98746 0.00002 0.00020 0.00018 0.00038 -2.98709 D67 -0.03937 -0.00001 0.00002 -0.00047 -0.00045 -0.03981 D68 3.03724 -0.00002 -0.00008 -0.00064 -0.00071 3.03653 D69 3.05637 -0.00001 -0.00002 -0.00078 -0.00079 3.05557 D70 -0.04401 0.00001 -0.00013 0.00069 0.00055 -0.04345 D71 0.08230 0.00003 0.00014 0.00048 0.00063 0.08293 D72 -3.11742 0.00001 0.00028 -0.00035 -0.00007 -3.11749 D73 -3.07038 0.00005 0.00012 0.00126 0.00139 -3.06900 D74 0.01308 0.00003 0.00026 0.00043 0.00069 0.01377 D75 0.00622 0.00000 -0.00039 0.00017 -0.00022 0.00600 D76 3.13618 -0.00000 -0.00024 0.00012 -0.00012 3.13606 D77 -3.12602 0.00000 -0.00005 0.00018 0.00013 -3.12589 D78 0.00394 0.00000 0.00009 0.00014 0.00023 0.00417 D79 -3.06038 -0.00002 0.00022 -0.00160 -0.00138 -3.06176 D80 0.08081 -0.00002 0.00019 -0.00142 -0.00123 0.07958 D81 0.09346 -0.00002 0.00007 -0.00156 -0.00148 0.09198 D82 -3.04853 -0.00002 0.00004 -0.00137 -0.00134 -3.04987 D83 -3.13875 0.00000 -0.00001 0.00013 0.00011 -3.13863 D84 0.00982 -0.00000 -0.00001 0.00000 -0.00000 0.00981 D85 0.00325 -0.00000 0.00002 -0.00006 -0.00003 0.00321 D86 -3.13137 -0.00000 0.00003 -0.00018 -0.00015 -3.13152 D87 3.13905 -0.00000 0.00001 -0.00009 -0.00008 3.13898 D88 -0.00136 -0.00000 0.00003 -0.00012 -0.00010 -0.00146 D89 -0.00293 0.00000 -0.00002 0.00009 0.00007 -0.00286 D90 3.13984 0.00000 -0.00001 0.00005 0.00005 3.13989 D91 -0.00123 0.00000 -0.00000 0.00002 0.00001 -0.00121 D92 -3.14045 -0.00000 -0.00000 -0.00005 -0.00005 -3.14051 D93 3.13354 0.00000 -0.00001 0.00014 0.00013 3.13367 D94 -0.00568 0.00000 -0.00001 0.00007 0.00006 -0.00562 D95 -0.00114 -0.00000 -0.00001 -0.00002 -0.00003 -0.00117 D96 3.14147 -0.00000 -0.00000 -0.00012 -0.00012 3.14135 D97 3.13809 0.00000 -0.00001 0.00006 0.00004 3.13813 D98 -0.00249 -0.00000 -0.00000 -0.00005 -0.00005 -0.00254 D99 0.00145 0.00000 0.00001 0.00005 0.00006 0.00151 D100 -3.14099 0.00000 0.00001 -0.00000 0.00000 -3.14098 D101 -3.14116 0.00000 0.00000 0.00015 0.00015 -3.14100 D102 -0.00041 0.00000 -0.00000 0.00010 0.00010 -0.00031 D103 0.00060 -0.00000 0.00001 -0.00009 -0.00008 0.00052 D104 3.14100 -0.00000 -0.00001 -0.00005 -0.00006 3.14094 D105 -3.14014 -0.00000 0.00001 -0.00003 -0.00002 -3.14016 D106 0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00026 Item Value Threshold Converged? Maximum Force 0.000384 0.000002 NO RMS Force 0.000088 0.000001 NO Maximum Displacement 0.018779 0.000006 NO RMS Displacement 0.003826 0.000004 NO Predicted change in Energy=-3.955427D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189751 5.350967 7.722924 2 9 0 -0.340364 7.424673 1.472579 3 9 0 2.968975 10.154177 4.816356 4 8 0 2.731596 5.924372 5.045065 5 1 0 1.784169 5.740085 4.993851 6 7 0 5.143434 6.091442 1.614950 7 7 0 4.907053 8.149789 2.521513 8 7 0 4.746892 7.194456 3.462353 9 7 0 1.886659 7.721313 8.748449 10 7 0 -0.108652 9.158376 15.940047 11 6 0 5.143832 7.437993 1.435615 12 6 0 4.886006 5.977226 2.903836 13 6 0 4.423073 7.540081 4.822101 14 6 0 2.925424 7.314784 5.139004 15 6 0 2.022480 8.098392 4.129018 16 6 0 1.202342 7.398031 3.239248 17 6 0 0.442385 8.110494 2.323880 18 6 0 0.420103 9.507135 2.313907 19 6 0 1.263131 10.184917 3.171311 20 6 0 2.060625 9.490144 4.037382 21 6 0 2.574436 7.837817 6.474049 22 6 0 2.208813 7.116827 7.596567 23 6 0 1.751826 5.499267 9.345119 24 6 0 1.637763 6.842588 9.727900 25 6 0 1.265841 7.317264 11.069457 26 6 0 1.091024 6.430695 12.139933 27 6 0 0.737117 6.900098 13.394484 28 6 0 0.553589 8.274225 13.595581 29 6 0 0.728734 9.170013 12.532240 30 6 0 1.082101 8.690278 11.282222 31 6 0 0.188051 8.762314 14.888787 32 1 0 5.328855 7.909090 0.479665 33 1 0 4.792074 5.061442 3.469230 34 1 0 1.182508 6.315443 3.196988 35 1 0 -0.303288 10.009796 1.672594 36 1 0 2.592563 8.915266 6.602229 37 1 0 1.587767 4.617459 9.949588 38 1 0 1.235765 5.363981 12.006361 39 1 0 0.604024 6.209599 14.220018 40 1 0 0.586415 10.233377 12.691464 41 1 0 1.219491 9.374725 10.452674 42 1 0 4.681870 8.586995 4.966223 43 1 0 5.008747 6.918596 5.504235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.054683 0.000000 3 F 5.667994 5.439004 0.000000 4 O 2.791651 4.944744 4.242630 0.000000 5 H 2.786351 4.444191 4.573782 0.966542 0.000000 6 N 6.824946 5.645335 5.610979 4.196495 4.777561 7 N 6.501678 5.400133 3.611097 4.006671 4.655270 8 N 5.299990 5.467391 3.708674 2.859984 3.638462 9 N 2.600405 7.614848 4.748851 4.202138 4.246502 10 N 9.343453 14.572819 11.584468 11.714367 11.622680 11 C 7.253449 5.484336 4.851502 4.597615 5.179891 12 C 5.557481 5.608791 4.977917 3.037950 3.747771 13 C 4.265528 5.824341 2.991309 2.349750 3.198953 14 C 3.327828 4.911224 2.857998 1.406996 1.950182 15 C 4.526863 3.618508 2.365277 2.463403 2.523161 16 C 5.026808 2.345585 3.633814 2.787699 2.483131 17 C 6.310147 1.344530 4.095453 4.174262 3.814179 18 C 7.047188 2.371242 3.630105 5.063439 4.820108 19 C 6.703946 3.616053 2.370026 4.880532 4.832149 20 C 5.543707 4.075431 1.368517 3.765682 3.879975 21 C 2.809288 5.803572 2.875609 2.393317 2.686259 22 C 1.770478 6.640505 4.187232 2.864509 2.974874 23 C 1.686798 8.370265 6.607521 4.430703 4.358047 24 C 2.559210 8.508945 6.071409 4.895767 4.862939 25 C 3.989889 9.730956 7.074603 6.354674 6.298345 26 C 4.677925 10.808761 8.427680 7.299657 7.212759 27 C 6.056116 11.981985 9.442166 8.639605 8.544740 28 C 6.760959 12.185568 9.297478 9.131092 9.051296 29 C 6.312623 11.247457 8.094574 8.402584 8.348992 30 C 5.004646 9.992710 6.892802 7.019486 6.981415 31 C 8.184967 13.493077 10.541569 10.555680 10.468582 32 H 8.298360 5.775861 5.423683 5.614957 6.135736 33 H 4.994980 5.992778 5.574441 2.733766 3.439843 34 H 4.735911 2.554039 4.533178 2.442949 1.980341 35 H 8.032834 2.593115 4.540021 6.105307 5.798159 36 H 3.757984 6.094033 2.205884 3.374839 3.649953 37 H 2.420424 9.135525 7.675484 5.202952 5.085096 38 H 4.388404 10.848557 8.811706 7.142211 7.043969 39 H 6.742700 12.839995 10.468121 9.422721 9.313181 40 H 7.148077 11.602203 8.228012 9.035305 8.993194 41 H 4.958182 9.320835 5.952842 6.590419 6.582418 42 H 4.927671 6.227309 2.326484 3.301416 4.062307 43 H 3.914943 6.717391 3.886236 2.526803 3.470920 6 7 8 9 10 6 N 0.000000 7 N 2.261531 0.000000 8 N 2.187871 1.350367 0.000000 9 N 8.009361 6.934054 6.033351 0.000000 10 N 15.562740 14.360766 13.532410 7.600361 0.000000 11 C 1.358440 1.319808 2.079552 8.010430 15.521818 12 C 1.319296 2.206047 1.346455 6.796868 14.318139 13 C 3.592115 2.428721 1.439872 4.677868 12.114625 14 C 4.339941 3.387528 2.478585 3.777882 11.369564 15 C 4.482047 3.302647 2.946856 4.636785 12.048472 16 C 4.458445 3.847749 3.557394 5.560943 12.889057 17 C 5.165173 4.469213 4.545770 6.596398 13.667541 18 C 5.870719 4.692356 5.038701 6.836906 13.640854 19 C 5.851115 4.223997 4.600451 6.128834 12.883175 20 C 5.188744 3.492359 3.580066 5.035194 12.103274 21 C 5.767184 4.600105 3.768791 2.378972 9.927132 22 C 6.741154 5.839836 4.851762 1.340156 8.896753 23 C 8.462222 7.971345 6.815499 2.304709 7.768109 24 C 8.869832 8.020540 7.003398 1.339190 6.855917 25 C 10.292039 9.328391 8.366650 2.436339 5.385310 26 C 11.283279 10.489584 9.447174 3.714956 4.829112 27 C 12.602657 11.712028 10.715044 4.856077 3.506428 28 C 13.014097 11.899711 11.019619 5.057418 2.591680 29 C 12.171869 10.895590 10.114904 4.213858 3.509201 30 C 10.802986 9.574571 8.764618 2.829525 4.830356 31 C 14.418187 13.251175 12.401798 6.455440 1.161915 32 H 2.151068 2.098808 3.121828 8.958614 16.436259 33 H 2.150048 3.232534 2.133503 6.586843 14.011540 34 H 4.271060 4.206344 3.680749 5.769837 13.120020 35 H 6.709962 5.597137 6.052577 7.752467 14.294159 36 H 6.273266 4.753426 4.178653 2.555404 9.723709 37 H 9.180500 8.869685 7.661932 3.341554 7.706060 38 H 11.125669 10.545209 9.416938 4.073655 5.628390 39 H 13.398058 12.614889 11.569817 5.819665 3.487361 40 H 12.673247 11.244427 10.569820 4.852676 3.491710 41 H 10.211887 8.831869 8.127775 2.466428 5.649958 42 H 4.203790 2.493685 2.050614 4.782034 11.987510 43 H 3.978550 3.228437 2.077005 4.573479 11.836830 11 12 13 14 15 11 C 0.000000 12 C 2.087100 0.000000 13 C 3.463842 2.517253 0.000000 14 C 4.318750 3.260202 1.547301 0.000000 15 C 4.175331 3.768315 2.560258 1.565063 0.000000 16 C 4.334747 3.962394 3.591477 2.566128 1.398150 17 C 4.831653 4.963159 4.734169 3.837129 2.399035 18 C 5.231286 5.722985 5.117041 4.366258 2.801214 19 C 5.061430 5.558905 4.439088 3.856514 2.418140 20 C 4.526222 4.648473 3.162229 2.587207 1.395287 21 C 5.669874 4.642367 2.497006 1.476178 2.423163 22 C 6.831897 5.521574 3.574878 2.567554 3.608612 23 C 8.821827 7.179252 5.635440 4.729148 5.834074 24 C 9.022695 7.607088 5.684305 4.789469 5.750872 25 C 10.385774 9.032091 7.003372 6.158287 7.025123 26 C 11.490097 9.995650 8.116894 7.291066 8.235507 27 C 12.756293 11.318952 9.353160 8.550649 9.430637 28 C 13.024377 11.762629 9.616955 8.835147 9.581459 29 C 12.067646 10.962799 8.703509 7.932671 8.569497 30 C 10.724810 9.593106 7.363302 6.559646 7.238989 31 C 14.397966 13.170669 10.989424 10.229703 10.935197 32 H 1.081668 3.131265 4.451220 5.276279 4.928056 33 H 3.147589 1.080349 2.847819 3.368987 4.162816 34 H 4.478240 3.730446 3.826486 2.794256 2.180171 35 H 6.028386 6.686280 6.193333 5.450107 3.885444 36 H 5.948546 5.250720 2.900130 2.193939 2.666279 37 H 9.648251 7.897466 6.547657 5.675087 6.795948 38 H 11.459284 9.826306 8.155240 7.336292 8.375467 39 H 13.622033 12.101460 10.231137 9.437963 10.363775 40 H 12.461073 11.506474 9.159730 8.427858 8.940688 41 H 10.022911 9.053800 6.732920 5.948837 6.500957 42 H 3.741498 3.332567 1.088015 2.175656 2.830548 43 H 4.103863 2.768269 1.092961 2.151881 3.492983 16 17 18 19 20 16 C 0.000000 17 C 1.386736 0.000000 18 C 2.432380 1.396854 0.000000 19 C 2.788377 2.386419 1.380300 0.000000 20 C 2.398042 2.730975 2.379489 1.367035 0.000000 21 C 3.541184 4.673745 4.973384 4.258694 2.988567 22 C 4.480880 5.648793 6.067912 5.467210 4.280466 23 C 6.417858 7.604666 8.202100 7.765955 6.647897 24 C 6.526922 7.606315 7.971813 7.368879 6.290498 25 C 7.830883 8.820000 9.064793 8.402628 7.402916 26 C 8.953788 9.979847 10.318208 9.724196 8.715027 27 C 10.178074 11.140476 11.387552 10.750814 9.798743 28 C 10.413559 11.273438 11.349628 10.621657 9.752373 29 C 9.472271 10.267190 10.228551 9.430939 8.604594 30 C 8.147010 8.999848 9.029738 8.249461 7.354250 31 C 11.772926 12.584372 12.599056 11.852377 11.035817 32 H 4.990450 5.226785 5.478506 5.380935 5.083150 33 H 4.289373 5.433998 6.341379 6.228338 5.234216 34 H 1.083595 2.128922 3.398234 3.870400 3.399424 35 H 3.397446 2.141856 1.089607 2.174968 3.383835 36 H 3.942633 4.855429 4.843511 3.892377 2.681768 37 H 7.273843 8.465496 9.141991 8.777644 7.675991 38 H 9.000041 10.095703 10.572355 10.064804 9.011673 39 H 11.061087 12.048138 12.355689 11.760591 10.796747 40 H 9.887513 10.583674 10.404267 9.544297 8.810154 41 H 7.479380 8.263139 8.179003 7.326430 6.471229 42 H 4.062412 5.018193 5.103342 4.178856 2.923928 43 H 4.455193 5.690952 6.159089 5.490085 4.178031 21 22 23 24 25 21 C 0.000000 22 C 1.383313 0.000000 23 C 3.793225 2.425444 0.000000 24 C 3.529219 2.223485 1.401444 0.000000 25 C 4.806368 3.604211 2.552379 1.470856 0.000000 26 C 6.023517 4.728891 3.019140 2.507286 1.400887 27 C 7.221322 5.985708 4.403330 3.776017 2.420605 28 C 7.415558 6.329890 5.215610 4.264267 2.793632 29 C 6.471711 5.546808 4.967779 3.756003 2.420929 30 C 5.106103 4.162845 3.792552 2.477626 1.401498 31 C 8.795302 7.743873 6.620054 5.694011 4.223397 32 H 6.597313 7.811059 9.858939 10.014562 11.357907 33 H 4.653505 5.285145 6.630300 7.231398 8.676780 34 H 3.872236 4.588226 6.228145 6.567949 7.936395 35 H 6.004394 7.055024 9.134331 8.870560 9.900148 36 H 1.085198 2.090539 4.460868 3.870073 4.926453 37 H 4.839793 3.488445 1.081611 2.236704 2.940526 38 H 6.206318 4.844128 2.714190 2.745772 2.166566 39 H 8.156817 6.875210 5.058326 4.652785 3.404550 40 H 6.953214 6.188944 5.913375 4.624444 3.405325 41 H 4.475201 3.772825 4.065616 2.666826 2.148421 42 H 2.697422 3.898219 6.106878 5.914653 7.108512 43 H 2.776936 3.500968 5.232058 5.404504 6.718629 26 27 28 29 30 26 C 0.000000 27 C 1.385455 0.000000 28 C 2.409636 1.400839 0.000000 29 C 2.790881 2.428178 1.401358 0.000000 30 C 2.416911 2.790235 2.409160 1.384760 0.000000 31 C 3.715912 2.449952 1.429766 2.451911 3.716426 32 H 12.494268 13.743896 13.962942 12.962084 11.633590 33 H 9.526475 10.878143 11.438082 10.748453 9.379509 34 H 8.944156 10.223949 10.600147 9.772483 8.427392 35 H 11.149854 12.171909 12.079075 10.940851 9.798233 36 H 6.252510 7.323819 7.312683 6.221237 4.922850 37 H 2.886554 4.219165 5.266377 5.304128 4.315028 38 H 1.084745 2.129598 3.385336 3.875500 3.407673 39 H 2.147744 1.084439 2.157579 3.410014 3.874657 40 H 3.875462 3.409942 2.157958 1.084597 2.147748 41 H 3.395682 3.874366 3.395937 2.146472 1.084202 42 H 8.306981 9.457393 9.571121 8.556391 7.270547 43 H 7.721340 8.972357 9.335740 8.531134 7.207117 31 32 33 34 35 31 C 0.000000 32 H 15.322488 0.000000 33 H 12.856895 4.163500 0.000000 34 H 11.986421 5.207278 3.830875 0.000000 35 H 13.284027 6.128383 7.326446 4.263755 0.000000 36 H 8.629723 6.781259 5.431896 4.510322 5.821103 37 H 6.598084 10.700935 7.242910 6.974596 10.057933 38 H 4.577636 12.493826 9.253187 8.860766 11.434116 39 H 2.671449 14.629067 11.594718 11.038707 13.141634 40 H 2.674126 13.304927 11.379195 10.288372 11.056990 41 H 4.595433 10.885581 8.951886 7.874361 8.933755 42 H 10.894146 4.583377 3.831796 4.531631 6.141999 43 H 10.710192 5.131262 2.763551 4.508579 7.242562 36 37 38 39 40 36 H 0.000000 37 H 5.539457 0.000000 38 H 6.607358 2.216194 0.000000 39 H 8.325001 4.662535 2.452436 0.000000 40 H 6.545291 6.329228 4.960044 4.304367 0.000000 41 H 4.113680 4.797948 4.301194 4.958800 2.479969 42 H 2.673851 7.082699 8.475082 10.388146 8.897341 43 H 3.321179 6.062961 7.676579 9.791279 9.066479 41 42 43 41 H 0.000000 42 H 6.535269 0.000000 43 H 6.699111 1.783217 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3172363 0.0584730 0.0553580 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3893114404 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.003699 -0.001905 0.001281 Rot= 1.000000 0.000032 0.000002 -0.000134 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 3.33D-15 for 2149. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2952 934. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2149. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1870 3. Error on total polarization charges = 0.00861 SCF Done: E(RPBE1PBE) = -1753.09702173 A.U. after 9 cycles NFock= 9 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 -0.000022911 0.000017320 0.000015800 2 9 -0.000003503 -0.000031927 0.000004972 3 9 -0.000013076 -0.000055286 -0.000083311 4 8 -0.000153845 -0.000156128 0.000160900 5 1 0.000145371 0.000010620 -0.000025961 6 7 0.000139876 -0.000078609 -0.000028705 7 7 0.000170068 0.000044751 0.000036065 8 7 -0.000024812 -0.000021193 -0.000081646 9 7 -0.000000981 0.000017468 -0.000095120 10 7 -0.000033186 0.000020328 0.000041191 11 6 -0.000211084 0.000013332 0.000037801 12 6 -0.000044108 0.000014237 -0.000020573 13 6 -0.000075054 0.000019422 0.000021611 14 6 -0.000010272 0.000160138 -0.000016330 15 6 -0.000014954 -0.000045574 0.000047228 16 6 0.000029457 0.000068565 -0.000019473 17 6 -0.000008600 -0.000059179 -0.000064678 18 6 -0.000010024 0.000073238 0.000009164 19 6 0.000020536 -0.000016076 0.000050748 20 6 0.000028622 0.000097642 0.000020884 21 6 0.000034868 -0.000110590 -0.000036900 22 6 0.000008301 0.000004528 0.000007993 23 6 0.000021476 0.000025642 -0.000054445 24 6 -0.000011502 -0.000058168 0.000077152 25 6 -0.000004894 0.000025435 0.000011272 26 6 0.000008738 -0.000051036 -0.000024298 27 6 -0.000013957 -0.000015019 0.000069862 28 6 -0.000018609 -0.000008171 -0.000004097 29 6 -0.000010537 0.000060956 0.000004763 30 6 0.000020637 -0.000005812 -0.000003109 31 6 0.000067731 -0.000036461 -0.000063986 32 1 -0.000005137 -0.000009150 0.000014983 33 1 0.000008858 0.000032560 0.000006989 34 1 -0.000020786 0.000019183 0.000000201 35 1 -0.000009525 -0.000018207 0.000008176 36 1 -0.000000347 -0.000003171 -0.000000490 37 1 0.000011610 -0.000001629 -0.000015079 38 1 -0.000011654 0.000029199 0.000013910 39 1 0.000005372 0.000004704 -0.000020003 40 1 0.000006860 -0.000016986 -0.000011697 41 1 -0.000005681 0.000000884 0.000015185 42 1 0.000031311 -0.000002492 -0.000002309 43 1 -0.000020655 0.000040711 -0.000004641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211084 RMS 0.000053382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143463 RMS 0.000033213 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= -3.33D-06 DEPred=-3.96D-06 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 2.1213D-01 5.2091D-02 Trust test= 8.43D-01 RLast= 1.74D-02 DXMaxT set to 1.26D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00242 0.00779 0.00957 0.01155 0.01197 Eigenvalues --- 0.01295 0.01460 0.01569 0.01667 0.01702 Eigenvalues --- 0.01731 0.01796 0.01834 0.01981 0.02043 Eigenvalues --- 0.02078 0.02078 0.02090 0.02139 0.02147 Eigenvalues --- 0.02167 0.02181 0.02181 0.02210 0.02213 Eigenvalues --- 0.02215 0.02246 0.02271 0.02293 0.02328 Eigenvalues --- 0.02354 0.02456 0.02512 0.02525 0.03082 Eigenvalues --- 0.03610 0.04475 0.05499 0.06845 0.07299 Eigenvalues --- 0.07844 0.08365 0.09418 0.11889 0.12929 Eigenvalues --- 0.15830 0.15984 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16023 0.16069 Eigenvalues --- 0.16154 0.17410 0.20409 0.22006 0.22076 Eigenvalues --- 0.22977 0.23053 0.23411 0.23553 0.23678 Eigenvalues --- 0.23777 0.24032 0.24585 0.24859 0.24983 Eigenvalues --- 0.24998 0.25017 0.25177 0.25668 0.25857 Eigenvalues --- 0.26472 0.27991 0.28537 0.32306 0.33917 Eigenvalues --- 0.34345 0.34546 0.34951 0.35113 0.35310 Eigenvalues --- 0.35368 0.35383 0.35440 0.35520 0.35606 Eigenvalues --- 0.35788 0.35809 0.35891 0.36097 0.37321 Eigenvalues --- 0.39849 0.40991 0.41598 0.41703 0.42459 Eigenvalues --- 0.43567 0.43939 0.44418 0.45528 0.45603 Eigenvalues --- 0.46700 0.46728 0.46900 0.47136 0.48217 Eigenvalues --- 0.48903 0.49841 0.51637 0.52230 0.52653 Eigenvalues --- 0.53706 0.54013 0.54370 0.55856 0.57152 Eigenvalues --- 0.59826 0.64119 1.26768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.08064373D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05110 0.16374 -0.06266 -0.13520 -0.01697 Iteration 1 RMS(Cart)= 0.00166223 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000144 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 3.34572 -0.00003 0.00027 -0.00011 0.00015 3.34587 R2 3.18759 -0.00005 0.00023 -0.00019 0.00005 3.18763 R3 2.54079 0.00001 -0.00020 0.00008 -0.00013 2.54066 R4 2.58612 -0.00008 0.00017 -0.00032 -0.00015 2.58598 R5 1.82650 -0.00014 0.00020 -0.00040 -0.00019 1.82630 R6 2.65884 0.00014 0.00027 0.00031 0.00058 2.65942 R7 2.56708 0.00004 -0.00004 0.00013 0.00009 2.56717 R8 2.49311 -0.00000 -0.00006 -0.00009 -0.00015 2.49296 R9 2.55182 -0.00003 0.00014 -0.00018 -0.00005 2.55178 R10 2.49407 -0.00001 -0.00002 -0.00004 -0.00005 2.49402 R11 2.54443 -0.00001 0.00009 -0.00001 0.00009 2.54452 R12 2.72096 0.00004 -0.00017 0.00013 -0.00004 2.72092 R13 2.53253 -0.00002 -0.00003 -0.00007 -0.00010 2.53243 R14 2.53070 0.00008 -0.00015 0.00029 0.00014 2.53084 R15 2.19570 0.00005 -0.00003 0.00006 0.00003 2.19573 R16 2.04406 -0.00002 0.00005 -0.00011 -0.00006 2.04399 R17 2.04156 -0.00002 0.00006 -0.00012 -0.00006 2.04150 R18 2.92397 -0.00001 -0.00006 -0.00006 -0.00012 2.92385 R19 2.05605 0.00000 0.00004 -0.00006 -0.00002 2.05603 R20 2.06540 -0.00004 0.00006 -0.00016 -0.00009 2.06531 R21 2.95754 0.00003 -0.00060 0.00050 -0.00010 2.95744 R22 2.78957 -0.00011 0.00028 -0.00033 -0.00004 2.78953 R23 2.64212 -0.00000 0.00004 -0.00006 -0.00002 2.64210 R24 2.63671 0.00003 -0.00003 0.00019 0.00017 2.63688 R25 2.62055 -0.00000 0.00005 -0.00004 0.00001 2.62056 R26 2.04770 -0.00002 0.00007 -0.00008 -0.00001 2.04768 R27 2.63967 0.00005 0.00000 0.00022 0.00023 2.63990 R28 2.60839 0.00003 -0.00014 0.00004 -0.00009 2.60830 R29 2.05906 -0.00001 0.00001 -0.00004 -0.00003 2.05903 R30 2.58332 -0.00003 -0.00010 -0.00007 -0.00018 2.58314 R31 2.61408 -0.00004 -0.00014 0.00009 -0.00005 2.61403 R32 2.05073 -0.00000 0.00001 -0.00001 -0.00000 2.05072 R33 2.64835 -0.00000 -0.00003 -0.00007 -0.00010 2.64824 R34 2.04395 -0.00001 0.00001 -0.00004 -0.00003 2.04392 R35 2.77951 0.00003 -0.00001 0.00012 0.00011 2.77962 R36 2.64729 0.00002 -0.00004 0.00010 0.00006 2.64735 R37 2.64845 0.00001 0.00004 0.00004 0.00009 2.64853 R38 2.61813 0.00002 -0.00006 0.00004 -0.00003 2.61810 R39 2.04987 -0.00003 0.00007 -0.00014 -0.00007 2.04980 R40 2.64720 0.00000 0.00002 0.00004 0.00005 2.64726 R41 2.04929 -0.00002 0.00005 -0.00008 -0.00004 2.04926 R42 2.64818 0.00002 -0.00001 0.00007 0.00006 2.64824 R43 2.70187 -0.00003 0.00001 -0.00013 -0.00012 2.70174 R44 2.61682 -0.00000 -0.00004 -0.00003 -0.00007 2.61674 R45 2.04959 -0.00002 0.00005 -0.00008 -0.00003 2.04956 R46 2.04884 -0.00001 0.00002 -0.00006 -0.00004 2.04881 A1 1.55454 0.00001 -0.00015 0.00008 -0.00007 1.55447 A2 1.90392 0.00003 -0.00039 0.00050 0.00011 1.90402 A3 1.78733 -0.00007 0.00037 -0.00064 -0.00027 1.78706 A4 1.78542 -0.00004 0.00039 -0.00066 -0.00028 1.78514 A5 1.91591 0.00003 -0.00025 0.00035 0.00010 1.91601 A6 2.11159 -0.00001 0.00000 -0.00018 -0.00018 2.11140 A7 2.25488 -0.00001 0.00024 -0.00015 0.00009 2.25497 A8 1.95772 -0.00001 -0.00006 0.00008 0.00002 1.95774 A9 2.01078 0.00006 -0.00044 0.00078 0.00034 2.01112 A10 2.15129 -0.00003 0.00021 -0.00038 -0.00017 2.15112 A11 2.12110 -0.00003 0.00022 -0.00041 -0.00019 2.12091 A12 1.92532 0.00003 -0.00007 0.00017 0.00010 1.92542 A13 2.21634 0.00001 -0.00001 0.00004 0.00003 2.21637 A14 2.14153 -0.00004 0.00008 -0.00021 -0.00013 2.14140 A15 1.95642 0.00003 -0.00004 0.00006 0.00001 1.95644 A16 1.87818 -0.00002 0.00007 -0.00001 0.00006 1.87824 A17 1.90962 0.00000 0.00004 0.00002 0.00006 1.90969 A18 1.92112 0.00002 -0.00010 0.00028 0.00018 1.92130 A19 1.88393 -0.00002 -0.00013 -0.00002 -0.00015 1.88378 A20 1.91454 -0.00001 0.00017 -0.00034 -0.00017 1.91437 A21 1.83750 0.00003 0.00003 -0.00005 -0.00002 1.83748 A22 1.95220 0.00007 -0.00002 0.00055 0.00053 1.95273 A23 1.95818 -0.00011 -0.00036 -0.00030 -0.00066 1.95752 A24 1.93195 -0.00006 0.00024 -0.00004 0.00020 1.93215 A25 1.94312 0.00003 0.00031 -0.00023 0.00007 1.94319 A26 1.84321 0.00003 -0.00018 0.00006 -0.00012 1.84309 A27 2.09244 0.00007 0.00041 0.00002 0.00044 2.09288 A28 2.12472 -0.00003 -0.00042 0.00011 -0.00031 2.12441 A29 2.06450 -0.00003 -0.00001 -0.00013 -0.00014 2.06436 A30 2.07622 0.00005 -0.00010 0.00030 0.00020 2.07642 A31 2.13650 -0.00001 0.00021 -0.00014 0.00006 2.13657 A32 2.06862 -0.00004 -0.00017 -0.00009 -0.00026 2.06836 A33 2.06567 -0.00002 0.00006 -0.00012 -0.00006 2.06560 A34 2.09001 0.00005 -0.00013 0.00031 0.00018 2.09019 A35 2.12603 -0.00004 0.00009 -0.00024 -0.00014 2.12589 A36 2.06779 -0.00001 -0.00005 -0.00011 -0.00016 2.06763 A37 2.06695 -0.00001 0.00006 -0.00005 0.00001 2.06695 A38 2.14666 0.00002 -0.00001 0.00016 0.00015 2.14681 A39 2.09471 0.00001 0.00005 0.00023 0.00028 2.09499 A40 2.05415 -0.00002 -0.00022 0.00017 -0.00004 2.05411 A41 2.09581 0.00001 0.00018 -0.00005 0.00013 2.09594 A42 2.13247 0.00001 0.00005 -0.00016 -0.00011 2.13236 A43 2.22946 -0.00010 -0.00033 0.00023 -0.00011 2.22935 A44 2.04276 0.00005 0.00010 -0.00008 0.00002 2.04278 A45 2.01092 0.00005 0.00024 -0.00015 0.00009 2.01101 A46 1.96703 0.00002 0.00009 -0.00007 0.00001 1.96704 A47 2.19027 -0.00007 -0.00016 0.00009 -0.00007 2.19020 A48 2.12459 0.00006 0.00008 -0.00001 0.00007 2.12466 A49 1.94773 0.00003 0.00000 0.00009 0.00009 1.94782 A50 2.10036 -0.00003 0.00015 -0.00021 -0.00006 2.10030 A51 2.23505 0.00000 -0.00015 0.00012 -0.00003 2.23502 A52 1.99770 -0.00004 0.00013 -0.00018 -0.00005 1.99765 A53 2.09708 0.00003 -0.00010 0.00014 0.00004 2.09712 A54 2.18835 0.00001 -0.00002 0.00004 0.00002 2.18836 A55 2.12267 -0.00001 0.00009 -0.00011 -0.00001 2.12266 A56 2.08034 0.00000 -0.00003 0.00005 0.00002 2.08036 A57 2.08017 0.00000 -0.00006 0.00005 -0.00001 2.08016 A58 2.10528 -0.00000 0.00004 -0.00003 0.00001 2.10530 A59 2.10784 0.00001 -0.00006 0.00012 0.00006 2.10790 A60 2.07004 -0.00001 0.00002 -0.00009 -0.00008 2.06997 A61 2.08956 -0.00002 0.00008 -0.00012 -0.00005 2.08951 A62 2.10012 -0.00000 0.00004 -0.00006 -0.00002 2.10009 A63 2.09351 0.00002 -0.00011 0.00019 0.00007 2.09358 A64 2.09640 0.00003 -0.00014 0.00021 0.00007 2.09647 A65 2.09232 -0.00002 0.00004 -0.00010 -0.00006 2.09227 A66 2.09446 -0.00001 0.00010 -0.00011 -0.00001 2.09445 A67 2.08909 -0.00002 0.00010 -0.00015 -0.00005 2.08904 A68 2.09315 0.00002 -0.00013 0.00020 0.00007 2.09322 A69 2.10094 -0.00000 0.00003 -0.00005 -0.00002 2.10092 A70 2.10586 0.00001 -0.00001 0.00004 0.00003 2.10588 A71 2.07795 0.00001 -0.00011 0.00013 0.00002 2.07797 A72 2.09938 -0.00001 0.00013 -0.00017 -0.00004 2.09933 A73 3.14102 0.00001 0.00074 -0.00038 0.00037 3.14138 A74 3.14198 -0.00004 -0.00004 -0.00157 -0.00161 3.14037 D1 -0.00544 -0.00001 0.00024 -0.00081 -0.00057 -0.00601 D2 3.08192 0.00001 0.00035 -0.00063 -0.00027 3.08165 D3 -0.00026 0.00000 -0.00016 0.00062 0.00045 0.00019 D4 3.13248 0.00001 -0.00016 0.00045 0.00029 3.13276 D5 -2.87536 0.00002 0.00143 0.00114 0.00257 -2.87279 D6 -0.77608 0.00001 0.00174 0.00136 0.00310 -0.77298 D7 1.29162 0.00003 0.00125 0.00162 0.00287 1.29450 D8 0.00133 0.00009 0.00022 0.00192 0.00214 0.00346 D9 3.13685 -0.00000 -0.00014 0.00009 -0.00005 3.13680 D10 -0.00478 -0.00004 -0.00008 -0.00097 -0.00105 -0.00583 D11 3.13699 -0.00002 -0.00030 -0.00016 -0.00046 3.13653 D12 -0.00544 0.00006 0.00019 0.00126 0.00146 -0.00398 D13 -3.10748 0.00005 0.00024 0.00096 0.00120 -3.10628 D14 0.00255 -0.00009 -0.00026 -0.00200 -0.00226 0.00029 D15 -3.13309 -0.00000 0.00010 -0.00021 -0.00011 -3.13321 D16 0.00677 -0.00001 -0.00008 -0.00017 -0.00025 0.00653 D17 -3.13499 -0.00003 0.00013 -0.00093 -0.00080 -3.13579 D18 3.10461 0.00000 -0.00014 0.00017 0.00003 3.10464 D19 -0.03715 -0.00002 0.00007 -0.00060 -0.00053 -0.03768 D20 1.78244 0.00002 -0.00003 0.00038 0.00035 1.78279 D21 -0.33227 -0.00001 0.00007 0.00001 0.00008 -0.33219 D22 -2.41146 0.00001 -0.00020 0.00041 0.00021 -2.41126 D23 -1.31113 0.00000 0.00004 -0.00000 0.00004 -1.31109 D24 2.85735 -0.00002 0.00015 -0.00038 -0.00023 2.85712 D25 0.77815 -0.00000 -0.00013 0.00003 -0.00010 0.77806 D26 0.00984 0.00001 -0.00024 0.00077 0.00053 0.01037 D27 -3.07984 0.00000 -0.00035 0.00059 0.00025 -3.07959 D28 -0.01024 -0.00001 0.00012 -0.00030 -0.00018 -0.01042 D29 -3.14095 -0.00001 0.00010 -0.00038 -0.00029 -3.14124 D30 1.14595 0.00005 -0.00045 0.00009 -0.00036 1.14559 D31 -0.96664 -0.00002 -0.00057 -0.00053 -0.00110 -0.96774 D32 -3.01124 -0.00004 -0.00069 -0.00044 -0.00113 -3.01237 D33 -3.04745 0.00006 -0.00045 0.00030 -0.00016 -3.04761 D34 1.12315 -0.00002 -0.00058 -0.00031 -0.00090 1.12225 D35 -0.92145 -0.00004 -0.00070 -0.00022 -0.00093 -0.92238 D36 -0.95830 0.00004 -0.00039 0.00004 -0.00035 -0.95864 D37 -3.07088 -0.00003 -0.00051 -0.00058 -0.00109 -3.07197 D38 1.16770 -0.00005 -0.00063 -0.00048 -0.00112 1.16658 D39 -0.04758 -0.00002 -0.00092 0.00045 -0.00046 -0.04804 D40 -3.12884 -0.00001 -0.00069 0.00046 -0.00023 -3.12907 D41 1.99561 0.00002 -0.00074 0.00072 -0.00002 1.99559 D42 -1.08565 0.00003 -0.00050 0.00072 0.00021 -1.08543 D43 -2.18244 0.00004 -0.00035 0.00045 0.00011 -2.18234 D44 1.01948 0.00005 -0.00011 0.00045 0.00034 1.01982 D45 0.10057 -0.00004 -0.00059 -0.00046 -0.00105 0.09952 D46 -3.03052 -0.00003 -0.00028 -0.00059 -0.00087 -3.03139 D47 -1.95377 -0.00002 -0.00060 -0.00005 -0.00065 -1.95441 D48 1.19832 -0.00002 -0.00028 -0.00018 -0.00046 1.19786 D49 2.23160 0.00001 -0.00095 0.00009 -0.00086 2.23074 D50 -0.89950 0.00002 -0.00063 -0.00004 -0.00068 -0.90018 D51 -3.10598 -0.00001 0.00026 -0.00053 -0.00026 -3.10624 D52 -0.03054 0.00001 -0.00078 0.00061 -0.00017 -0.03071 D53 -0.02265 -0.00002 0.00002 -0.00052 -0.00050 -0.02315 D54 3.05278 -0.00000 -0.00102 0.00062 -0.00040 3.05238 D55 0.05730 0.00004 -0.00083 0.00183 0.00101 0.05830 D56 -3.12590 0.00002 -0.00041 0.00092 0.00050 -3.12539 D57 -3.02489 0.00005 -0.00061 0.00183 0.00122 -3.02368 D58 0.07510 0.00003 -0.00020 0.00091 0.00071 0.07581 D59 3.13978 0.00001 -0.00015 0.00059 0.00044 3.14022 D60 -0.06031 -0.00000 0.00027 -0.00044 -0.00017 -0.06048 D61 0.06175 -0.00000 0.00084 -0.00050 0.00034 0.06209 D62 -3.13834 -0.00002 0.00126 -0.00153 -0.00027 -3.13861 D63 -3.10862 0.00000 0.00004 -0.00003 0.00001 -3.10861 D64 0.09520 -0.00000 0.00011 -0.00011 -0.00000 0.09520 D65 0.09228 0.00002 -0.00039 0.00103 0.00063 0.09291 D66 -2.98709 0.00001 -0.00032 0.00094 0.00062 -2.98647 D67 -0.03981 -0.00001 0.00022 -0.00065 -0.00043 -0.04025 D68 3.03653 -0.00001 0.00015 -0.00057 -0.00043 3.03610 D69 3.05557 -0.00004 0.00049 -0.00125 -0.00076 3.05481 D70 -0.04345 -0.00001 0.00008 -0.00032 -0.00024 -0.04370 D71 0.08293 -0.00001 -0.00026 0.00000 -0.00026 0.08267 D72 -3.11749 -0.00000 -0.00014 0.00019 0.00006 -3.11743 D73 -3.06900 -0.00002 -0.00057 0.00013 -0.00044 -3.06944 D74 0.01377 -0.00001 -0.00044 0.00032 -0.00012 0.01365 D75 0.00600 0.00000 0.00007 -0.00033 -0.00026 0.00574 D76 3.13606 0.00000 0.00009 -0.00024 -0.00015 3.13591 D77 -3.12589 -0.00000 0.00006 -0.00014 -0.00008 -3.12597 D78 0.00417 -0.00000 0.00009 -0.00005 0.00003 0.00421 D79 -3.06176 -0.00002 -0.00063 -0.00103 -0.00166 -3.06342 D80 0.07958 -0.00002 -0.00057 -0.00107 -0.00164 0.07794 D81 0.09198 -0.00002 -0.00066 -0.00112 -0.00178 0.09020 D82 -3.04987 -0.00002 -0.00059 -0.00117 -0.00176 -3.05163 D83 -3.13863 -0.00000 0.00006 -0.00006 -0.00000 -3.13864 D84 0.00981 -0.00000 0.00006 -0.00020 -0.00014 0.00967 D85 0.00321 -0.00000 -0.00001 -0.00002 -0.00002 0.00319 D86 -3.13152 -0.00000 -0.00001 -0.00016 -0.00016 -3.13169 D87 3.13898 0.00000 -0.00006 0.00007 0.00001 3.13899 D88 -0.00146 0.00000 -0.00010 0.00012 0.00003 -0.00143 D89 -0.00286 0.00000 0.00000 0.00003 0.00003 -0.00283 D90 3.13989 0.00000 -0.00003 0.00008 0.00004 3.13993 D91 -0.00121 -0.00000 0.00001 -0.00002 -0.00001 -0.00122 D92 -3.14051 -0.00000 0.00001 -0.00004 -0.00003 -3.14054 D93 3.13367 0.00000 0.00001 0.00011 0.00013 3.13380 D94 -0.00562 0.00000 0.00001 0.00010 0.00010 -0.00552 D95 -0.00117 0.00000 -0.00001 0.00005 0.00004 -0.00113 D96 3.14135 0.00000 -0.00003 0.00008 0.00005 3.14140 D97 3.13813 0.00000 -0.00001 0.00007 0.00006 3.13819 D98 -0.00254 0.00000 -0.00003 0.00010 0.00008 -0.00246 D99 0.00151 -0.00000 0.00001 -0.00004 -0.00003 0.00148 D100 -3.14098 0.00000 0.00001 -0.00000 0.00001 -3.14097 D101 -3.14100 -0.00000 0.00003 -0.00007 -0.00005 -3.14105 D102 -0.00031 -0.00000 0.00003 -0.00003 -0.00001 -0.00032 D103 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.14094 -0.00000 0.00003 -0.00005 -0.00002 3.14092 D105 -3.14016 -0.00000 -0.00000 -0.00004 -0.00004 -3.14021 D106 0.00026 -0.00000 0.00003 -0.00009 -0.00006 0.00020 Item Value Threshold Converged? Maximum Force 0.000143 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.006758 0.000006 NO RMS Displacement 0.001662 0.000004 NO Predicted change in Energy=-1.037210D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189352 5.351619 7.722035 2 9 0 -0.341576 7.424094 1.473670 3 9 0 2.969305 10.154546 4.814967 4 8 0 2.732956 5.924767 5.046112 5 1 0 1.785871 5.739886 4.992705 6 7 0 5.145030 6.089572 1.616434 7 7 0 4.907442 8.149045 2.520776 8 7 0 4.747541 7.194576 3.462503 9 7 0 1.886449 7.721829 8.748035 10 7 0 -0.109530 9.157576 15.939740 11 6 0 5.143127 7.435957 1.435520 12 6 0 4.887545 5.976773 2.905353 13 6 0 4.423378 7.541636 4.821781 14 6 0 2.925929 7.315689 5.138854 15 6 0 2.022283 8.098566 4.129009 16 6 0 1.202157 7.398104 3.239323 17 6 0 0.441404 8.110263 2.324370 18 6 0 0.418230 9.507014 2.314935 19 6 0 1.261677 10.184795 3.171848 20 6 0 2.060057 9.490411 4.037266 21 6 0 2.574738 7.838700 6.473829 22 6 0 2.208861 7.117591 7.596155 23 6 0 1.751809 5.499710 9.344378 24 6 0 1.637616 6.842893 9.727411 25 6 0 1.265767 7.317310 11.069143 26 6 0 1.089128 6.430305 12.138998 27 6 0 0.735349 6.899419 13.393677 28 6 0 0.553802 8.273730 13.595521 29 6 0 0.730737 9.169979 12.532827 30 6 0 1.083945 8.690501 11.282708 31 6 0 0.188477 8.761497 14.888837 32 1 0 5.327582 7.906079 0.479019 33 1 0 4.794643 5.061678 3.471971 34 1 0 1.182722 6.315529 3.196722 35 1 0 -0.306059 10.009455 1.674488 36 1 0 2.592759 8.916148 6.602018 37 1 0 1.587900 4.617799 9.948708 38 1 0 1.232189 5.363475 12.004854 39 1 0 0.600824 6.208575 14.218664 40 1 0 0.589961 10.233448 12.692624 41 1 0 1.222690 9.375273 10.453680 42 1 0 4.681659 8.588822 4.964780 43 1 0 5.009276 6.921363 5.504747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.052859 0.000000 3 F 5.668111 5.438894 0.000000 4 O 2.790084 4.946015 4.242678 0.000000 5 H 2.786178 4.443669 4.573984 0.966438 0.000000 6 N 6.823413 5.648378 5.611453 4.196183 4.775504 7 N 6.501284 5.401312 3.611332 4.006634 4.653889 8 N 5.299475 5.468751 3.708464 2.859857 3.637187 9 N 2.600446 7.613746 4.749707 4.201219 4.247436 10 N 9.343492 14.571410 11.585929 11.713322 11.623714 11 C 7.251863 5.484848 4.851483 4.596628 5.177006 12 C 5.556212 5.611432 4.977958 3.037731 3.746136 13 C 4.265973 5.824813 2.990263 2.349918 3.198744 14 C 3.327603 4.911406 2.857602 1.407304 1.950448 15 C 4.525867 3.618503 2.365258 2.464049 2.522942 16 C 5.025670 2.345489 3.633654 2.789006 2.482893 17 C 6.308742 1.344462 4.095418 4.175582 3.813960 18 C 7.045631 2.371410 3.630076 5.064561 4.819974 19 C 6.702565 3.616034 2.369969 4.881123 4.831927 20 C 5.542909 4.075479 1.368440 3.766216 3.880010 21 C 2.809291 5.803307 2.875873 2.393021 2.687203 22 C 1.770560 6.639541 4.187646 2.863603 2.975726 23 C 1.686823 8.368605 6.607977 4.429267 4.358428 24 C 2.559266 8.507599 6.072277 4.894618 4.863748 25 C 3.989997 9.729751 7.075780 6.353638 6.299355 26 C 4.677993 10.806653 8.428906 7.298409 7.213295 27 C 6.056181 11.980051 9.443552 8.638415 8.545434 28 C 6.761034 12.184533 9.298938 9.130100 9.052447 29 C 6.312777 11.247352 8.096044 8.401856 8.350586 30 C 5.004843 9.992653 6.894177 7.018807 6.983048 31 C 8.184975 13.492083 10.543076 10.554650 10.469729 32 H 8.296688 5.775897 5.423792 5.613913 6.132656 33 H 4.993461 5.996245 5.574299 2.733751 3.438794 34 H 4.735069 2.553686 4.533062 2.444619 1.980078 35 H 8.030899 2.593392 4.540008 6.106401 5.797927 36 H 3.758064 6.093972 2.206574 3.374738 3.650972 37 H 2.420394 9.133698 7.675881 5.201419 5.085296 38 H 4.388490 10.845678 8.812855 7.140830 7.044039 39 H 6.742699 12.837464 10.469475 9.421372 9.313556 40 H 7.148221 11.602809 8.229519 9.034728 8.995057 41 H 4.958438 9.321728 5.954243 6.590044 6.584486 42 H 4.928847 6.227145 2.325101 3.301703 4.062364 43 H 3.915665 6.718179 3.884681 2.526891 3.471082 6 7 8 9 10 6 N 0.000000 7 N 2.261794 0.000000 8 N 2.187922 1.350343 0.000000 9 N 8.008891 6.934527 6.033299 0.000000 10 N 15.562138 14.361606 13.532404 7.600390 0.000000 11 C 1.358487 1.319781 2.079281 8.010028 15.521816 12 C 1.319217 2.206142 1.346500 6.796229 14.317245 13 C 3.592147 2.428556 1.439851 4.678028 12.114765 14 C 4.339955 3.387507 2.478526 3.777785 11.369508 15 C 4.483373 3.303498 2.947618 4.636355 12.048216 16 C 4.460075 3.848293 3.558226 5.560482 12.888633 17 C 5.168023 4.470523 4.547157 6.595643 13.666700 18 C 5.874474 4.694622 5.040557 6.835740 13.639500 19 C 5.854109 4.226083 4.601862 6.127839 12.882331 20 C 5.190683 3.493795 3.581030 5.034816 12.103172 21 C 5.767160 4.600483 3.768826 2.378952 9.927145 22 C 6.740547 5.840009 4.851588 1.340104 8.896734 23 C 8.460674 7.971106 6.814942 2.304683 7.768100 24 C 8.868900 8.020809 7.003170 1.339262 6.855896 25 C 10.291245 9.328888 8.366528 2.436478 5.385233 26 C 11.282322 10.490175 9.447204 3.715156 4.829123 27 C 12.601769 11.712723 10.715084 4.856272 3.506498 28 C 13.013394 11.900407 11.019531 5.057535 2.591632 29 C 12.171381 10.896253 10.114727 4.213960 3.509025 30 C 10.802504 9.575163 8.764436 2.829647 4.830165 31 C 14.417464 13.251892 12.401670 6.455499 1.161931 32 H 2.150985 2.098648 3.121515 8.958346 16.436615 33 H 2.149966 3.232542 2.133440 6.585655 14.009731 34 H 4.271797 4.206213 3.681208 5.769747 13.119895 35 H 6.714404 5.599814 6.054701 7.750832 14.292016 36 H 6.273728 4.754234 4.178930 2.555516 9.723873 37 H 9.178566 8.869229 7.661199 3.341519 7.706057 38 H 11.124604 10.545834 9.417134 4.073912 5.628387 39 H 13.397021 12.615584 11.569895 5.819841 3.487594 40 H 12.672898 11.245082 10.569548 4.852720 3.491496 41 H 10.211635 8.832440 8.127519 2.466511 5.649695 42 H 4.203853 2.493498 2.050633 4.783084 11.988691 43 H 3.978603 3.228258 2.076996 4.572932 11.836043 11 12 13 14 15 11 C 0.000000 12 C 2.086852 0.000000 13 C 3.463520 2.517329 0.000000 14 C 4.317998 3.260239 1.547237 0.000000 15 C 4.175355 3.769492 2.560344 1.565011 0.000000 16 C 4.334326 3.964064 3.591802 2.566398 1.398140 17 C 4.832281 4.965632 4.734608 3.837386 2.399174 18 C 5.233287 5.725904 5.117441 4.366346 2.801353 19 C 5.063260 5.561061 4.439023 3.856244 2.418063 20 C 4.527160 4.649900 3.162037 2.587015 1.395377 21 C 5.669513 4.642184 2.496994 1.476155 2.422998 22 C 6.831156 5.520909 3.575060 2.567442 3.608079 23 C 8.820437 7.177846 5.635656 4.728929 5.833291 24 C 9.021961 7.606095 5.684533 4.789378 5.750373 25 C 10.385311 9.031156 7.003596 6.158285 7.024823 26 C 11.489590 9.994691 8.117508 7.291074 8.234914 27 C 12.755935 11.317992 9.353684 8.550674 9.430177 28 C 13.024184 11.761676 9.617073 8.835159 9.581334 29 C 12.067569 10.961928 8.703294 7.932723 8.569725 30 C 10.724642 9.592276 7.363102 6.559722 7.239218 31 C 14.397824 13.169655 10.989452 10.229672 10.935092 32 H 1.081634 3.130967 4.450841 5.275467 4.927928 33 H 3.147344 1.080317 2.847810 3.369148 4.164176 34 H 4.476829 3.731671 3.827010 2.794811 2.180193 35 H 6.031054 6.689625 6.193800 5.450133 3.885530 36 H 5.948785 5.250839 2.899947 2.193928 2.666394 37 H 9.646555 7.895778 6.547834 5.674824 6.795096 38 H 11.458684 9.825410 8.156263 7.336339 8.374600 39 H 13.621592 12.100443 10.231832 9.437944 10.363096 40 H 12.461126 11.505615 9.159209 8.427901 8.941185 41 H 10.022873 9.053077 6.732378 5.948973 6.501600 42 H 3.741353 3.332631 1.088005 2.175720 2.830397 43 H 4.103819 2.768378 1.092912 2.151675 3.492934 16 17 18 19 20 16 C 0.000000 17 C 1.386743 0.000000 18 C 2.432393 1.396974 0.000000 19 C 2.788144 2.386367 1.380251 0.000000 20 C 2.398010 2.731090 2.379558 1.366941 0.000000 21 C 3.541205 4.673636 4.972947 4.258095 2.988292 22 C 4.480416 5.648099 6.066877 5.466205 4.279967 23 C 6.416986 7.603463 8.200609 7.764687 6.647266 24 C 6.526344 7.605404 7.970524 7.367839 6.290116 25 C 7.830495 8.819263 9.063624 8.401771 7.402740 26 C 8.952856 9.978413 10.316417 9.722949 8.714644 27 C 10.177303 11.139215 11.385897 10.749721 9.798496 28 C 10.413353 11.272896 11.348612 10.621027 9.752403 29 C 9.472645 10.267390 10.228224 9.430783 8.604902 30 C 8.147411 9.000075 9.029442 8.249275 7.354528 31 C 11.772747 12.583875 12.598079 11.851809 11.035884 32 H 4.989634 5.227020 5.480449 5.382886 5.084088 33 H 4.291732 5.437053 6.344504 6.230430 5.235570 34 H 1.083587 2.128761 3.398172 3.870152 3.399427 35 H 3.397437 2.141956 1.089593 2.175000 3.383877 36 H 3.942835 4.855518 4.843220 3.891955 2.681698 37 H 7.272877 8.464177 9.140407 8.776315 7.675313 38 H 8.998620 10.093660 10.570051 10.063200 9.011073 39 H 11.059951 12.046413 12.353616 11.759218 10.796328 40 H 9.888320 10.584455 10.404501 9.544567 8.810705 41 H 7.480412 8.264160 8.179468 7.326795 6.471848 42 H 4.062259 5.018022 5.103096 4.178279 2.923345 43 H 4.455736 5.691549 6.159399 5.489709 4.177488 21 22 23 24 25 21 C 0.000000 22 C 1.383286 0.000000 23 C 3.793170 2.425431 0.000000 24 C 3.529253 2.223518 1.401390 0.000000 25 C 4.806471 3.604297 2.552395 1.470914 0.000000 26 C 6.023683 4.729015 3.019115 2.507353 1.400917 27 C 7.221488 5.985824 4.403317 3.776081 2.420627 28 C 7.415654 6.329950 5.215613 4.264296 2.793603 29 C 6.471793 5.546880 4.967864 3.756077 2.420952 30 C 5.106206 4.162950 3.792666 2.477732 1.401544 31 C 8.795349 7.743874 6.619992 5.693976 4.223304 32 H 6.597002 7.810362 9.857553 10.013939 11.357628 33 H 4.653062 5.284122 6.628414 7.229805 8.675129 34 H 3.872620 4.588167 6.227607 6.567719 7.936338 35 H 6.003735 7.053641 9.132350 8.868740 9.898375 36 H 1.085196 2.090573 4.460917 3.870241 4.926702 37 H 4.839715 3.488417 1.081595 2.236624 2.940494 38 H 6.206563 4.844320 2.714167 2.745869 2.166600 39 H 8.156968 6.875298 5.058253 4.652812 3.404545 40 H 6.953242 6.188974 5.913452 4.624493 3.405329 41 H 4.475299 3.772944 4.065772 2.666941 2.148455 42 H 2.697967 3.899152 6.107987 5.915836 7.109733 43 H 2.776257 3.500688 5.232108 5.404178 6.718120 26 27 28 29 30 26 C 0.000000 27 C 1.385441 0.000000 28 C 2.409615 1.400867 0.000000 29 C 2.790942 2.428276 1.401387 0.000000 30 C 2.416970 2.790284 2.409119 1.384721 0.000000 31 C 3.715810 2.449879 1.429702 2.451874 3.716325 32 H 12.493899 13.743739 13.963050 12.962357 11.633721 33 H 9.524775 10.876369 11.436270 10.746748 9.377913 34 H 8.943502 10.223451 10.600240 9.773179 8.428132 35 H 11.147323 12.169480 12.077380 10.939981 9.797430 36 H 6.252876 7.324192 7.312942 6.221418 4.923037 37 H 2.886403 4.219058 5.266349 5.304219 4.315140 38 H 1.084707 2.129508 3.385264 3.875523 3.407723 39 H 2.147701 1.084420 2.157634 3.410108 3.874688 40 H 3.875508 3.410038 2.158014 1.084582 2.147689 41 H 3.395728 3.874394 3.395875 2.146396 1.084181 42 H 8.308723 9.459056 9.572261 8.557036 7.271183 43 H 7.721527 8.972299 9.334922 8.529717 7.205755 31 32 33 34 35 31 C 0.000000 32 H 15.322695 0.000000 33 H 12.854970 4.163220 0.000000 34 H 11.986527 5.205346 3.833259 0.000000 35 H 13.282356 6.131170 7.329979 4.263655 0.000000 36 H 8.629940 6.781638 5.431614 4.510816 5.820568 37 H 6.597992 10.699206 7.240742 6.973935 10.055831 38 H 4.577471 12.493277 9.251609 8.859574 11.431002 39 H 2.671436 14.628794 11.592882 11.037810 13.138702 40 H 2.674169 13.305407 11.377478 10.289490 11.056779 41 H 4.595317 10.885887 8.950431 7.875726 8.933839 42 H 10.895201 4.583165 3.831708 4.531716 6.141787 43 H 10.709218 5.131172 2.763454 4.509604 7.242926 36 37 38 39 40 36 H 0.000000 37 H 5.539484 0.000000 38 H 6.607819 2.215920 0.000000 39 H 8.325386 4.662340 2.452299 0.000000 40 H 6.545377 6.329334 4.960052 4.304476 0.000000 41 H 4.113780 4.798118 4.301250 4.958810 2.479855 42 H 2.674172 7.083777 8.477285 10.390052 8.897548 43 H 3.320049 6.063086 7.677552 9.791572 9.064537 41 42 43 41 H 0.000000 42 H 6.535365 0.000000 43 H 6.697152 1.783063 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3171365 0.0584782 0.0553622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3843576756 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000298 -0.000307 0.000125 Rot= 1.000000 0.000006 0.000000 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2161. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 2294 1538. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2161. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2164 1831. Error on total polarization charges = 0.00861 SCF Done: E(RPBE1PBE) = -1753.09702249 A.U. after 8 cycles NFock= 8 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 0.000018033 0.000049777 0.000056349 2 9 -0.000011310 -0.000033261 -0.000037118 3 9 -0.000018759 -0.000015082 -0.000034589 4 8 -0.000048708 0.000036521 0.000044569 5 1 0.000045358 0.000010244 -0.000025551 6 7 -0.000098886 0.000037862 -0.000080693 7 7 -0.000114445 -0.000078069 -0.000055577 8 7 0.000053371 -0.000033284 0.000012513 9 7 0.000015905 0.000012381 -0.000014734 10 7 0.000032924 0.000000281 0.000029328 11 6 0.000168085 0.000067386 -0.000066315 12 6 -0.000001483 0.000025725 0.000123240 13 6 -0.000043951 -0.000024503 0.000046097 14 6 -0.000034907 -0.000012021 0.000033100 15 6 0.000027615 -0.000012728 0.000026424 16 6 0.000021044 0.000028397 0.000000427 17 6 -0.000005475 0.000035355 0.000013156 18 6 0.000001228 -0.000042737 -0.000003906 19 6 -0.000008830 0.000062078 0.000026462 20 6 0.000044085 -0.000015350 -0.000006042 21 6 0.000013185 -0.000053314 -0.000060087 22 6 -0.000030520 -0.000048446 -0.000005273 23 6 -0.000005882 -0.000003720 -0.000079561 24 6 -0.000007513 0.000008049 0.000072529 25 6 0.000000434 0.000031469 -0.000003401 26 6 0.000005411 -0.000018723 -0.000048762 27 6 -0.000006926 0.000031477 0.000048861 28 6 0.000040068 -0.000036334 -0.000012392 29 6 -0.000010171 0.000030151 0.000039137 30 6 0.000024338 -0.000057611 -0.000032279 31 6 -0.000064824 0.000012091 -0.000030222 32 1 -0.000001150 -0.000000016 -0.000016076 33 1 0.000001695 0.000010117 0.000017269 34 1 -0.000019539 -0.000003559 0.000018214 35 1 -0.000012178 -0.000008366 0.000003680 36 1 0.000002762 0.000001548 0.000010966 37 1 0.000007663 -0.000012186 -0.000008414 38 1 -0.000006760 0.000006637 0.000002868 39 1 0.000004040 0.000003491 -0.000005519 40 1 0.000004863 -0.000009453 -0.000002013 41 1 -0.000001878 0.000005695 0.000000326 42 1 0.000015548 0.000000568 -0.000007779 43 1 0.000006438 0.000011464 0.000010789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168085 RMS 0.000038011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121565 RMS 0.000023147 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= -7.58D-07 DEPred=-1.04D-06 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 8.72D-03 DXNew= 2.1213D-01 2.6160D-02 Trust test= 7.31D-01 RLast= 8.72D-03 DXMaxT set to 1.26D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00242 0.00546 0.00927 0.01154 0.01199 Eigenvalues --- 0.01301 0.01463 0.01569 0.01685 0.01724 Eigenvalues --- 0.01795 0.01800 0.01860 0.01983 0.02047 Eigenvalues --- 0.02065 0.02078 0.02080 0.02139 0.02147 Eigenvalues --- 0.02168 0.02181 0.02181 0.02211 0.02212 Eigenvalues --- 0.02215 0.02236 0.02285 0.02299 0.02332 Eigenvalues --- 0.02356 0.02472 0.02512 0.02526 0.03255 Eigenvalues --- 0.04416 0.04655 0.05485 0.06883 0.07491 Eigenvalues --- 0.07861 0.08402 0.09411 0.11884 0.12958 Eigenvalues --- 0.15855 0.15957 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16019 0.16053 Eigenvalues --- 0.16260 0.17414 0.20232 0.22038 0.22154 Eigenvalues --- 0.22964 0.23219 0.23528 0.23593 0.23668 Eigenvalues --- 0.23774 0.23998 0.24713 0.24925 0.24957 Eigenvalues --- 0.24998 0.25048 0.25354 0.25668 0.25873 Eigenvalues --- 0.27614 0.27935 0.29122 0.32560 0.34315 Eigenvalues --- 0.34399 0.34704 0.34948 0.35101 0.35291 Eigenvalues --- 0.35363 0.35376 0.35440 0.35520 0.35636 Eigenvalues --- 0.35796 0.35818 0.35863 0.36275 0.37520 Eigenvalues --- 0.40154 0.41061 0.41692 0.42285 0.42479 Eigenvalues --- 0.43702 0.43839 0.44427 0.45517 0.45851 Eigenvalues --- 0.46689 0.46715 0.46870 0.47001 0.48472 Eigenvalues --- 0.48907 0.49620 0.51530 0.52275 0.53075 Eigenvalues --- 0.53335 0.54041 0.54423 0.55941 0.57305 Eigenvalues --- 0.60110 0.67041 1.26712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-9.90655078D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20707 -0.02848 -0.07472 -0.02745 -0.06168 RFO-DIIS coefs: -0.01475 Iteration 1 RMS(Cart)= 0.00197270 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34587 -0.00005 0.00027 -0.00030 -0.00003 3.34584 R2 3.18763 -0.00006 0.00020 -0.00031 -0.00011 3.18752 R3 2.54066 0.00005 -0.00019 0.00019 -0.00001 2.54066 R4 2.58598 -0.00004 0.00002 -0.00004 -0.00002 2.58596 R5 1.82630 -0.00005 0.00006 -0.00019 -0.00013 1.82618 R6 2.65942 -0.00005 0.00040 -0.00019 0.00020 2.65962 R7 2.56717 0.00000 0.00001 0.00003 0.00004 2.56721 R8 2.49296 0.00012 -0.00013 0.00017 0.00004 2.49300 R9 2.55178 0.00005 0.00005 -0.00001 0.00004 2.55182 R10 2.49402 0.00001 -0.00003 0.00002 -0.00001 2.49401 R11 2.54452 -0.00007 0.00011 -0.00014 -0.00004 2.54448 R12 2.72092 0.00005 -0.00014 0.00019 0.00005 2.72097 R13 2.53243 0.00001 -0.00007 0.00006 -0.00001 2.53242 R14 2.53084 0.00003 -0.00003 0.00007 0.00004 2.53088 R15 2.19573 0.00002 -0.00001 0.00003 0.00002 2.19575 R16 2.04399 0.00001 -0.00000 -0.00000 -0.00000 2.04399 R17 2.04150 0.00000 0.00001 -0.00003 -0.00002 2.04148 R18 2.92385 -0.00000 -0.00010 0.00005 -0.00005 2.92380 R19 2.05603 0.00000 0.00000 -0.00002 -0.00001 2.05602 R20 2.06531 0.00000 0.00001 -0.00003 -0.00003 2.06528 R21 2.95744 -0.00002 -0.00033 0.00011 -0.00022 2.95722 R22 2.78953 -0.00006 0.00022 -0.00028 -0.00006 2.78946 R23 2.64210 -0.00001 0.00001 -0.00003 -0.00002 2.64208 R24 2.63688 0.00000 0.00010 -0.00003 0.00008 2.63695 R25 2.62056 -0.00000 0.00003 -0.00003 -0.00000 2.62056 R26 2.04768 0.00000 0.00004 -0.00003 0.00001 2.04769 R27 2.63990 -0.00002 0.00011 -0.00005 0.00006 2.63996 R28 2.60830 0.00004 -0.00016 0.00021 0.00005 2.60835 R29 2.05903 0.00000 -0.00001 0.00000 -0.00000 2.05903 R30 2.58314 0.00003 -0.00015 0.00012 -0.00003 2.58311 R31 2.61403 -0.00000 -0.00006 0.00001 -0.00005 2.61398 R32 2.05072 0.00000 -0.00001 0.00002 0.00001 2.05074 R33 2.64824 0.00002 -0.00009 0.00011 0.00002 2.64827 R34 2.04392 0.00000 -0.00001 0.00000 -0.00000 2.04392 R35 2.77962 -0.00002 0.00004 -0.00003 0.00002 2.77964 R36 2.64735 -0.00001 -0.00000 0.00001 0.00001 2.64736 R37 2.64853 -0.00004 0.00007 -0.00008 -0.00000 2.64853 R38 2.61810 0.00004 -0.00006 0.00010 0.00003 2.61814 R39 2.04980 -0.00001 0.00002 -0.00006 -0.00004 2.04976 R40 2.64726 -0.00002 0.00004 -0.00005 -0.00001 2.64725 R41 2.04926 -0.00001 0.00002 -0.00004 -0.00002 2.04923 R42 2.64824 -0.00001 0.00002 0.00000 0.00002 2.64826 R43 2.70174 0.00001 -0.00004 0.00001 -0.00003 2.70171 R44 2.61674 0.00003 -0.00007 0.00007 0.00000 2.61675 R45 2.04956 -0.00001 0.00003 -0.00005 -0.00003 2.04954 R46 2.04881 0.00000 -0.00000 -0.00001 -0.00001 2.04879 A1 1.55447 0.00001 -0.00011 0.00009 -0.00001 1.55445 A2 1.90402 0.00000 -0.00019 0.00022 0.00003 1.90405 A3 1.78706 0.00004 0.00008 -0.00006 0.00001 1.78707 A4 1.78514 0.00008 0.00005 0.00003 0.00008 1.78522 A5 1.91601 -0.00003 -0.00007 0.00001 -0.00006 1.91595 A6 2.11140 0.00005 -0.00012 0.00015 0.00003 2.11144 A7 2.25497 -0.00002 0.00019 -0.00017 0.00001 2.25498 A8 1.95774 -0.00001 -0.00000 0.00001 0.00001 1.95775 A9 2.01112 -0.00008 -0.00005 -0.00001 -0.00007 2.01106 A10 2.15112 0.00003 0.00003 -0.00001 0.00002 2.15114 A11 2.12091 0.00005 0.00002 0.00004 0.00006 2.12097 A12 1.92542 -0.00000 -0.00000 0.00004 0.00003 1.92545 A13 2.21637 0.00002 -0.00001 0.00010 0.00009 2.21646 A14 2.14140 -0.00002 0.00002 -0.00014 -0.00012 2.14128 A15 1.95644 0.00001 -0.00007 0.00007 -0.00000 1.95643 A16 1.87824 -0.00002 0.00009 -0.00016 -0.00007 1.87817 A17 1.90969 0.00001 0.00006 0.00005 0.00010 1.90979 A18 1.92130 0.00001 -0.00002 0.00012 0.00010 1.92140 A19 1.88378 -0.00000 -0.00010 0.00008 -0.00003 1.88375 A20 1.91437 -0.00001 0.00005 -0.00016 -0.00011 1.91426 A21 1.83748 0.00002 -0.00007 0.00010 0.00002 1.83751 A22 1.95273 -0.00001 0.00001 0.00019 0.00020 1.95293 A23 1.95752 -0.00003 -0.00028 -0.00013 -0.00042 1.95710 A24 1.93215 -0.00002 0.00026 -0.00006 0.00020 1.93235 A25 1.94319 0.00001 0.00023 -0.00014 0.00009 1.94328 A26 1.84309 0.00002 -0.00012 0.00004 -0.00008 1.84301 A27 2.09288 -0.00004 0.00030 -0.00009 0.00021 2.09308 A28 2.12441 0.00005 -0.00027 0.00020 -0.00006 2.12435 A29 2.06436 -0.00001 -0.00004 -0.00010 -0.00013 2.06423 A30 2.07642 0.00003 0.00003 0.00007 0.00010 2.07652 A31 2.13657 -0.00001 0.00011 -0.00003 0.00008 2.13664 A32 2.06836 -0.00001 -0.00017 0.00001 -0.00016 2.06820 A33 2.06560 -0.00001 0.00002 -0.00006 -0.00004 2.06556 A34 2.09019 0.00002 -0.00001 0.00012 0.00011 2.09029 A35 2.12589 -0.00001 -0.00000 -0.00007 -0.00007 2.12582 A36 2.06763 0.00001 -0.00014 0.00018 0.00004 2.06768 A37 2.06695 -0.00002 0.00007 -0.00017 -0.00010 2.06686 A38 2.14681 0.00000 0.00006 -0.00001 0.00005 2.14686 A39 2.09499 -0.00003 0.00025 -0.00034 -0.00010 2.09489 A40 2.05411 0.00000 -0.00003 -0.00007 -0.00011 2.05400 A41 2.09594 -0.00001 0.00013 -0.00014 -0.00000 2.09594 A42 2.13236 0.00001 -0.00010 0.00022 0.00012 2.13248 A43 2.22935 -0.00003 -0.00007 -0.00005 -0.00012 2.22923 A44 2.04278 0.00002 -0.00000 0.00004 0.00004 2.04282 A45 2.01101 0.00000 0.00007 0.00001 0.00008 2.01108 A46 1.96704 0.00001 0.00002 -0.00001 0.00002 1.96706 A47 2.19020 -0.00002 -0.00002 -0.00007 -0.00009 2.19011 A48 2.12466 0.00002 -0.00000 0.00007 0.00007 2.12473 A49 1.94782 0.00001 0.00002 0.00006 0.00008 1.94790 A50 2.10030 -0.00002 0.00008 -0.00016 -0.00008 2.10022 A51 2.23502 0.00001 -0.00010 0.00011 0.00001 2.23503 A52 1.99765 -0.00003 0.00007 -0.00016 -0.00009 1.99756 A53 2.09712 0.00000 -0.00006 0.00009 0.00003 2.09715 A54 2.18836 0.00002 -0.00001 0.00007 0.00005 2.18842 A55 2.12266 0.00000 0.00004 -0.00003 0.00001 2.12267 A56 2.08036 -0.00001 -0.00000 -0.00001 -0.00001 2.08035 A57 2.08016 0.00000 -0.00004 0.00004 -0.00000 2.08016 A58 2.10530 -0.00000 0.00003 -0.00003 -0.00000 2.10530 A59 2.10790 0.00000 -0.00001 0.00006 0.00005 2.10795 A60 2.06997 -0.00000 -0.00001 -0.00003 -0.00005 2.06992 A61 2.08951 -0.00000 0.00003 -0.00005 -0.00002 2.08949 A62 2.10009 -0.00000 0.00001 -0.00002 -0.00001 2.10008 A63 2.09358 0.00000 -0.00004 0.00007 0.00003 2.09361 A64 2.09647 0.00000 -0.00006 0.00009 0.00003 2.09650 A65 2.09227 0.00000 0.00001 -0.00003 -0.00002 2.09224 A66 2.09445 -0.00001 0.00005 -0.00006 -0.00001 2.09444 A67 2.08904 -0.00001 0.00004 -0.00007 -0.00003 2.08901 A68 2.09322 0.00000 -0.00005 0.00008 0.00003 2.09325 A69 2.10092 0.00000 0.00001 -0.00001 -0.00000 2.10092 A70 2.10588 0.00001 0.00000 0.00002 0.00002 2.10590 A71 2.07797 0.00000 -0.00006 0.00008 0.00002 2.07798 A72 2.09933 -0.00001 0.00006 -0.00009 -0.00003 2.09930 A73 3.14138 -0.00002 -0.00001 -0.00018 -0.00019 3.14119 A74 3.14037 0.00006 -0.00021 0.00210 0.00188 3.14226 D1 -0.00601 0.00002 -0.00012 0.00070 0.00058 -0.00543 D2 3.08165 0.00002 -0.00007 0.00067 0.00060 3.08225 D3 0.00019 -0.00002 0.00013 -0.00072 -0.00059 -0.00040 D4 3.13276 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-0.00014 -0.00001 -0.00014 -2.41140 D23 -1.31109 0.00000 0.00011 0.00002 0.00013 -1.31095 D24 2.85712 -0.00000 0.00012 -0.00007 0.00005 2.85717 D25 0.77806 0.00001 -0.00002 0.00019 0.00017 0.77822 D26 0.01037 -0.00002 0.00008 -0.00048 -0.00040 0.00997 D27 -3.07959 -0.00001 0.00003 -0.00044 -0.00041 -3.08000 D28 -0.01042 0.00000 0.00002 -0.00008 -0.00006 -0.01048 D29 -3.14124 0.00000 -0.00005 0.00010 0.00005 -3.14119 D30 1.14559 0.00001 0.00021 0.00008 0.00029 1.14587 D31 -0.96774 0.00002 0.00011 -0.00018 -0.00007 -0.96781 D32 -3.01237 -0.00000 -0.00005 -0.00010 -0.00015 -3.01252 D33 -3.04761 0.00000 0.00027 0.00000 0.00027 -3.04734 D34 1.12225 0.00001 0.00016 -0.00026 -0.00009 1.12216 D35 -0.92238 -0.00002 0.00001 -0.00018 -0.00017 -0.92255 D36 -0.95864 -0.00000 0.00025 -0.00007 0.00018 -0.95847 D37 -3.07197 0.00001 0.00015 -0.00033 -0.00018 -3.07215 D38 1.16658 -0.00002 -0.00001 -0.00025 -0.00026 1.16633 D39 -0.04804 0.00001 -0.00089 0.00125 0.00036 -0.04768 D40 -3.12907 0.00000 -0.00072 0.00088 0.00016 -3.12891 D41 1.99559 0.00002 -0.00081 0.00146 0.00064 1.99624 D42 -1.08543 0.00001 -0.00064 0.00109 0.00044 -1.08499 D43 -2.18234 0.00003 -0.00047 0.00128 0.00081 -2.18152 D44 1.01982 0.00003 -0.00030 0.00091 0.00061 1.02043 D45 0.09952 -0.00000 -0.00032 -0.00066 -0.00098 0.09854 D46 -3.03139 0.00000 -0.00022 -0.00057 -0.00080 -3.03219 D47 -1.95441 -0.00001 -0.00020 -0.00060 -0.00080 -1.95522 D48 1.19786 -0.00001 -0.00010 -0.00052 -0.00061 1.19724 D49 2.23074 -0.00001 -0.00056 -0.00048 -0.00104 2.22970 D50 -0.90018 -0.00001 -0.00046 -0.00039 -0.00085 -0.90103 D51 -3.10624 -0.00001 0.00008 -0.00041 -0.00033 -3.10658 D52 -0.03071 0.00000 -0.00054 0.00040 -0.00013 -0.03085 D53 -0.02315 -0.00000 -0.00010 -0.00004 -0.00014 -0.02329 D54 3.05238 0.00001 -0.00071 0.00077 0.00006 3.05244 D55 0.05830 0.00001 -0.00009 0.00051 0.00042 0.05873 D56 -3.12539 0.00001 -0.00014 0.00083 0.00069 -3.12470 D57 -3.02368 0.00001 0.00007 0.00015 0.00021 -3.02346 D58 0.07581 0.00001 0.00001 0.00047 0.00048 0.07629 D59 3.14022 -0.00001 0.00007 -0.00011 -0.00004 3.14018 D60 -0.06048 -0.00001 0.00011 -0.00037 -0.00026 -0.06074 D61 0.06209 -0.00002 0.00065 -0.00089 -0.00024 0.06185 D62 -3.13861 -0.00002 0.00069 -0.00115 -0.00046 -3.13907 D63 -3.10861 0.00001 -0.00000 0.00011 0.00011 -3.10850 D64 0.09520 0.00001 0.00008 0.00014 0.00022 0.09542 D65 0.09291 0.00001 -0.00005 0.00039 0.00033 0.09324 D66 -2.98647 0.00001 0.00003 0.00041 0.00045 -2.98602 D67 -0.04025 0.00000 -0.00003 0.00003 -0.00000 -0.04025 D68 3.03610 -0.00000 -0.00012 -0.00001 -0.00013 3.03597 D69 3.05481 -0.00001 -0.00001 -0.00014 -0.00014 3.05467 D70 -0.04370 -0.00001 0.00005 -0.00047 -0.00041 -0.04411 D71 0.08267 0.00000 -0.00009 0.00003 -0.00006 0.08261 D72 -3.11743 -0.00000 -0.00003 -0.00001 -0.00004 -3.11747 D73 -3.06944 -0.00000 -0.00019 -0.00006 -0.00025 -3.06969 D74 0.01365 -0.00001 -0.00013 -0.00010 -0.00023 0.01342 D75 0.00574 0.00001 -0.00011 0.00063 0.00051 0.00625 D76 3.13591 0.00001 -0.00004 0.00044 0.00040 3.13631 D77 -3.12597 -0.00000 0.00003 -0.00013 -0.00010 -3.12607 D78 0.00421 -0.00001 0.00010 -0.00032 -0.00022 0.00399 D79 -3.06342 -0.00002 -0.00086 -0.00092 -0.00178 -3.06519 D80 0.07794 -0.00002 -0.00080 -0.00096 -0.00176 0.07618 D81 0.09020 -0.00001 -0.00094 -0.00071 -0.00165 0.08854 D82 -3.05163 -0.00001 -0.00088 -0.00075 -0.00164 -3.05327 D83 -3.13864 -0.00000 0.00005 -0.00009 -0.00004 -3.13868 D84 0.00967 -0.00000 0.00000 -0.00017 -0.00017 0.00950 D85 0.00319 -0.00000 -0.00001 -0.00005 -0.00006 0.00313 D86 -3.13169 -0.00000 -0.00006 -0.00013 -0.00019 -3.13187 D87 3.13899 0.00000 -0.00004 0.00007 0.00003 3.13901 D88 -0.00143 0.00000 -0.00006 0.00009 0.00004 -0.00140 D89 -0.00283 0.00000 0.00001 0.00003 0.00004 -0.00279 D90 3.13993 0.00000 -0.00000 0.00005 0.00005 3.13998 D91 -0.00122 0.00000 0.00001 0.00005 0.00005 -0.00117 D92 -3.14054 -0.00000 -0.00001 -0.00002 -0.00003 -3.14057 D93 3.13380 0.00000 0.00005 0.00013 0.00018 3.13398 D94 -0.00552 0.00000 0.00003 0.00006 0.00009 -0.00543 D95 -0.00113 -0.00000 -0.00001 -0.00003 -0.00003 -0.00117 D96 3.14140 -0.00000 -0.00002 -0.00008 -0.00010 3.14130 D97 3.13819 0.00000 0.00001 0.00004 0.00005 3.13825 D98 -0.00246 -0.00000 -0.00001 -0.00001 -0.00001 -0.00247 D99 0.00148 0.00000 0.00001 0.00001 0.00002 0.00150 D100 -3.14097 0.00000 0.00001 0.00001 0.00002 -3.14095 D101 -3.14105 0.00000 0.00003 0.00006 0.00009 -3.14096 D102 -0.00032 0.00000 0.00003 0.00006 0.00009 -0.00024 D103 0.00052 -0.00000 -0.00001 -0.00001 -0.00002 0.00050 D104 3.14092 -0.00000 0.00000 -0.00004 -0.00003 3.14089 D105 -3.14021 -0.00000 -0.00001 -0.00001 -0.00002 -3.14023 D106 0.00020 -0.00000 0.00000 -0.00004 -0.00003 0.00016 Item Value Threshold Converged? Maximum Force 0.000122 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.010495 0.000006 NO RMS Displacement 0.001973 0.000004 NO Predicted change in Energy=-4.840685D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189589 5.352183 7.721534 2 9 0 -0.343440 7.422121 1.476245 3 9 0 2.969933 10.154605 4.813302 4 8 0 2.734624 5.924993 5.047125 5 1 0 1.787779 5.739729 4.992034 6 7 0 5.145391 6.089739 1.616326 7 7 0 4.907303 8.149410 2.519997 8 7 0 4.748227 7.195244 3.462198 9 7 0 1.887193 7.722265 8.747962 10 7 0 -0.108530 9.157115 15.939961 11 6 0 5.143596 7.436096 1.435032 12 6 0 4.888512 5.977322 2.905422 13 6 0 4.424213 7.542665 4.821447 14 6 0 2.926961 7.316172 5.138933 15 6 0 2.022557 8.098197 4.129287 16 6 0 1.201801 7.397289 3.240550 17 6 0 0.440049 8.108885 2.325991 18 6 0 0.416316 9.505654 2.316304 19 6 0 1.260421 10.184001 3.172164 20 6 0 2.059970 9.490043 4.036817 21 6 0 2.575762 7.839281 6.473830 22 6 0 2.209576 7.118158 7.596012 23 6 0 1.750965 5.500075 9.343544 24 6 0 1.637528 6.843203 9.727043 25 6 0 1.265509 7.317443 11.068799 26 6 0 1.085960 6.430045 12.137851 27 6 0 0.732122 6.899029 13.392581 28 6 0 0.553398 8.273588 13.595233 29 6 0 0.733233 9.170236 12.533351 30 6 0 1.086486 8.690869 11.283200 31 6 0 0.187910 8.761200 14.888542 32 1 0 5.327578 7.905936 0.478303 33 1 0 4.796107 5.062461 3.472476 34 1 0 1.182362 6.314694 3.198373 35 1 0 -0.308972 10.007587 1.676594 36 1 0 2.593876 8.916737 6.602004 37 1 0 1.586429 4.618045 9.947525 38 1 0 1.226635 5.362999 12.003071 39 1 0 0.595312 6.207876 14.216917 40 1 0 0.594660 10.233886 12.693775 41 1 0 1.227428 9.375944 10.454802 42 1 0 4.682161 8.589992 4.963953 43 1 0 5.010512 6.922987 5.504585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.050142 0.000000 3 F 5.668333 5.438828 0.000000 4 O 2.788842 4.946418 4.242600 0.000000 5 H 2.786003 4.442219 4.573900 0.966372 0.000000 6 N 6.823073 5.649967 5.610384 4.196346 4.774042 7 N 6.501264 5.402654 3.610188 4.006861 4.652845 8 N 5.299570 5.469968 3.707510 2.860092 3.636369 9 N 2.600440 7.612074 4.750805 4.200538 4.248214 10 N 9.343522 14.569299 11.587686 11.712559 11.624613 11 C 7.251825 5.487209 4.850548 4.597151 5.176045 12 C 5.556071 5.612781 4.977011 3.037904 3.744990 13 C 4.266411 5.825411 2.989520 2.350000 3.198510 14 C 3.327281 4.911418 2.857373 1.407410 1.950510 15 C 4.524680 3.618515 2.365209 2.464200 2.522266 16 C 5.023684 2.345454 3.633542 2.789430 2.481648 17 C 6.306519 1.344458 4.095363 4.176007 3.812750 18 C 7.043602 2.371505 3.630027 5.064886 4.818987 19 C 6.701237 3.616143 2.369943 4.881383 4.831313 20 C 5.542186 4.075440 1.368431 3.766359 3.879611 21 C 2.809190 5.802725 2.876360 2.392744 2.687891 22 C 1.770543 6.637909 4.188272 2.862891 2.976354 23 C 1.686765 8.365116 6.608601 4.428019 4.358259 24 C 2.559292 8.505001 6.073346 4.893706 4.864210 25 C 3.990032 9.727115 7.077131 6.352777 6.299922 26 C 4.677995 10.802649 8.430344 7.297367 7.213306 27 C 6.056213 11.976206 9.445136 8.637442 8.545617 28 C 6.761070 12.181920 9.300547 9.129282 9.053130 29 C 6.312851 11.246098 8.097590 8.401235 8.351761 30 C 5.004910 9.991535 6.895612 7.018195 6.984255 31 C 8.184994 13.489447 10.544747 10.553830 10.470422 32 H 8.296567 5.778443 5.422842 5.614417 6.131590 33 H 4.993232 5.997322 5.573388 2.733714 3.437701 34 H 4.732855 2.553466 4.533026 2.445255 1.978468 35 H 8.028505 2.593446 4.540019 6.106679 5.796820 36 H 3.758036 6.093858 2.207530 3.374609 3.651736 37 H 2.420288 9.129612 7.676446 5.200037 5.084840 38 H 4.388503 10.840626 8.814269 7.139682 7.043539 39 H 6.742695 12.832785 10.471077 9.420285 9.313410 40 H 7.148287 11.602544 8.231042 9.034228 8.996543 41 H 4.958544 9.321992 5.955598 6.589664 6.586189 42 H 4.929561 6.227735 2.324314 3.301823 4.062294 43 H 3.916617 6.718739 3.883966 2.526841 3.471140 6 7 8 9 10 6 N 0.000000 7 N 2.261759 0.000000 8 N 2.187949 1.350363 0.000000 9 N 8.008822 6.934772 6.033454 0.000000 10 N 15.562102 14.362085 13.532613 7.600432 0.000000 11 C 1.358509 1.319773 2.079358 8.010306 15.522233 12 C 1.319240 2.206099 1.346481 6.796176 14.317148 13 C 3.592198 2.428618 1.439877 4.678274 12.115015 14 C 4.339854 3.387457 2.478523 3.777713 11.369498 15 C 4.483410 3.303663 2.947814 4.635926 12.048024 16 C 4.460907 3.849107 3.559085 5.559403 12.887553 17 C 5.169219 4.471649 4.548198 6.594347 13.665282 18 C 5.875593 4.695727 5.041480 6.834485 13.638218 19 C 5.854622 4.226656 4.602344 6.127194 12.881971 20 C 5.190440 3.493615 3.580924 5.034856 12.103639 21 C 5.767082 4.600550 3.768862 2.378969 9.927223 22 C 6.740423 5.840132 4.851712 1.340098 8.896766 23 C 8.460480 7.971338 6.815233 2.304648 7.768165 24 C 8.868852 8.021167 7.003475 1.339285 6.855893 25 C 10.291258 9.329354 8.366878 2.436526 5.385220 26 C 11.282609 10.491043 9.447999 3.715260 4.829054 27 C 12.602066 11.713610 10.715846 4.856377 3.506393 28 C 13.013447 11.900956 11.019883 5.057569 2.591625 29 C 12.171197 10.896431 10.114672 4.213955 3.509092 30 C 10.802270 9.575257 8.764321 2.829622 4.830204 31 C 14.417526 13.252466 12.402018 6.455515 1.161941 32 H 2.151014 2.098672 3.121595 8.958640 16.437140 33 H 2.150021 3.232466 2.133345 6.585369 14.009277 34 H 4.273064 4.207323 3.682440 5.768534 13.118454 35 H 6.715895 5.601221 6.055817 7.749199 14.290106 36 H 6.273685 4.754315 4.178893 2.555640 9.724106 37 H 9.178288 8.869437 7.661487 3.341496 7.706189 38 H 11.125164 10.547042 9.418346 4.074090 5.628240 39 H 13.397465 12.616686 11.570894 5.819949 3.487447 40 H 12.672529 11.244985 10.569176 4.852662 3.491653 41 H 10.211182 8.832156 8.126991 2.466424 5.649748 42 H 4.203861 2.493536 2.050599 4.783672 11.989375 43 H 3.978826 3.228395 2.077081 4.573123 11.836088 11 12 13 14 15 11 C 0.000000 12 C 2.086896 0.000000 13 C 3.463622 2.517344 0.000000 14 C 4.318187 3.260180 1.547211 0.000000 15 C 4.175916 3.769569 2.560401 1.564894 0.000000 16 C 4.335799 3.964903 3.592257 2.566440 1.398129 17 C 4.834234 4.966702 4.735132 3.837417 2.399234 18 C 5.235159 5.726843 5.117842 4.366280 2.801402 19 C 5.064352 5.561505 4.439185 3.856160 2.418163 20 C 4.527332 4.649722 3.161893 2.586899 1.395416 21 C 5.669728 4.642116 2.497023 1.476121 2.422800 22 C 6.831342 5.520855 3.575337 2.567311 3.607442 23 C 8.820583 7.177839 5.636292 4.728628 5.832021 24 C 9.022277 7.606126 5.685045 4.789268 5.749620 25 C 10.385717 9.031213 7.004110 6.158225 7.024211 26 C 11.490295 9.995104 8.118598 7.291046 8.233896 27 C 12.756666 11.318376 9.354686 8.550674 9.429308 28 C 13.024662 11.761722 9.617525 8.835126 9.580884 29 C 12.067777 10.961663 8.703206 7.932680 8.569710 30 C 10.724785 9.591971 7.362951 6.559661 7.239197 31 C 14.398322 13.169693 10.989882 10.229632 10.934674 32 H 1.081632 3.131012 4.450947 5.275628 4.928469 33 H 3.147391 1.080305 2.847707 3.368976 4.164093 34 H 4.478648 3.732987 3.827778 2.795060 2.180232 35 H 6.033359 6.690807 6.194270 5.450024 3.885550 36 H 5.949031 5.250736 2.899757 2.193929 2.666598 37 H 9.646626 7.895733 6.548519 5.674458 6.793641 38 H 11.459658 9.826187 8.157890 7.336374 8.373248 39 H 13.622482 12.101018 10.233133 9.437939 10.361980 40 H 12.461130 11.505101 9.158696 8.427830 8.941506 41 H 10.022756 9.052475 6.731644 5.948910 6.502077 42 H 3.741348 3.332592 1.087998 2.175767 2.830551 43 H 4.103932 2.768540 1.092898 2.151623 3.492912 16 17 18 19 20 16 C 0.000000 17 C 1.386742 0.000000 18 C 2.432369 1.397004 0.000000 19 C 2.788167 2.386446 1.380277 0.000000 20 C 2.397940 2.731057 2.379498 1.366924 0.000000 21 C 3.540795 4.673171 4.972427 4.257797 2.988326 22 C 4.479239 5.646760 6.065578 5.465411 4.279730 23 C 6.414634 7.600686 8.198051 7.763100 6.646553 24 C 6.524681 7.603386 7.968630 7.366789 6.289904 25 C 7.828916 8.817282 9.061764 8.400835 7.402711 26 C 8.950472 9.975385 10.313611 9.721428 8.714301 27 C 10.175097 11.136358 11.383239 10.748352 9.798309 28 C 10.411906 11.271016 11.346851 10.620260 9.752581 29 C 9.472014 10.266578 10.227463 9.430667 8.605440 30 C 8.146832 8.999344 9.028745 8.249158 7.355027 31 C 11.771319 12.582003 12.596331 11.851083 11.036112 32 H 4.991068 5.229061 5.482503 5.384071 5.084258 33 H 4.292347 5.437864 6.345177 6.230684 5.235304 34 H 1.083591 2.128662 3.398102 3.870183 3.399416 35 H 3.397359 2.141919 1.089591 2.175051 3.383843 36 H 3.942837 4.855500 4.843120 3.892025 2.682148 37 H 7.270189 8.460965 9.137473 8.774489 7.674443 38 H 8.995595 10.089821 10.566535 10.061218 9.010446 39 H 11.057268 12.042926 12.350383 11.757487 10.795938 40 H 9.888295 10.584445 10.404520 9.544989 8.811547 41 H 7.480719 8.264561 8.179845 7.327405 6.472764 42 H 4.062704 5.018548 5.103520 4.178477 2.923279 43 H 4.456130 5.692008 6.159703 5.489770 4.177298 21 22 23 24 25 21 C 0.000000 22 C 1.383258 0.000000 23 C 3.793076 2.425362 0.000000 24 C 3.529284 2.223540 1.401403 0.000000 25 C 4.806539 3.604335 2.552450 1.470922 0.000000 26 C 6.023835 4.729092 3.019144 2.507374 1.400923 27 C 7.221648 5.985908 4.403387 3.776115 2.420647 28 C 7.415724 6.329976 5.215688 4.264298 2.793597 29 C 6.471797 5.546885 4.967971 3.756089 2.420965 30 C 5.106191 4.162945 3.792752 2.477730 1.401541 31 C 8.795405 7.743882 6.620052 5.693960 4.223280 32 H 6.597217 7.810526 9.857627 10.014242 11.358052 33 H 4.652826 5.283898 6.628260 7.229610 8.674918 34 H 3.872280 4.586933 6.224953 6.565823 7.934484 35 H 6.003059 7.052049 9.129245 8.866336 9.895928 36 H 1.085204 2.090604 4.460954 3.870402 4.926922 37 H 4.839597 3.488336 1.081593 2.236638 2.940578 38 H 6.206820 4.844473 2.714185 2.745931 2.166616 39 H 8.157148 6.875379 5.058289 4.652830 3.404548 40 H 6.953173 6.188934 5.913549 4.624480 3.405323 41 H 4.475206 3.772915 4.065876 2.666945 2.148458 42 H 2.698187 3.899706 6.109035 5.916763 7.110699 43 H 2.776155 3.501057 5.233251 5.404862 6.718714 26 27 28 29 30 26 C 0.000000 27 C 1.385459 0.000000 28 C 2.409613 1.400864 0.000000 29 C 2.790965 2.428303 1.401396 0.000000 30 C 2.416972 2.790296 2.409108 1.384723 0.000000 31 C 3.715788 2.449846 1.429684 2.451859 3.716299 32 H 12.494584 13.744477 13.963589 12.962663 11.633949 33 H 9.524925 10.876463 11.436001 10.746172 9.377316 34 H 8.940742 10.220863 10.598470 9.772291 8.427327 35 H 11.143722 12.165992 12.074949 10.938763 9.796323 36 H 6.253243 7.324562 7.313169 6.221506 4.923093 37 H 2.886406 4.219140 5.266491 5.304422 4.315307 38 H 1.084685 2.129477 3.385226 3.875525 3.407723 39 H 2.147699 1.084407 2.157640 3.410131 3.874687 40 H 3.875518 3.410058 2.158031 1.084569 2.147677 41 H 3.395731 3.874401 3.395853 2.146372 1.084176 42 H 8.310406 9.460652 9.573181 8.557249 7.271310 43 H 7.723038 8.973610 9.335340 8.529290 7.205260 31 32 33 34 35 31 C 0.000000 32 H 15.323271 0.000000 33 H 12.854677 4.163278 0.000000 34 H 11.984757 5.207077 3.834367 0.000000 35 H 13.279908 6.133802 7.330845 4.263490 0.000000 36 H 8.630155 6.781928 5.431317 4.510843 5.820322 37 H 6.598124 10.699186 7.240566 6.970864 10.052264 38 H 4.577408 12.494180 9.252162 8.856094 11.426566 39 H 2.671426 14.629670 11.593174 11.034689 13.134506 40 H 2.674183 13.305548 11.376649 10.289224 11.056493 41 H 4.595276 10.885893 8.949552 7.875852 8.934004 42 H 10.896104 4.583181 3.831574 4.532422 6.142289 43 H 10.709583 5.131299 2.763511 4.510362 7.243285 36 37 38 39 40 36 H 0.000000 37 H 5.539514 0.000000 38 H 6.608322 2.215780 0.000000 39 H 8.325808 4.662359 2.452244 0.000000 40 H 6.545336 6.329548 4.960041 4.304500 0.000000 41 H 4.113648 4.798314 4.301263 4.958804 2.479811 42 H 2.674118 7.084907 8.479583 10.392024 8.897202 43 H 3.319562 6.064389 7.679948 9.793370 9.063457 41 42 43 41 H 0.000000 42 H 6.534701 0.000000 43 H 6.695772 1.782976 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170869 0.0584808 0.0553700 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4175870886 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.001792 -0.001281 0.000846 Rot= 1.000000 0.000024 -0.000016 -0.000076 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36960300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3401. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2708 2479. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2503 1723. Error on total polarization charges = 0.00861 SCF Done: E(RPBE1PBE) = -1753.09702293 A.U. after 8 cycles NFock= 8 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 -0.000024573 0.000045497 0.000041236 2 9 -0.000012207 -0.000022012 -0.000037344 3 9 -0.000020825 -0.000008077 -0.000023078 4 8 0.000022236 0.000093104 -0.000023184 5 1 -0.000010921 0.000001653 -0.000017662 6 7 0.000022908 0.000041184 -0.000041393 7 7 0.000006550 -0.000040785 -0.000011819 8 7 0.000019203 -0.000021785 -0.000018327 9 7 -0.000003419 0.000009630 0.000005069 10 7 -0.000028126 -0.000007083 -0.000011433 11 6 -0.000009802 0.000023369 -0.000060734 12 6 -0.000033796 0.000020176 0.000096845 13 6 -0.000039394 -0.000013237 0.000027337 14 6 -0.000025402 -0.000098993 0.000056264 15 6 0.000016985 0.000022871 0.000004406 16 6 0.000010038 -0.000001296 0.000001656 17 6 0.000002507 0.000054575 0.000036956 18 6 0.000006636 -0.000063207 -0.000005539 19 6 -0.000023116 0.000056203 -0.000007767 20 6 0.000044590 -0.000032728 0.000026519 21 6 0.000014843 0.000003301 -0.000059599 22 6 0.000000371 -0.000057981 0.000015080 23 6 0.000035838 -0.000010906 -0.000037256 24 6 -0.000033694 0.000019591 0.000039525 25 6 0.000002446 0.000024290 -0.000009998 26 6 0.000007306 0.000001568 -0.000032819 27 6 -0.000008713 0.000033355 0.000018216 28 6 -0.000017037 -0.000028603 -0.000034442 29 6 -0.000012218 0.000004920 0.000033633 30 6 0.000026242 -0.000049593 -0.000026053 31 6 0.000056271 0.000023051 0.000041655 32 1 0.000003595 0.000001966 -0.000013696 33 1 -0.000003046 -0.000004519 0.000009091 34 1 -0.000014850 -0.000009439 0.000010040 35 1 -0.000010157 0.000000175 0.000002285 36 1 0.000004256 0.000003774 0.000012649 37 1 0.000007786 -0.000013076 -0.000002335 38 1 -0.000002424 -0.000004712 -0.000001504 39 1 0.000000725 0.000000094 0.000001908 40 1 0.000000476 -0.000002101 0.000001359 41 1 0.000000429 0.000005890 -0.000003701 42 1 0.000005773 0.000004739 -0.000004248 43 1 0.000015707 -0.000004843 0.000002201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098993 RMS 0.000028530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092740 RMS 0.000017409 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= -4.37D-07 DEPred=-4.84D-07 R= 9.03D-01 Trust test= 9.03D-01 RLast= 6.83D-03 DXMaxT set to 1.26D-01 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00239 0.00331 0.00900 0.01154 0.01199 Eigenvalues --- 0.01318 0.01470 0.01569 0.01702 0.01728 Eigenvalues --- 0.01795 0.01841 0.01944 0.02033 0.02052 Eigenvalues --- 0.02070 0.02078 0.02127 0.02138 0.02146 Eigenvalues --- 0.02152 0.02181 0.02182 0.02200 0.02212 Eigenvalues --- 0.02215 0.02259 0.02295 0.02311 0.02352 Eigenvalues --- 0.02411 0.02466 0.02519 0.02527 0.03415 Eigenvalues --- 0.04450 0.05479 0.06296 0.07021 0.07536 Eigenvalues --- 0.08083 0.08398 0.09398 0.12225 0.12927 Eigenvalues --- 0.15829 0.15855 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16025 0.16055 Eigenvalues --- 0.16323 0.17517 0.20333 0.22033 0.22227 Eigenvalues --- 0.22938 0.23155 0.23544 0.23644 0.23735 Eigenvalues --- 0.23930 0.24083 0.24707 0.24882 0.24952 Eigenvalues --- 0.24998 0.25140 0.25349 0.25764 0.25871 Eigenvalues --- 0.27706 0.28020 0.30093 0.32562 0.34261 Eigenvalues --- 0.34353 0.34614 0.34951 0.35113 0.35309 Eigenvalues --- 0.35363 0.35379 0.35445 0.35519 0.35690 Eigenvalues --- 0.35797 0.35853 0.36162 0.36292 0.38084 Eigenvalues --- 0.40000 0.41089 0.41700 0.42455 0.42861 Eigenvalues --- 0.43696 0.44280 0.44758 0.45510 0.46224 Eigenvalues --- 0.46630 0.46737 0.46816 0.47271 0.48324 Eigenvalues --- 0.48989 0.50102 0.51699 0.52278 0.53060 Eigenvalues --- 0.53873 0.54279 0.54582 0.56191 0.57263 Eigenvalues --- 0.60024 0.66454 1.26784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-5.55402251D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51769 -0.08986 -0.31708 -0.13036 0.00648 RFO-DIIS coefs: 0.01733 -0.00420 Iteration 1 RMS(Cart)= 0.00228434 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000275 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 3.34584 -0.00004 0.00011 -0.00021 -0.00010 3.34574 R2 3.18752 -0.00003 0.00000 -0.00016 -0.00016 3.18737 R3 2.54066 0.00004 -0.00009 0.00013 0.00004 2.54069 R4 2.58596 -0.00003 -0.00011 0.00010 -0.00001 2.58595 R5 1.82618 0.00001 -0.00016 0.00007 -0.00009 1.82609 R6 2.65962 -0.00009 0.00044 -0.00038 0.00005 2.65967 R7 2.56721 -0.00001 0.00007 -0.00004 0.00003 2.56724 R8 2.49300 0.00008 -0.00009 0.00018 0.00009 2.49309 R9 2.55182 0.00003 -0.00002 0.00006 0.00004 2.55186 R10 2.49401 0.00001 -0.00004 0.00003 -0.00001 2.49400 R11 2.54448 -0.00005 0.00004 -0.00012 -0.00007 2.54441 R12 2.72097 0.00003 -0.00001 0.00009 0.00007 2.72105 R13 2.53242 0.00001 -0.00007 0.00008 0.00001 2.53243 R14 2.53088 0.00000 0.00011 -0.00009 0.00002 2.53090 R15 2.19575 -0.00001 0.00003 -0.00001 0.00001 2.19576 R16 2.04399 0.00001 -0.00004 0.00005 0.00001 2.04400 R17 2.04148 0.00001 -0.00005 0.00004 -0.00000 2.04148 R18 2.92380 -0.00000 -0.00010 0.00006 -0.00004 2.92377 R19 2.05602 0.00001 -0.00003 0.00001 -0.00001 2.05600 R20 2.06528 0.00001 -0.00006 0.00006 -0.00000 2.06527 R21 2.95722 -0.00001 -0.00012 -0.00009 -0.00021 2.95701 R22 2.78946 -0.00001 -0.00001 -0.00003 -0.00004 2.78943 R23 2.64208 -0.00000 -0.00003 0.00002 -0.00001 2.64207 R24 2.63695 -0.00001 0.00017 -0.00009 0.00008 2.63703 R25 2.62056 -0.00000 0.00000 -0.00002 -0.00001 2.62055 R26 2.04769 0.00001 0.00000 0.00002 0.00002 2.04771 R27 2.63996 -0.00004 0.00017 -0.00017 -0.00000 2.63995 R28 2.60835 0.00002 -0.00005 0.00013 0.00008 2.60843 R29 2.05903 0.00000 -0.00002 0.00003 0.00001 2.05903 R30 2.58311 0.00004 -0.00013 0.00016 0.00003 2.58314 R31 2.61398 0.00003 -0.00002 0.00002 -0.00001 2.61397 R32 2.05074 0.00001 -0.00000 0.00002 0.00002 2.05076 R33 2.64827 0.00002 -0.00007 0.00013 0.00006 2.64833 R34 2.04392 0.00001 -0.00002 0.00003 0.00001 2.04392 R35 2.77964 -0.00003 0.00007 -0.00010 -0.00003 2.77961 R36 2.64736 -0.00001 0.00004 -0.00005 -0.00001 2.64735 R37 2.64853 -0.00003 0.00006 -0.00009 -0.00003 2.64849 R38 2.61814 0.00003 -0.00001 0.00006 0.00005 2.61819 R39 2.04976 0.00000 -0.00006 0.00003 -0.00003 2.04973 R40 2.64725 -0.00002 0.00003 -0.00006 -0.00003 2.64722 R41 2.04923 0.00000 -0.00003 0.00001 -0.00002 2.04922 R42 2.64826 -0.00001 0.00004 -0.00004 0.00000 2.64826 R43 2.70171 0.00003 -0.00009 0.00009 0.00000 2.70172 R44 2.61675 0.00003 -0.00005 0.00008 0.00003 2.61678 R45 2.04954 -0.00000 -0.00003 0.00000 -0.00002 2.04952 R46 2.04879 0.00001 -0.00003 0.00003 -0.00000 2.04879 A1 1.55445 0.00002 -0.00004 0.00006 0.00002 1.55447 A2 1.90405 -0.00001 0.00008 -0.00005 0.00002 1.90407 A3 1.78707 0.00003 -0.00018 0.00023 0.00005 1.78712 A4 1.78522 0.00005 -0.00017 0.00028 0.00010 1.78532 A5 1.91595 -0.00001 0.00006 -0.00010 -0.00004 1.91591 A6 2.11144 0.00003 -0.00013 0.00020 0.00007 2.11151 A7 2.25498 -0.00002 0.00006 -0.00010 -0.00004 2.25494 A8 1.95775 0.00000 0.00004 -0.00002 0.00002 1.95777 A9 2.01106 -0.00005 0.00022 -0.00033 -0.00011 2.01095 A10 2.15114 0.00002 -0.00011 0.00014 0.00003 2.15117 A11 2.12097 0.00003 -0.00011 0.00019 0.00008 2.12105 A12 1.92545 -0.00001 0.00008 -0.00008 -0.00000 1.92545 A13 2.21646 0.00001 0.00005 0.00005 0.00009 2.21655 A14 2.14128 0.00000 -0.00012 0.00003 -0.00009 2.14119 A15 1.95643 0.00000 -0.00003 0.00001 -0.00002 1.95642 A16 1.87817 -0.00001 0.00001 -0.00009 -0.00008 1.87810 A17 1.90979 -0.00000 0.00009 -0.00006 0.00003 1.90983 A18 1.92140 0.00000 0.00013 -0.00003 0.00010 1.92151 A19 1.88375 0.00001 -0.00007 0.00011 0.00004 1.88380 A20 1.91426 -0.00000 -0.00014 0.00005 -0.00009 1.91417 A21 1.83751 -0.00000 -0.00006 0.00003 -0.00003 1.83748 A22 1.95293 -0.00003 0.00026 -0.00026 -0.00000 1.95292 A23 1.95710 0.00003 -0.00043 0.00032 -0.00012 1.95699 A24 1.93235 0.00001 0.00024 -0.00004 0.00020 1.93255 A25 1.94328 -0.00001 0.00010 -0.00000 0.00010 1.94338 A26 1.84301 -0.00000 -0.00009 -0.00005 -0.00014 1.84287 A27 2.09308 -0.00005 0.00026 -0.00019 0.00008 2.09316 A28 2.12435 0.00005 -0.00013 0.00020 0.00007 2.12442 A29 2.06423 0.00000 -0.00013 0.00000 -0.00013 2.06410 A30 2.07652 0.00001 0.00017 -0.00010 0.00007 2.07659 A31 2.13664 -0.00000 0.00004 0.00006 0.00010 2.13674 A32 2.06820 -0.00000 -0.00021 0.00005 -0.00016 2.06804 A33 2.06556 -0.00000 -0.00005 0.00002 -0.00004 2.06552 A34 2.09029 -0.00000 0.00015 -0.00007 0.00009 2.09038 A35 2.12582 0.00000 -0.00012 0.00007 -0.00005 2.12577 A36 2.06768 0.00001 -0.00010 0.00020 0.00010 2.06778 A37 2.06686 -0.00001 -0.00002 -0.00010 -0.00012 2.06674 A38 2.14686 -0.00001 0.00012 -0.00011 0.00001 2.14687 A39 2.09489 -0.00002 0.00018 -0.00037 -0.00019 2.09470 A40 2.05400 0.00001 0.00000 -0.00008 -0.00007 2.05393 A41 2.09594 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0.00005 2.10800 A60 2.06992 0.00000 -0.00006 0.00002 -0.00004 2.06988 A61 2.08949 0.00000 -0.00004 0.00003 -0.00001 2.08948 A62 2.10008 -0.00000 -0.00002 0.00001 -0.00001 2.10007 A63 2.09361 -0.00000 0.00006 -0.00004 0.00002 2.09364 A64 2.09650 -0.00000 0.00006 -0.00003 0.00002 2.09652 A65 2.09224 0.00001 -0.00004 0.00003 -0.00001 2.09223 A66 2.09444 -0.00000 -0.00002 0.00000 -0.00001 2.09443 A67 2.08901 0.00000 -0.00004 0.00002 -0.00003 2.08899 A68 2.09325 -0.00000 0.00006 -0.00003 0.00003 2.09328 A69 2.10092 0.00000 -0.00001 0.00001 0.00000 2.10092 A70 2.10590 0.00000 0.00002 -0.00001 0.00002 2.10592 A71 2.07798 0.00000 0.00002 0.00001 0.00002 2.07801 A72 2.09930 -0.00000 -0.00004 -0.00000 -0.00004 2.09926 A73 3.14119 -0.00001 -0.00029 0.00018 -0.00010 3.14109 A74 3.14226 -0.00006 0.00040 -0.00210 -0.00170 3.14055 D1 -0.00543 -0.00001 -0.00006 0.00011 0.00005 -0.00538 D2 3.08225 -0.00000 0.00002 0.00024 0.00026 3.08251 D3 -0.00040 0.00001 -0.00001 0.00003 0.00003 -0.00037 D4 3.13273 0.00000 0.00014 0.00005 0.00018 3.13292 D5 -2.87062 0.00001 0.00270 -0.00026 0.00244 -2.86817 D6 -0.77044 0.00001 0.00309 -0.00043 0.00267 -0.76777 D7 1.29678 0.00001 0.00286 -0.00046 0.00241 1.29919 D8 0.00241 0.00001 0.00007 -0.00016 -0.00008 0.00232 D9 3.13688 -0.00000 0.00007 -0.00005 0.00002 3.13691 D10 -0.00524 -0.00001 -0.00003 -0.00000 -0.00003 -0.00527 D11 3.13697 -0.00000 0.00015 -0.00004 0.00012 3.13708 D12 -0.00460 0.00000 0.00006 -0.00022 -0.00016 -0.00476 D13 -3.10664 0.00000 0.00017 -0.00015 0.00002 -3.10663 D14 0.00134 -0.00001 -0.00008 0.00024 0.00015 0.00149 D15 -3.13327 0.00000 -0.00009 0.00013 0.00005 -3.13322 D16 0.00654 0.00000 -0.00002 0.00015 0.00012 0.00666 D17 -3.13564 -0.00000 -0.00019 0.00018 -0.00001 -3.13565 D18 3.10437 0.00000 -0.00015 0.00007 -0.00007 3.10430 D19 -0.03781 -0.00000 -0.00031 0.00011 -0.00021 -0.03801 D20 1.78261 -0.00000 0.00001 -0.00016 -0.00014 1.78247 D21 -0.33245 -0.00000 -0.00014 -0.00007 -0.00021 -0.33266 D22 -2.41140 0.00000 -0.00003 -0.00005 -0.00008 -2.41148 D23 -1.31095 -0.00000 0.00014 -0.00007 0.00007 -1.31088 D24 2.85717 -0.00000 -0.00001 0.00002 0.00000 2.85717 D25 0.77822 0.00001 0.00010 0.00004 0.00014 0.77836 D26 0.00997 0.00000 0.00011 -0.00023 -0.00012 0.00986 D27 -3.08000 -0.00000 0.00003 -0.00035 -0.00031 -3.08032 D28 -0.01048 0.00001 -0.00012 0.00026 0.00014 -0.01034 D29 -3.14119 0.00000 -0.00014 0.00014 0.00000 -3.14119 D30 1.14587 -0.00002 0.00042 0.00008 0.00051 1.14638 D31 -0.96781 0.00001 0.00001 0.00040 0.00042 -0.96740 D32 -3.01252 0.00001 -0.00009 0.00049 0.00040 -3.01212 D33 -3.04734 -0.00002 0.00051 -0.00004 0.00047 -3.04687 D34 1.12216 0.00001 0.00010 0.00028 0.00038 1.12254 D35 -0.92255 0.00001 -0.00000 0.00036 0.00036 -0.92219 D36 -0.95847 -0.00002 0.00037 0.00008 0.00044 -0.95802 D37 -3.07215 0.00001 -0.00004 0.00040 0.00036 -3.07180 D38 1.16633 0.00001 -0.00014 0.00048 0.00034 1.16667 D39 -0.04768 0.00002 -0.00018 0.00075 0.00057 -0.04711 D40 -3.12891 0.00002 -0.00019 0.00038 0.00019 -3.12872 D41 1.99624 0.00001 0.00007 0.00060 0.00066 1.99690 D42 -1.08499 0.00000 0.00005 0.00023 0.00028 -1.08471 D43 -2.18152 0.00000 0.00026 0.00054 0.00081 -2.18072 D44 1.02043 -0.00000 0.00024 0.00018 0.00042 1.02086 D45 0.09854 0.00000 -0.00076 -0.00032 -0.00108 0.09745 D46 -3.03219 0.00001 -0.00068 -0.00020 -0.00088 -3.03307 D47 -1.95522 -0.00001 -0.00047 -0.00057 -0.00104 -1.95625 D48 1.19724 -0.00001 -0.00038 -0.00045 -0.00084 1.19641 D49 2.22970 -0.00001 -0.00075 -0.00050 -0.00125 2.22845 D50 -0.90103 -0.00001 -0.00067 -0.00038 -0.00105 -0.90207 D51 -3.10658 -0.00000 -0.00031 -0.00007 -0.00037 -3.10695 D52 -0.03085 0.00000 -0.00016 0.00004 -0.00013 -0.03097 D53 -0.02329 0.00000 -0.00029 0.00029 0.00000 -0.02328 D54 3.05244 0.00001 -0.00015 0.00040 0.00025 3.05269 D55 0.05873 0.00000 0.00080 -0.00037 0.00043 0.05916 D56 -3.12470 0.00001 0.00058 0.00015 0.00073 -3.12397 D57 -3.02346 0.00000 0.00077 -0.00072 0.00005 -3.02342 D58 0.07629 0.00000 0.00055 -0.00020 0.00034 0.07664 D59 3.14018 -0.00001 0.00022 -0.00049 -0.00027 3.13991 D60 -0.06074 -0.00000 -0.00022 -0.00006 -0.00028 -0.06102 D61 0.06185 -0.00001 0.00007 -0.00059 -0.00052 0.06133 D62 -3.13907 -0.00001 -0.00037 -0.00016 -0.00053 -3.13960 D63 -3.10850 0.00001 0.00003 0.00019 0.00023 -3.10828 D64 0.09542 0.00001 0.00013 0.00028 0.00041 0.09583 D65 0.09324 0.00000 0.00049 -0.00025 0.00024 0.09348 D66 -2.98602 0.00000 0.00058 -0.00016 0.00042 -2.98560 D67 -0.04025 0.00000 -0.00024 0.00034 0.00010 -0.04015 D68 3.03597 0.00000 -0.00034 0.00024 -0.00010 3.03587 D69 3.05467 -0.00000 -0.00051 0.00041 -0.00009 3.05457 D70 -0.04411 -0.00001 -0.00028 -0.00012 -0.00040 -0.04451 D71 0.08261 -0.00000 -0.00005 -0.00001 -0.00005 0.08255 D72 -3.11747 0.00001 0.00004 0.00013 0.00017 -3.11730 D73 -3.06969 -0.00000 -0.00013 -0.00012 -0.00025 -3.06994 D74 0.01342 0.00000 -0.00004 0.00001 -0.00003 0.01339 D75 0.00625 -0.00001 0.00007 -0.00017 -0.00010 0.00615 D76 3.13631 -0.00001 0.00009 -0.00005 0.00004 3.13635 D77 -3.12607 -0.00001 -0.00008 -0.00019 -0.00027 -3.12634 D78 0.00399 -0.00000 -0.00006 -0.00006 -0.00013 0.00386 D79 -3.06519 -0.00001 -0.00173 -0.00038 -0.00210 -3.06730 D80 0.07618 -0.00001 -0.00170 -0.00037 -0.00207 0.07411 D81 0.08854 -0.00002 -0.00175 -0.00051 -0.00225 0.08629 D82 -3.05327 -0.00002 -0.00172 -0.00050 -0.00222 -3.05549 D83 -3.13868 -0.00000 -0.00001 -0.00001 -0.00003 -3.13870 D84 0.00950 -0.00000 -0.00015 -0.00005 -0.00021 0.00929 D85 0.00313 -0.00000 -0.00004 -0.00002 -0.00006 0.00308 D86 -3.13187 -0.00000 -0.00018 -0.00006 -0.00024 -3.13211 D87 3.13901 0.00000 0.00001 0.00000 0.00002 3.13903 D88 -0.00140 0.00000 0.00003 0.00001 0.00003 -0.00136 D89 -0.00279 0.00000 0.00004 0.00001 0.00004 -0.00275 D90 3.13998 0.00000 0.00005 0.00001 0.00006 3.14005 D91 -0.00117 -0.00000 0.00002 -0.00002 0.00001 -0.00117 D92 -3.14057 0.00000 -0.00004 0.00001 -0.00003 -3.14060 D93 3.13398 0.00000 0.00016 0.00002 0.00018 3.13416 D94 -0.00543 0.00000 0.00010 0.00005 0.00015 -0.00528 D95 -0.00117 0.00000 -0.00001 0.00006 0.00006 -0.00111 D96 3.14130 0.00000 -0.00004 0.00011 0.00007 3.14137 D97 3.13825 0.00000 0.00006 0.00003 0.00009 3.13833 D98 -0.00247 0.00000 0.00002 0.00008 0.00010 -0.00237 D99 0.00150 -0.00000 0.00001 -0.00007 -0.00007 0.00144 D100 -3.14095 -0.00000 0.00002 -0.00002 -0.00001 -3.14096 D101 -3.14096 -0.00000 0.00004 -0.00012 -0.00008 -3.14104 D102 -0.00024 -0.00000 0.00005 -0.00007 -0.00002 -0.00026 D103 0.00050 0.00000 -0.00002 0.00004 0.00002 0.00051 D104 3.14089 0.00000 -0.00003 0.00003 -0.00000 3.14089 D105 -3.14023 -0.00000 -0.00003 -0.00001 -0.00004 -3.14027 D106 0.00016 -0.00000 -0.00004 -0.00002 -0.00006 0.00010 Item Value Threshold Converged? Maximum Force 0.000093 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.012216 0.000006 NO RMS Displacement 0.002284 0.000004 NO Predicted change in Energy=-2.649840D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189426 5.352158 7.721375 2 9 0 -0.345139 7.419985 1.479112 3 9 0 2.970525 10.154363 4.812237 4 8 0 2.736505 5.924759 5.047582 5 1 0 1.789877 5.739212 4.990595 6 7 0 5.145513 6.091215 1.615200 7 7 0 4.907206 8.150534 2.519447 8 7 0 4.748916 7.196118 3.461559 9 7 0 1.888099 7.722261 8.747957 10 7 0 -0.110293 9.157506 15.939162 11 6 0 5.143303 7.437624 1.434177 12 6 0 4.889230 5.978406 2.904429 13 6 0 4.425341 7.543071 4.821074 14 6 0 2.928295 7.316064 5.139063 15 6 0 2.023086 8.097473 4.129835 16 6 0 1.201623 7.396167 3.242076 17 6 0 0.438747 8.107283 2.328090 18 6 0 0.414373 9.504039 2.318308 19 6 0 1.259085 10.182983 3.173163 20 6 0 2.059939 9.489344 4.036887 21 6 0 2.577205 7.839125 6.473986 22 6 0 2.210482 7.118081 7.596039 23 6 0 1.750334 5.500102 9.343165 24 6 0 1.637477 6.843256 9.726861 25 6 0 1.265301 7.317587 11.068527 26 6 0 1.082333 6.429977 12.136818 27 6 0 0.728435 6.899097 13.391509 28 6 0 0.553111 8.273979 13.594841 29 6 0 0.736310 9.170836 12.533710 30 6 0 1.089601 8.691317 11.283610 31 6 0 0.187660 8.761732 14.888110 32 1 0 5.326719 7.907735 0.477466 33 1 0 4.797395 5.063437 3.471396 34 1 0 1.182174 6.313546 3.200232 35 1 0 -0.312005 10.005473 1.679438 36 1 0 2.595693 8.916572 6.602274 37 1 0 1.585264 4.618028 9.946947 38 1 0 1.220171 5.362644 12.001502 39 1 0 0.588947 6.207773 14.215240 40 1 0 0.600357 10.234733 12.694654 41 1 0 1.233125 9.376566 10.455798 42 1 0 4.683143 8.590409 4.963715 43 1 0 5.012119 6.923428 5.503828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047395 0.000000 3 F 5.668718 5.438767 0.000000 4 O 2.788608 4.946333 4.242606 0.000000 5 H 2.786863 4.440024 4.573762 0.966323 0.000000 6 N 6.824223 5.650789 5.608992 4.196698 4.772577 7 N 6.502099 5.403992 3.608733 4.007179 4.651751 8 N 5.300680 5.470796 3.706510 2.860353 3.635442 9 N 2.600395 7.610180 4.751490 4.200426 4.249693 10 N 9.343522 14.565960 11.588512 11.712448 11.626112 11 C 7.252821 5.488655 4.849012 4.597622 5.174764 12 C 5.557346 5.613226 4.975920 3.038126 3.743701 13 C 4.267454 5.825920 2.989216 2.349980 3.198174 14 C 3.327339 4.911356 2.857366 1.407438 1.950513 15 C 4.523669 3.618538 2.365187 2.464125 2.521248 16 C 5.021737 2.345439 3.633465 2.789401 2.479690 17 C 6.304214 1.344477 4.095294 4.175972 3.810807 18 C 7.041453 2.371579 3.629948 5.064828 4.817370 19 C 6.699897 3.616283 2.369897 4.881463 4.830310 20 C 5.541528 4.075398 1.368424 3.766366 3.878916 21 C 2.809156 5.802116 2.876879 2.392656 2.688860 22 C 1.770491 6.636200 4.188821 2.862753 2.977672 23 C 1.686681 8.361836 6.609109 4.427743 4.359312 24 C 2.559296 8.502279 6.074041 4.893583 4.865629 25 C 3.990031 9.724243 7.077870 6.352652 6.301405 26 C 4.677979 10.798356 8.431239 7.297177 7.214310 27 C 6.056232 11.972013 9.446038 8.637291 8.546774 28 C 6.761077 12.178959 9.301283 9.129166 9.054704 29 C 6.312877 11.244517 8.098159 8.401185 8.353719 30 C 5.004909 9.990143 6.896161 7.018133 6.986225 31 C 8.185008 13.486490 10.545472 10.553721 10.472035 32 H 8.297457 5.780240 5.421183 5.614923 6.130259 33 H 4.994715 5.997347 5.572507 2.733771 3.436539 34 H 4.730703 2.553263 4.533060 2.445363 1.975996 35 H 8.025926 2.593449 4.540001 6.106557 5.795054 36 H 3.757989 6.093854 2.208361 3.374587 3.652733 37 H 2.420151 9.125878 7.676926 5.199681 5.085700 38 H 4.388514 10.835292 8.815318 7.139485 7.044088 39 H 6.742692 12.827742 10.472056 9.420088 9.314283 40 H 7.148299 11.601946 8.231443 9.034197 8.998733 41 H 4.958572 9.322019 5.955947 6.589683 6.588532 42 H 4.930474 6.228641 2.324211 3.301836 4.062146 43 H 3.918418 6.719013 3.883985 2.526642 3.471112 6 7 8 9 10 6 N 0.000000 7 N 2.261692 0.000000 8 N 2.187954 1.350386 0.000000 9 N 8.009199 6.934895 6.033829 0.000000 10 N 15.562825 14.362383 13.533274 7.600456 0.000000 11 C 1.358526 1.319770 2.079458 8.010539 15.522656 12 C 1.319286 2.206054 1.346442 6.796664 14.318037 13 C 3.592236 2.428722 1.439915 4.678688 12.115703 14 C 4.339807 3.387451 2.478521 3.777713 11.369523 15 C 4.483080 3.303682 2.947741 4.635305 12.047206 16 C 4.461378 3.850014 3.559702 5.558085 12.885629 17 C 5.169758 4.472764 4.548904 6.592690 13.662566 18 C 5.875833 4.696592 5.042002 6.832788 13.635360 19 C 5.854412 4.226935 4.602548 6.126103 12.880121 20 C 5.189664 3.493131 3.580570 5.034511 12.103065 21 C 5.767079 4.600463 3.768886 2.378964 9.927252 22 C 6.740867 5.840383 4.852181 1.340104 8.896794 23 C 8.461566 7.972062 6.816249 2.304613 7.768250 24 C 8.869663 8.021653 7.004253 1.339296 6.855883 25 C 10.292007 9.329740 8.367573 2.436531 5.385225 26 C 11.283999 10.492083 9.449387 3.715324 4.829037 27 C 12.603361 11.714519 10.717107 4.856439 3.506338 28 C 13.014085 11.901166 11.020434 5.057556 2.591634 29 C 12.171236 10.896002 10.114565 4.213895 3.509133 30 C 10.802273 9.574817 8.764170 2.829524 4.830242 31 C 14.418117 13.252604 12.402510 6.455500 1.161948 32 H 2.151051 2.098720 3.121709 8.958768 16.437368 33 H 2.150111 3.232404 2.133255 6.586003 14.010424 34 H 4.274320 4.208783 3.683595 5.767153 13.116360 35 H 6.716402 5.602372 6.056513 7.747095 14.286338 36 H 6.273367 4.753881 4.178567 2.555586 9.724088 37 H 9.179524 8.870269 7.662604 3.341489 7.706388 38 H 11.127191 10.548741 9.420419 4.074245 5.628169 39 H 13.399138 12.617974 11.572546 5.820022 3.487373 40 H 12.672075 11.244006 10.568527 4.852547 3.491743 41 H 10.210606 8.831064 8.126162 2.466260 5.649782 42 H 4.203844 2.493620 2.050572 4.783977 11.989956 43 H 3.978920 3.228518 2.077137 4.574058 11.837500 11 12 13 14 15 11 C 0.000000 12 C 2.086986 0.000000 13 C 3.463763 2.517320 0.000000 14 C 4.318243 3.260090 1.547190 0.000000 15 C 4.175850 3.769197 2.560469 1.564783 0.000000 16 C 4.336710 3.965161 3.592656 2.566393 1.398123 17 C 4.835326 4.967000 4.735635 3.837376 2.399274 18 C 5.235889 5.726952 5.118310 4.366200 2.801431 19 C 5.064407 5.561352 4.439586 3.856196 2.418319 20 C 4.526675 4.649090 3.161970 2.586887 1.395458 21 C 5.669721 4.642141 2.497073 1.476102 2.422568 22 C 6.831697 5.521391 3.575843 2.567330 3.606785 23 C 8.821470 7.179051 5.637260 4.728613 5.830913 24 C 9.022898 7.607065 5.685831 4.789326 5.748778 25 C 10.386241 9.032097 7.004810 6.158254 7.023383 26 C 11.491447 9.996669 8.120024 7.291179 8.232699 27 C 12.757698 11.319839 9.355970 8.550796 9.428194 28 C 13.025018 11.762504 9.618076 8.835116 9.580100 29 C 12.067528 10.961816 8.703064 7.932577 8.569307 30 C 10.724531 9.592067 7.362745 6.559540 7.238822 31 C 14.398610 13.170432 10.990373 10.229612 10.933916 32 H 1.081638 3.131110 4.451111 5.275699 4.928467 33 H 3.147488 1.080303 2.847567 3.368824 4.163617 34 H 4.480295 3.733910 3.828445 2.795183 2.180296 35 H 6.034434 6.691093 6.194816 5.449906 3.885558 36 H 5.948683 5.250447 2.899447 2.193909 2.666788 37 H 9.647643 7.897081 6.549542 5.674405 6.792424 38 H 11.461451 9.828423 8.160020 7.336661 8.371804 39 H 13.623886 12.102872 10.234809 9.438106 10.360653 40 H 12.460358 11.504750 9.157992 8.427626 8.941374 41 H 10.021907 9.051949 6.730681 5.948692 6.502148 42 H 3.741430 3.332520 1.087991 2.175820 2.830944 43 H 4.104104 2.768582 1.092895 2.151636 3.492930 16 17 18 19 20 16 C 0.000000 17 C 1.386736 0.000000 18 C 2.432331 1.397003 0.000000 19 C 2.788259 2.386552 1.380319 0.000000 20 C 2.397879 2.730997 2.379416 1.366938 0.000000 21 C 3.540294 4.672619 4.971865 4.257527 2.988351 22 C 4.477960 5.645251 6.064095 5.464486 4.279383 23 C 6.412444 7.597957 8.195421 7.761419 6.645789 24 C 6.522892 7.601088 7.966330 7.365318 6.289361 25 C 7.827105 8.814877 9.059304 8.399244 7.402158 26 C 8.947859 9.971896 10.310149 9.719228 8.713457 27 C 10.172609 11.132964 11.379813 10.746166 9.797512 28 C 10.410133 11.268565 11.344272 10.618571 9.752032 29 C 9.471031 10.265202 10.225904 9.429611 8.605199 30 C 8.145934 8.998114 9.027353 8.248220 7.354822 31 C 11.769580 12.579565 12.593743 11.849383 11.035574 32 H 4.992112 5.230382 5.483432 5.384161 5.083583 33 H 4.292294 5.437827 6.345033 6.230435 5.234701 34 H 1.083604 2.128570 3.398022 3.870295 3.399435 35 H 3.397261 2.141846 1.089594 2.175098 3.383796 36 H 3.942841 4.855514 4.843103 3.892187 2.682594 37 H 7.267774 8.457919 9.134562 8.772643 7.673582 38 H 8.992392 10.085563 10.562420 10.058665 9.009438 39 H 11.054320 12.038897 12.346370 11.754950 10.794972 40 H 9.887882 10.583847 10.403704 9.544390 8.811522 41 H 7.480693 8.264488 8.179570 7.327193 6.472926 42 H 4.063402 5.019445 5.104439 4.179299 2.923746 43 H 4.456331 5.692325 6.160062 5.490170 4.177464 21 22 23 24 25 21 C 0.000000 22 C 1.383255 0.000000 23 C 3.793011 2.425293 0.000000 24 C 3.529311 2.223570 1.401436 0.000000 25 C 4.806548 3.604350 2.552525 1.470909 0.000000 26 C 6.023953 4.729152 3.019170 2.507365 1.400919 27 C 7.221754 5.985974 4.403471 3.776125 2.420662 28 C 7.415701 6.329976 5.215791 4.264280 2.793593 29 C 6.471677 5.546853 4.968109 3.756079 2.420976 30 C 5.106043 4.162887 3.792855 2.477694 1.401523 31 C 8.795375 7.743881 6.620166 5.693945 4.223278 32 H 6.597180 7.810798 9.858389 10.014735 11.358431 33 H 4.652874 5.284540 6.629700 7.230745 8.676017 34 H 3.871817 4.585609 6.222550 6.563899 7.932532 35 H 6.002357 7.050259 9.126025 8.863470 9.892806 36 H 1.085214 2.090580 4.460872 3.870382 4.926876 37 H 4.839512 3.488257 1.081598 2.236695 2.940738 38 H 6.207087 4.844624 2.714170 2.745970 2.166629 39 H 8.157297 6.875454 5.058333 4.652828 3.404548 40 H 6.952954 6.188852 5.913684 4.624449 3.405316 41 H 4.474942 3.772824 4.066009 2.666928 2.148456 42 H 2.698206 3.900119 6.109906 5.917447 7.111290 43 H 2.776421 3.502057 5.235037 5.406352 6.720110 26 27 28 29 30 26 C 0.000000 27 C 1.385485 0.000000 28 C 2.409616 1.400850 0.000000 29 C 2.790979 2.428307 1.401397 0.000000 30 C 2.416956 2.790293 2.409104 1.384739 0.000000 31 C 3.715795 2.449828 1.429686 2.451853 3.716299 32 H 12.495561 13.745329 13.963774 12.962264 11.633568 33 H 9.526733 10.878176 11.437030 10.746565 9.377629 34 H 8.937901 10.218164 10.596551 9.771218 8.426349 35 H 11.139351 12.161608 12.071592 10.936673 9.794469 36 H 6.253366 7.324655 7.313074 6.221245 4.922800 37 H 2.886457 4.219294 5.266730 5.304727 4.315558 38 H 1.084671 2.129464 3.385199 3.875525 3.407710 39 H 2.147707 1.084398 2.157634 3.410132 3.874675 40 H 3.875520 3.410055 2.158038 1.084557 2.147682 41 H 3.395725 3.874398 3.395837 2.146361 1.084175 42 H 8.311841 9.461921 9.573590 8.556822 7.270818 43 H 7.725494 8.975859 9.336553 8.529515 7.205377 31 32 33 34 35 31 C 0.000000 32 H 15.323377 0.000000 33 H 12.855676 4.163391 0.000000 34 H 11.982869 5.208852 3.834856 0.000000 35 H 13.276505 6.135182 7.330812 4.263298 0.000000 36 H 8.630045 6.781558 5.431071 4.510838 5.820200 37 H 6.598384 10.700080 7.242163 6.968172 10.048677 38 H 4.577378 12.495784 9.254661 8.852570 11.421402 39 H 2.671421 14.630885 11.595289 11.031478 13.129379 40 H 2.674192 13.304627 11.376551 10.288744 11.055313 41 H 4.595259 10.884948 8.949244 7.875781 8.933502 42 H 10.896437 4.583303 3.831397 4.533294 6.143321 43 H 10.710720 5.131486 2.763414 4.510764 7.243705 36 37 38 39 40 36 H 0.000000 37 H 5.539430 0.000000 38 H 6.608640 2.215613 0.000000 39 H 8.325976 4.662431 2.452208 0.000000 40 H 6.544922 6.329875 4.960029 4.304500 0.000000 41 H 4.113129 4.798605 4.301272 4.958792 2.479783 42 H 2.673706 7.085849 8.481809 10.393754 8.896087 43 H 3.319386 6.066260 7.683403 9.796189 9.062911 41 42 43 41 H 0.000000 42 H 6.533272 0.000000 43 H 6.694825 1.782911 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170480 0.0584832 0.0553793 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4474435985 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.002504 -0.001631 0.001018 Rot= 1.000000 0.000031 -0.000008 -0.000097 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 3.11D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 361 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1288. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3325 226. Error on total polarization charges = 0.00861 SCF Done: E(RPBE1PBE) = -1753.09702314 A.U. after 8 cycles NFock= 8 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 -0.000011424 0.000034198 0.000003372 2 9 -0.000012090 -0.000005367 -0.000019387 3 9 -0.000015674 -0.000016010 -0.000013853 4 8 0.000062163 0.000099929 -0.000033471 5 1 -0.000044871 -0.000007445 0.000003985 6 7 0.000024752 0.000022925 -0.000018102 7 7 0.000022196 0.000004621 0.000018125 8 7 0.000001904 0.000001863 -0.000037140 9 7 -0.000013688 0.000007143 0.000015951 10 7 0.000036786 -0.000003182 -0.000012646 11 6 -0.000038105 -0.000026339 -0.000006357 12 6 -0.000009924 0.000012983 0.000044513 13 6 -0.000024722 0.000013153 0.000000798 14 6 -0.000000155 -0.000153269 0.000060063 15 6 -0.000011981 0.000075593 -0.000009720 16 6 -0.000006009 -0.000026275 -0.000000264 17 6 0.000015239 0.000046204 0.000033241 18 6 0.000005036 -0.000051134 -0.000002939 19 6 -0.000032303 0.000023249 -0.000035382 20 6 0.000043293 -0.000032955 0.000052305 21 6 0.000012578 0.000030581 -0.000050768 22 6 -0.000000739 -0.000049574 0.000015303 23 6 0.000020679 -0.000010247 0.000005252 24 6 -0.000016863 0.000016373 0.000003279 25 6 0.000007813 0.000009957 -0.000009964 26 6 -0.000007034 0.000015046 -0.000007243 27 6 0.000006434 0.000021230 -0.000010761 28 6 0.000032365 -0.000005815 -0.000014894 29 6 0.000001569 -0.000015535 0.000018792 30 6 0.000010200 -0.000022479 -0.000011823 31 6 -0.000066974 0.000009364 0.000029851 32 1 0.000001536 0.000002007 -0.000006577 33 1 -0.000003683 -0.000013133 -0.000002242 34 1 -0.000007654 -0.000004997 -0.000009491 35 1 -0.000005132 0.000006953 0.000001043 36 1 0.000005649 0.000005327 0.000008147 37 1 0.000006104 -0.000009165 0.000000780 38 1 -0.000001262 -0.000010631 -0.000004000 39 1 0.000001721 -0.000002346 0.000007747 40 1 0.000000566 0.000004682 0.000003985 41 1 0.000000729 0.000003346 -0.000004611 42 1 -0.000000738 0.000011886 -0.000002731 43 1 0.000011711 -0.000012715 -0.000002166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153269 RMS 0.000027454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092084 RMS 0.000012907 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -2.14D-07 DEPred=-2.65D-07 R= 8.09D-01 Trust test= 8.09D-01 RLast= 7.34D-03 DXMaxT set to 1.26D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00196 0.00248 0.00892 0.01154 0.01199 Eigenvalues --- 0.01355 0.01477 0.01573 0.01722 0.01735 Eigenvalues --- 0.01796 0.01839 0.01992 0.02033 0.02047 Eigenvalues --- 0.02074 0.02079 0.02117 0.02138 0.02146 Eigenvalues --- 0.02180 0.02181 0.02199 0.02212 0.02215 Eigenvalues --- 0.02257 0.02295 0.02304 0.02348 0.02363 Eigenvalues --- 0.02462 0.02517 0.02524 0.03314 0.03876 Eigenvalues --- 0.04516 0.05523 0.06596 0.07117 0.07587 Eigenvalues --- 0.08027 0.08412 0.09392 0.12299 0.13011 Eigenvalues --- 0.15774 0.15858 0.15991 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16059 0.16170 Eigenvalues --- 0.16302 0.17508 0.20591 0.22027 0.22185 Eigenvalues --- 0.22946 0.23272 0.23524 0.23614 0.23752 Eigenvalues --- 0.23874 0.24190 0.24561 0.24907 0.24977 Eigenvalues --- 0.25009 0.25241 0.25287 0.25862 0.26233 Eigenvalues --- 0.27383 0.28007 0.29936 0.32577 0.34372 Eigenvalues --- 0.34499 0.34602 0.34958 0.35123 0.35318 Eigenvalues --- 0.35368 0.35397 0.35447 0.35521 0.35683 Eigenvalues --- 0.35797 0.35863 0.36166 0.36409 0.38163 Eigenvalues --- 0.39971 0.41095 0.41714 0.42446 0.42594 Eigenvalues --- 0.43689 0.44437 0.45123 0.45542 0.46087 Eigenvalues --- 0.46661 0.46765 0.46902 0.47380 0.48377 Eigenvalues --- 0.49015 0.49978 0.51813 0.52322 0.52800 Eigenvalues --- 0.53960 0.54333 0.55602 0.56804 0.57235 Eigenvalues --- 0.60159 0.65554 1.27007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.26765487D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03784 0.40160 -0.26900 -0.19117 -0.01215 RFO-DIIS coefs: 0.01038 0.01850 0.00399 Iteration 1 RMS(Cart)= 0.00137605 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34574 -0.00003 -0.00004 -0.00008 -0.00012 3.34562 R2 3.18737 -0.00000 -0.00009 -0.00001 -0.00009 3.18727 R3 2.54069 0.00002 0.00001 0.00004 0.00005 2.54075 R4 2.58595 -0.00003 -0.00006 0.00003 -0.00003 2.58592 R5 1.82609 0.00004 -0.00012 0.00011 -0.00001 1.82607 R6 2.65967 -0.00009 0.00014 -0.00024 -0.00010 2.65957 R7 2.56724 -0.00002 0.00004 -0.00004 0.00000 2.56724 R8 2.49309 0.00002 0.00001 0.00005 0.00007 2.49316 R9 2.55186 -0.00001 -0.00001 0.00002 0.00001 2.55187 R10 2.49400 0.00001 -0.00001 0.00002 0.00001 2.49401 R11 2.54441 -0.00001 -0.00002 -0.00003 -0.00006 2.54435 R12 2.72105 0.00000 0.00005 0.00000 0.00005 2.72109 R13 2.53243 0.00001 -0.00001 0.00003 0.00002 2.53244 R14 2.53090 -0.00001 0.00006 -0.00006 -0.00000 2.53090 R15 2.19576 -0.00002 0.00002 -0.00002 -0.00000 2.19576 R16 2.04400 0.00001 -0.00002 0.00003 0.00001 2.04401 R17 2.04148 0.00001 -0.00003 0.00004 0.00001 2.04149 R18 2.92377 -0.00000 -0.00003 0.00001 -0.00002 2.92375 R19 2.05600 0.00001 -0.00002 0.00002 0.00001 2.05601 R20 2.06527 0.00001 -0.00004 0.00005 0.00001 2.06528 R21 2.95701 0.00002 -0.00003 0.00001 -0.00001 2.95700 R22 2.78943 -0.00001 -0.00009 0.00004 -0.00005 2.78938 R23 2.64207 0.00002 -0.00002 0.00004 0.00002 2.64209 R24 2.63703 -0.00003 0.00006 -0.00006 0.00001 2.63704 R25 2.62055 -0.00000 -0.00001 -0.00000 -0.00001 2.62054 R26 2.04771 0.00001 -0.00001 0.00002 0.00001 2.04773 R27 2.63995 -0.00004 0.00006 -0.00010 -0.00004 2.63991 R28 2.60843 -0.00000 0.00004 0.00001 0.00005 2.60847 R29 2.05903 0.00001 -0.00001 0.00002 0.00001 2.05905 R30 2.58314 0.00004 -0.00002 0.00009 0.00006 2.58320 R31 2.61397 0.00003 -0.00001 0.00004 0.00003 2.61400 R32 2.05076 0.00001 0.00001 0.00001 0.00002 2.05078 R33 2.64833 0.00001 0.00000 0.00005 0.00005 2.64838 R34 2.04392 0.00001 -0.00001 0.00002 0.00001 2.04394 R35 2.77961 -0.00002 0.00002 -0.00006 -0.00004 2.77958 R36 2.64735 -0.00001 0.00002 -0.00003 -0.00001 2.64734 R37 2.64849 -0.00002 0.00000 -0.00004 -0.00003 2.64846 R38 2.61819 0.00000 0.00002 0.00000 0.00003 2.61821 R39 2.04973 0.00001 -0.00004 0.00004 -0.00000 2.04973 R40 2.64722 -0.00001 0.00000 -0.00003 -0.00003 2.64720 R41 2.04922 0.00001 -0.00002 0.00002 -0.00000 2.04922 R42 2.64826 -0.00001 0.00002 -0.00003 -0.00001 2.64824 R43 2.70172 0.00003 -0.00004 0.00007 0.00003 2.70175 R44 2.61678 0.00002 -0.00000 0.00003 0.00003 2.61681 R45 2.04952 0.00001 -0.00003 0.00002 -0.00001 2.04951 R46 2.04879 0.00001 -0.00001 0.00002 0.00001 2.04880 A1 1.55447 0.00001 0.00001 0.00002 0.00003 1.55450 A2 1.90407 -0.00000 0.00009 -0.00006 0.00003 1.90410 A3 1.78712 0.00000 -0.00009 0.00011 0.00002 1.78714 A4 1.78532 -0.00000 -0.00006 0.00008 0.00002 1.78535 A5 1.91591 0.00001 0.00003 -0.00001 0.00001 1.91593 A6 2.11151 0.00001 -0.00001 0.00006 0.00006 2.11157 A7 2.25494 -0.00002 -0.00002 -0.00005 -0.00007 2.25487 A8 1.95777 0.00000 0.00001 -0.00001 0.00000 1.95777 A9 2.01095 0.00000 0.00008 -0.00012 -0.00004 2.01091 A10 2.15117 -0.00000 -0.00005 0.00005 0.00000 2.15117 A11 2.12105 0.00000 -0.00003 0.00006 0.00003 2.12108 A12 1.92545 -0.00001 0.00004 -0.00006 -0.00002 1.92543 A13 2.21655 -0.00000 0.00005 -0.00002 0.00003 2.21658 A14 2.14119 0.00001 -0.00009 0.00008 -0.00001 2.14118 A15 1.95642 0.00000 0.00001 -0.00003 -0.00002 1.95640 A16 1.87810 0.00000 -0.00004 0.00001 -0.00003 1.87807 A17 1.90983 -0.00001 0.00005 -0.00010 -0.00005 1.90978 A18 1.92151 -0.00000 0.00010 -0.00004 0.00006 1.92157 A19 1.88380 0.00001 -0.00002 0.00007 0.00005 1.88385 A20 1.91417 0.00000 -0.00011 0.00009 -0.00002 1.91415 A21 1.83748 -0.00000 0.00001 0.00001 0.00002 1.83750 A22 1.95292 -0.00000 0.00019 -0.00020 -0.00001 1.95292 A23 1.95699 0.00003 -0.00025 0.00038 0.00013 1.95712 A24 1.93255 0.00000 0.00009 -0.00007 0.00001 1.93256 A25 1.94338 -0.00000 0.00001 0.00001 0.00001 1.94339 A26 1.84287 -0.00002 -0.00003 -0.00013 -0.00016 1.84271 A27 2.09316 -0.00000 0.00010 -0.00010 0.00000 2.09316 A28 2.12442 -0.00001 -0.00001 0.00005 0.00004 2.12446 A29 2.06410 0.00001 -0.00009 0.00005 -0.00004 2.06406 A30 2.07659 -0.00001 0.00009 -0.00009 -0.00000 2.07659 A31 2.13674 0.00002 0.00002 0.00007 0.00009 2.13683 A32 2.06804 -0.00001 -0.00009 0.00001 -0.00008 2.06796 A33 2.06552 0.00000 -0.00004 0.00003 -0.00001 2.06551 A34 2.09038 -0.00002 0.00010 -0.00008 0.00002 2.09039 A35 2.12577 0.00001 -0.00007 0.00007 0.00000 2.12577 A36 2.06778 0.00001 0.00001 0.00006 0.00007 2.06785 A37 2.06674 0.00000 -0.00006 0.00001 -0.00005 2.06669 A38 2.14687 -0.00001 0.00005 -0.00007 -0.00003 2.14684 A39 2.09470 -0.00001 -0.00002 -0.00010 -0.00013 2.09458 A40 2.05393 -0.00000 -0.00003 -0.00001 -0.00003 2.05390 A41 2.09586 0.00001 -0.00001 -0.00003 -0.00004 2.09582 A42 2.13264 -0.00001 0.00004 0.00004 0.00008 2.13272 A43 2.22930 0.00003 -0.00003 0.00012 0.00009 2.22939 A44 2.04280 -0.00001 0.00001 -0.00003 -0.00002 2.04278 A45 2.01104 -0.00002 0.00002 -0.00009 -0.00007 2.01097 A46 1.96706 0.00000 -0.00000 0.00001 0.00001 1.96706 A47 2.19014 0.00002 -0.00003 0.00008 0.00004 2.19018 A48 2.12472 -0.00002 0.00004 -0.00008 -0.00004 2.12468 A49 1.94796 -0.00001 0.00005 -0.00004 0.00001 1.94797 A50 2.10012 -0.00000 -0.00007 0.00001 -0.00006 2.10006 A51 2.23507 0.00001 0.00002 0.00003 0.00006 2.23512 A52 1.99747 0.00000 -0.00007 0.00003 -0.00005 1.99742 A53 2.09716 -0.00001 0.00004 -0.00005 -0.00001 2.09714 A54 2.18851 0.00001 0.00003 0.00003 0.00006 2.18857 A55 2.12268 0.00000 -0.00001 0.00001 -0.00000 2.12268 A56 2.08034 0.00000 0.00000 -0.00000 -0.00000 2.08034 A57 2.08017 -0.00000 0.00001 -0.00001 0.00000 2.08017 A58 2.10529 0.00000 -0.00000 -0.00000 -0.00001 2.10528 A59 2.10800 -0.00000 0.00004 -0.00002 0.00002 2.10802 A60 2.06988 0.00000 -0.00004 0.00002 -0.00001 2.06987 A61 2.08948 0.00001 -0.00003 0.00003 0.00000 2.08948 A62 2.10007 -0.00000 -0.00002 0.00001 -0.00001 2.10006 A63 2.09364 -0.00001 0.00005 -0.00004 0.00001 2.09364 A64 2.09652 -0.00001 0.00005 -0.00004 0.00000 2.09653 A65 2.09223 0.00001 -0.00003 0.00003 0.00000 2.09224 A66 2.09443 0.00000 -0.00002 0.00001 -0.00001 2.09442 A67 2.08899 0.00000 -0.00004 0.00003 -0.00001 2.08898 A68 2.09328 -0.00001 0.00005 -0.00004 0.00001 2.09328 A69 2.10092 0.00000 -0.00001 0.00001 0.00000 2.10092 A70 2.10592 -0.00000 0.00002 -0.00001 0.00001 2.10593 A71 2.07801 0.00000 0.00003 -0.00001 0.00002 2.07803 A72 2.09926 0.00000 -0.00004 0.00002 -0.00003 2.09923 A73 3.14109 0.00000 -0.00015 0.00013 -0.00002 3.14107 A74 3.14055 0.00005 0.00048 0.00053 0.00101 3.14157 D1 -0.00538 -0.00001 0.00014 -0.00028 -0.00014 -0.00552 D2 3.08251 -0.00000 0.00019 -0.00013 0.00006 3.08257 D3 -0.00037 0.00001 -0.00018 0.00039 0.00022 -0.00016 D4 3.13292 0.00000 0.00006 0.00012 0.00019 3.13310 D5 -2.86817 0.00000 0.00119 -0.00031 0.00089 -2.86729 D6 -0.76777 -0.00000 0.00141 -0.00050 0.00091 -0.76686 D7 1.29919 -0.00001 0.00133 -0.00054 0.00078 1.29997 D8 0.00232 0.00001 -0.00010 0.00039 0.00029 0.00262 D9 3.13691 -0.00000 0.00005 -0.00009 -0.00004 3.13687 D10 -0.00527 -0.00001 0.00007 -0.00024 -0.00017 -0.00544 D11 3.13708 -0.00001 0.00015 -0.00024 -0.00009 3.13699 D12 -0.00476 0.00001 -0.00003 0.00019 0.00016 -0.00460 D13 -3.10663 0.00001 0.00003 0.00017 0.00020 -3.10643 D14 0.00149 -0.00002 0.00008 -0.00037 -0.00029 0.00120 D15 -3.13322 0.00000 -0.00006 0.00010 0.00004 -3.13318 D16 0.00666 -0.00000 -0.00003 0.00003 0.00000 0.00667 D17 -3.13565 -0.00000 -0.00010 0.00003 -0.00007 -3.13572 D18 3.10430 0.00000 -0.00009 0.00007 -0.00003 3.10428 D19 -0.03801 0.00000 -0.00016 0.00007 -0.00010 -0.03811 D20 1.78247 -0.00000 -0.00001 -0.00002 -0.00003 1.78244 D21 -0.33266 0.00000 -0.00011 0.00004 -0.00007 -0.33274 D22 -2.41148 0.00000 0.00001 -0.00002 -0.00001 -2.41148 D23 -1.31088 -0.00000 0.00006 -0.00005 0.00001 -1.31087 D24 2.85717 -0.00000 -0.00005 0.00001 -0.00004 2.85713 D25 0.77836 0.00000 0.00008 -0.00005 0.00003 0.77839 D26 0.00986 0.00000 -0.00007 0.00009 0.00002 0.00988 D27 -3.08032 -0.00000 -0.00011 -0.00006 -0.00017 -3.08049 D28 -0.01034 0.00000 -0.00007 0.00022 0.00015 -0.01019 D29 -3.14119 0.00000 -0.00004 0.00004 0.00000 -3.14119 D30 1.14638 -0.00002 0.00010 -0.00013 -0.00003 1.14635 D31 -0.96740 -0.00001 -0.00018 0.00014 -0.00004 -0.96743 D32 -3.01212 0.00002 -0.00020 0.00034 0.00015 -3.01197 D33 -3.04687 -0.00002 0.00013 -0.00016 -0.00003 -3.04691 D34 1.12254 -0.00001 -0.00015 0.00011 -0.00004 1.12249 D35 -0.92219 0.00002 -0.00017 0.00031 0.00014 -0.92204 D36 -0.95802 -0.00001 0.00005 -0.00004 0.00001 -0.95801 D37 -3.07180 -0.00000 -0.00023 0.00023 -0.00000 -3.07180 D38 1.16667 0.00002 -0.00025 0.00043 0.00018 1.16685 D39 -0.04711 0.00001 0.00026 0.00012 0.00037 -0.04674 D40 -3.12872 0.00001 0.00016 0.00007 0.00023 -3.12850 D41 1.99690 0.00000 0.00044 -0.00004 0.00040 1.99730 D42 -1.08471 0.00000 0.00034 -0.00009 0.00025 -1.08446 D43 -2.18072 -0.00001 0.00048 -0.00015 0.00032 -2.18039 D44 1.02086 -0.00001 0.00038 -0.00020 0.00018 1.02103 D45 0.09745 -0.00000 -0.00059 -0.00011 -0.00070 0.09676 D46 -3.03307 0.00000 -0.00051 -0.00000 -0.00051 -3.03358 D47 -1.95625 -0.00001 -0.00043 -0.00038 -0.00081 -1.95707 D48 1.19641 -0.00001 -0.00035 -0.00027 -0.00063 1.19578 D49 2.22845 -0.00000 -0.00052 -0.00021 -0.00074 2.22771 D50 -0.90207 0.00000 -0.00044 -0.00011 -0.00055 -0.90262 D51 -3.10695 0.00000 -0.00025 0.00011 -0.00014 -3.10708 D52 -0.03097 -0.00000 0.00004 -0.00005 -0.00002 -0.03099 D53 -0.02328 0.00000 -0.00015 0.00016 0.00001 -0.02327 D54 3.05269 -0.00000 0.00014 -0.00001 0.00013 3.05282 D55 0.05916 -0.00000 0.00049 -0.00027 0.00022 0.05938 D56 -3.12397 -0.00000 0.00048 -0.00021 0.00028 -3.12370 D57 -3.02342 0.00000 0.00039 -0.00031 0.00008 -3.02334 D58 0.07664 -0.00000 0.00038 -0.00025 0.00013 0.07677 D59 3.13991 -0.00000 0.00006 -0.00027 -0.00021 3.13970 D60 -0.06102 0.00000 -0.00019 0.00007 -0.00012 -0.06114 D61 0.06133 -0.00000 -0.00021 -0.00011 -0.00033 0.06100 D62 -3.13960 0.00000 -0.00047 0.00023 -0.00024 -3.13984 D63 -3.10828 0.00000 0.00006 0.00013 0.00019 -3.10809 D64 0.09583 0.00000 0.00010 0.00017 0.00027 0.09610 D65 0.09348 -0.00000 0.00032 -0.00022 0.00010 0.09358 D66 -2.98560 0.00000 0.00036 -0.00018 0.00018 -2.98542 D67 -0.04015 0.00000 -0.00010 0.00014 0.00004 -0.04011 D68 3.03587 0.00000 -0.00015 0.00010 -0.00004 3.03583 D69 3.05457 -0.00000 -0.00026 0.00016 -0.00010 3.05447 D70 -0.04451 0.00000 -0.00025 0.00010 -0.00016 -0.04467 D71 0.08255 0.00000 -0.00004 0.00012 0.00008 0.08263 D72 -3.11730 0.00001 0.00001 0.00029 0.00030 -3.11700 D73 -3.06994 0.00000 -0.00012 0.00002 -0.00011 -3.07004 D74 0.01339 0.00001 -0.00007 0.00018 0.00012 0.01351 D75 0.00615 -0.00001 0.00018 -0.00044 -0.00026 0.00589 D76 3.13635 -0.00001 0.00015 -0.00025 -0.00010 3.13625 D77 -3.12634 -0.00000 -0.00008 -0.00015 -0.00023 -3.12657 D78 0.00386 -0.00000 -0.00012 0.00004 -0.00007 0.00379 D79 -3.06730 -0.00001 -0.00103 -0.00032 -0.00135 -3.06864 D80 0.07411 -0.00001 -0.00103 -0.00028 -0.00131 0.07280 D81 0.08629 -0.00001 -0.00099 -0.00052 -0.00151 0.08478 D82 -3.05549 -0.00001 -0.00099 -0.00048 -0.00147 -3.05696 D83 -3.13870 -0.00000 -0.00003 0.00001 -0.00002 -3.13872 D84 0.00929 -0.00000 -0.00012 -0.00002 -0.00014 0.00916 D85 0.00308 -0.00000 -0.00003 -0.00003 -0.00006 0.00302 D86 -3.13211 -0.00000 -0.00012 -0.00006 -0.00017 -3.13228 D87 3.13903 0.00000 0.00002 -0.00001 0.00001 3.13904 D88 -0.00136 -0.00000 0.00004 -0.00002 0.00002 -0.00134 D89 -0.00275 0.00000 0.00002 0.00003 0.00005 -0.00270 D90 3.14005 0.00000 0.00004 0.00002 0.00005 3.14010 D91 -0.00117 0.00000 0.00002 0.00001 0.00003 -0.00113 D92 -3.14060 -0.00000 -0.00002 -0.00000 -0.00002 -3.14063 D93 3.13416 0.00000 0.00010 0.00005 0.00015 3.13431 D94 -0.00528 0.00000 0.00006 0.00003 0.00009 -0.00519 D95 -0.00111 -0.00000 -0.00000 -0.00000 -0.00001 -0.00112 D96 3.14137 -0.00000 -0.00003 -0.00003 -0.00005 3.14131 D97 3.13833 0.00000 0.00004 0.00001 0.00005 3.13838 D98 -0.00237 -0.00000 0.00002 -0.00001 0.00000 -0.00237 D99 0.00144 0.00000 -0.00000 0.00000 0.00000 0.00144 D100 -3.14096 -0.00000 0.00001 -0.00001 -0.00001 -3.14097 D101 -3.14104 0.00000 0.00002 0.00003 0.00005 -3.14099 D102 -0.00026 0.00000 0.00003 0.00001 0.00004 -0.00021 D103 0.00051 -0.00000 -0.00001 -0.00001 -0.00002 0.00049 D104 3.14089 -0.00000 -0.00002 -0.00000 -0.00003 3.14086 D105 -3.14027 0.00000 -0.00002 0.00000 -0.00002 -3.14029 D106 0.00010 0.00000 -0.00003 0.00001 -0.00002 0.00009 Item Value Threshold Converged? Maximum Force 0.000092 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.007735 0.000006 NO RMS Displacement 0.001376 0.000004 NO Predicted change in Energy=-1.385679D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189523 5.351938 7.721418 2 9 0 -0.346074 7.419081 1.480741 3 9 0 2.970839 10.154106 4.812026 4 8 0 2.737792 5.924519 5.047531 5 1 0 1.791261 5.738688 4.989987 6 7 0 5.145682 6.092008 1.614535 7 7 0 4.906969 8.151185 2.518944 8 7 0 4.749307 7.196674 3.461071 9 7 0 1.888645 7.722077 8.747937 10 7 0 -0.110268 9.158159 15.938796 11 6 0 5.142749 7.438416 1.433509 12 6 0 4.889844 5.979051 2.903874 13 6 0 4.426014 7.543386 4.820741 14 6 0 2.929146 7.315822 5.139131 15 6 0 2.023364 8.097053 4.130289 16 6 0 1.201516 7.395591 3.242995 17 6 0 0.437999 8.106563 2.329441 18 6 0 0.413263 9.503289 2.319751 19 6 0 1.258300 10.182499 3.174114 20 6 0 2.059877 9.488932 4.037278 21 6 0 2.578194 7.838785 6.474100 22 6 0 2.211161 7.117793 7.596101 23 6 0 1.750272 5.499957 9.343107 24 6 0 1.637504 6.843154 9.726780 25 6 0 1.265113 7.317619 11.068318 26 6 0 1.080042 6.429951 12.136191 27 6 0 0.725994 6.899224 13.390799 28 6 0 0.552604 8.274291 13.594435 29 6 0 0.737882 9.171201 12.533718 30 6 0 1.091312 8.691526 11.283699 31 6 0 0.186938 8.762200 14.887604 32 1 0 5.325676 7.908620 0.476743 33 1 0 4.798558 5.064039 3.470871 34 1 0 1.182089 6.312961 3.201175 35 1 0 -0.313702 10.004528 1.681385 36 1 0 2.596884 8.916225 6.602490 37 1 0 1.585027 4.617866 9.946829 38 1 0 1.216223 5.362438 12.000620 39 1 0 0.584854 6.207847 14.214203 40 1 0 0.603417 10.235249 12.694895 41 1 0 1.236409 9.376831 10.456205 42 1 0 4.683551 8.590790 4.963397 43 1 0 5.013253 6.923865 5.503220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046161 0.000000 3 F 5.668848 5.438725 0.000000 4 O 2.788928 4.946305 4.242544 0.000000 5 H 2.787276 4.439226 4.573728 0.966316 0.000000 6 N 6.824998 5.651407 5.608433 4.196599 4.771860 7 N 6.502771 5.404470 3.608118 4.007134 4.651218 8 N 5.301519 5.471204 3.705999 2.860319 3.635016 9 N 2.600351 7.609067 4.751558 4.200627 4.250353 10 N 9.343536 14.564181 11.588363 11.712708 11.626909 11 C 7.253464 5.489060 4.848354 4.597484 5.173982 12 C 5.558213 5.613718 4.975411 3.038020 3.743108 13 C 4.268286 5.826137 2.988892 2.349948 3.198047 14 C 3.327475 4.911369 2.857376 1.407384 1.950481 15 C 4.523216 3.618561 2.365151 2.464071 2.520881 16 C 5.020852 2.345448 3.633424 2.789363 2.478932 17 C 6.303112 1.344505 4.095234 4.175928 3.810073 18 C 7.040371 2.371593 3.629902 5.064762 4.816768 19 C 6.699214 3.616352 2.369884 4.881493 4.829999 20 C 5.541157 4.075385 1.368409 3.766327 3.878677 21 C 2.809142 5.801821 2.877042 2.392694 2.689286 22 C 1.770428 6.635349 4.188960 2.862944 2.978267 23 C 1.686631 8.360293 6.609205 4.428027 4.359854 24 C 2.559282 8.500790 6.074126 4.893863 4.866282 25 C 3.990009 9.722543 7.077878 6.352903 6.302060 26 C 4.677956 10.795869 8.431360 7.297444 7.214700 27 C 6.056227 11.969505 9.446107 8.637563 8.547237 28 C 6.761063 12.177052 9.301198 9.129405 9.055389 29 C 6.312865 11.243362 8.097947 8.401403 8.354617 30 C 5.004874 9.989153 6.895965 7.018334 6.987130 31 C 8.185013 13.484511 10.545368 10.553971 10.472740 32 H 8.298035 5.780692 5.420529 5.614793 6.129442 33 H 4.995708 5.997839 5.572077 2.733686 3.436088 34 H 4.729808 2.553170 4.533085 2.445431 1.975026 35 H 8.024633 2.593423 4.539988 6.106474 5.794402 36 H 3.757936 6.093830 2.208610 3.374620 3.653209 37 H 2.420068 9.124177 7.677020 5.199936 5.086163 38 H 4.388507 10.832285 8.815592 7.139787 7.044232 39 H 6.742685 12.824772 10.472194 9.420366 9.314596 40 H 7.148281 11.601275 8.231094 9.034385 8.999758 41 H 4.958553 9.321802 5.955600 6.589868 6.589649 42 H 4.931229 6.228878 2.323845 3.301826 4.062085 43 H 3.919797 6.719223 3.883769 2.526670 3.471208 6 7 8 9 10 6 N 0.000000 7 N 2.261669 0.000000 8 N 2.187943 1.350390 0.000000 9 N 8.009421 6.935039 6.034102 0.000000 10 N 15.563121 14.362420 13.533533 7.600424 0.000000 11 C 1.358526 1.319773 2.079482 8.010650 15.522728 12 C 1.319321 2.206045 1.346412 6.796941 14.318416 13 C 3.592238 2.428787 1.439941 4.679000 12.115961 14 C 4.339761 3.387476 2.478521 3.777719 11.369477 15 C 4.483089 3.303716 2.947762 4.634806 12.046542 16 C 4.461799 3.850397 3.560048 5.557258 12.884518 17 C 5.170280 4.473208 4.549270 6.591607 13.660930 18 C 5.876219 4.696941 5.042257 6.831620 13.633473 19 C 5.854583 4.227088 4.602676 6.125235 12.878640 20 C 5.189506 3.492970 3.580432 5.034025 12.102276 21 C 5.767026 4.600440 3.768870 2.378956 9.927188 22 C 6.741126 5.840617 4.852513 1.340112 8.896780 23 C 8.462278 7.972638 6.816994 2.304603 7.768345 24 C 8.870178 8.022048 7.004813 1.339295 6.855881 25 C 10.292470 9.330045 8.368061 2.436503 5.385241 26 C 11.284895 10.492829 9.450347 3.715332 4.829055 27 C 12.604190 11.715169 10.717976 4.856440 3.506339 28 C 13.014481 11.901351 11.020827 5.057518 2.591651 29 C 12.171224 10.895753 10.114505 4.213830 3.509143 30 C 10.802228 9.574557 8.764076 2.829428 4.830266 31 C 14.418509 13.252765 12.402892 6.455476 1.161947 32 H 2.151057 2.098746 3.121743 8.958829 16.437333 33 H 2.150162 3.232397 2.133227 6.586363 14.010980 34 H 4.275080 4.209422 3.684228 5.766402 13.115347 35 H 6.716930 5.602837 6.056845 7.745712 14.283959 36 H 6.273138 4.753644 4.178312 2.555491 9.723879 37 H 9.180331 8.870914 7.663418 3.341504 7.706618 38 H 11.128507 10.549924 9.421837 4.074309 5.628171 39 H 13.400232 12.618888 11.573690 5.820038 3.487371 40 H 12.671740 11.243392 10.568105 4.852456 3.491756 41 H 10.210171 8.830364 8.125604 2.466131 5.649793 42 H 4.203850 2.493696 2.050577 4.784235 11.990079 43 H 3.978868 3.228547 2.077129 4.574768 11.838234 11 12 13 14 15 11 C 0.000000 12 C 2.087027 0.000000 13 C 3.463823 2.517272 0.000000 14 C 4.318183 3.260010 1.547182 0.000000 15 C 4.175762 3.769183 2.560469 1.564777 0.000000 16 C 4.336980 3.965521 3.592842 2.566399 1.398132 17 C 4.835678 4.967415 4.735822 3.837375 2.399276 18 C 5.236140 5.727237 5.118432 4.366187 2.801423 19 C 5.064449 5.561486 4.439675 3.856275 2.418403 20 C 4.526404 4.648934 3.161894 2.586913 1.395461 21 C 5.669638 4.642074 2.497058 1.476076 2.422393 22 C 6.831878 5.521691 3.576217 2.567376 3.606394 23 C 8.822033 7.179844 5.637995 4.728691 5.830349 24 C 9.023272 7.607656 5.686417 4.789392 5.748206 25 C 10.386539 9.032640 7.005318 6.158268 7.022728 26 C 11.492171 9.997678 8.121026 7.291282 8.231862 27 C 12.758340 11.320775 9.356868 8.550874 9.427354 28 C 13.025216 11.762987 9.618484 8.835088 9.579385 29 C 12.067313 10.961866 8.702995 7.932464 8.568774 30 C 10.724303 9.592072 7.362629 6.559414 7.238329 31 C 14.398789 13.170915 10.990769 10.229586 10.933193 32 H 1.081644 3.131158 4.451191 5.275663 4.928404 33 H 3.147535 1.080308 2.847473 3.368726 4.163618 34 H 4.480861 3.734613 3.828836 2.795284 2.180362 35 H 6.034834 6.691475 6.194972 5.449882 3.885545 36 H 5.948421 5.250183 2.899144 2.193880 2.666786 37 H 9.648291 7.897965 6.550317 5.674467 6.791835 38 H 11.462597 9.829877 8.161492 7.336882 8.370885 39 H 13.624789 12.104083 10.235982 9.438234 10.359718 40 H 12.459800 11.504467 9.157548 8.427434 8.940951 41 H 10.021277 9.051530 6.730049 5.948478 6.501872 42 H 3.741516 3.332473 1.087995 2.175859 2.830979 43 H 4.104154 2.768484 1.092901 2.151671 3.492957 16 17 18 19 20 16 C 0.000000 17 C 1.386730 0.000000 18 C 2.432307 1.396979 0.000000 19 C 2.788337 2.386603 1.380344 0.000000 20 C 2.397863 2.730959 2.379378 1.366972 0.000000 21 C 3.540014 4.672294 4.971530 4.257349 2.988267 22 C 4.477286 5.644420 6.063242 5.463912 4.279067 23 C 6.411390 7.596576 8.194009 7.760458 6.645269 24 C 6.521867 7.599713 7.964871 7.364269 6.288798 25 C 7.825970 8.813315 9.057606 8.397978 7.401471 26 C 8.946292 9.969733 10.307885 9.717623 8.712625 27 C 10.171058 11.130779 11.377480 10.744482 9.796641 28 C 10.408915 11.266825 11.342325 10.617078 9.751229 29 C 9.470232 10.264047 10.224519 9.428455 8.604541 30 C 8.145214 8.997096 9.026133 8.247197 7.354223 31 C 11.768343 12.577772 12.591718 11.847823 11.034745 32 H 4.992398 5.230779 5.483744 5.384225 5.083329 33 H 4.292642 5.438225 6.345300 6.230580 5.234585 34 H 1.083611 2.128520 3.397969 3.870382 3.399466 35 H 3.397214 2.141799 1.089600 2.175109 3.383776 36 H 3.942790 4.855439 4.843006 3.892174 2.682664 37 H 7.266652 8.456434 9.133056 8.771634 7.673041 38 H 8.990546 10.083033 10.559859 10.056936 9.008581 39 H 11.052530 12.036373 12.343718 11.753083 10.794027 40 H 9.887355 10.583067 10.402670 9.543423 8.810936 41 H 7.480436 8.264099 8.178963 7.326556 6.472502 42 H 4.063601 5.019653 5.104594 4.179404 2.923701 43 H 4.456510 5.692503 6.160179 5.490273 4.177438 21 22 23 24 25 21 C 0.000000 22 C 1.383268 0.000000 23 C 3.792990 2.425251 0.000000 24 C 3.529322 2.223579 1.401464 0.000000 25 C 4.806520 3.604334 2.552573 1.470889 0.000000 26 C 6.023997 4.729161 3.019174 2.507341 1.400913 27 C 7.221782 5.985984 4.403510 3.776112 2.420665 28 C 7.415649 6.329953 5.215854 4.264260 2.793592 29 C 6.471558 5.546810 4.968196 3.756065 2.420978 30 C 5.105902 4.162821 3.792920 2.477660 1.401505 31 C 8.795331 7.743873 6.620248 5.693942 4.223295 32 H 6.597107 7.810945 9.858883 10.015039 11.358649 33 H 4.652808 5.284889 6.630628 7.231453 8.676696 34 H 3.871600 4.584988 6.221506 6.562929 7.931467 35 H 6.001967 7.049258 9.124315 8.861708 9.890735 36 H 1.085224 2.090551 4.460787 3.870300 4.926741 37 H 4.839478 3.488209 1.081605 2.236757 2.940875 38 H 6.207229 4.844684 2.714129 2.745969 2.166635 39 H 8.157363 6.875475 5.058349 4.652811 3.404547 40 H 6.952775 6.188786 5.913776 4.624429 3.405313 41 H 4.474721 3.772743 4.066103 2.666919 2.148455 42 H 2.698196 3.900457 6.110584 5.917977 7.111733 43 H 2.776544 3.502781 5.236343 5.407463 6.721154 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.409618 1.400836 0.000000 29 C 2.790977 2.428292 1.401390 0.000000 30 C 2.416938 2.790281 2.409105 1.384756 0.000000 31 C 3.715817 2.449834 1.429703 2.451856 3.716317 32 H 12.496182 13.745864 13.963873 12.961968 11.633274 33 H 9.527898 10.879276 11.437674 10.746770 9.377773 34 H 8.936364 10.216660 10.595420 9.770528 8.425735 35 H 11.136565 12.158710 12.069174 10.934962 9.792981 36 H 6.253336 7.324592 7.312896 6.220962 4.922495 37 H 2.886514 4.219414 5.266913 5.304951 4.315748 38 H 1.084670 2.129467 3.385192 3.875522 3.407697 39 H 2.147715 1.084398 2.157625 3.410119 3.874663 40 H 3.875514 3.410039 2.158033 1.084554 2.147695 41 H 3.395718 3.874390 3.395831 2.146363 1.084179 42 H 8.312849 9.462808 9.573907 8.556573 7.270526 43 H 7.727250 8.977477 9.337494 8.529784 7.205566 31 32 33 34 35 31 C 0.000000 32 H 15.323450 0.000000 33 H 12.856330 4.163448 0.000000 34 H 11.981724 5.209411 3.835543 0.000000 35 H 13.273968 6.135680 7.331159 4.263193 0.000000 36 H 8.629871 6.781323 5.430815 4.510829 5.820068 37 H 6.598591 10.700656 7.243196 6.967033 10.046833 38 H 4.577388 12.496815 9.256284 8.850700 11.418243 39 H 2.671427 14.631672 11.596672 11.029711 13.126070 40 H 2.674191 13.303990 11.376434 10.288339 11.054037 41 H 4.595265 10.884273 8.948965 7.875640 8.932766 42 H 10.896733 4.583421 3.831297 4.533671 6.143516 43 H 10.711650 5.131551 2.763239 4.511145 7.243849 36 37 38 39 40 36 H 0.000000 37 H 5.539346 0.000000 38 H 6.608739 2.215505 0.000000 39 H 8.325969 4.662496 2.452202 0.000000 40 H 6.544550 6.330119 4.960023 4.304487 0.000000 41 H 4.112684 4.798827 4.301276 4.958784 2.479777 42 H 2.673334 7.086577 8.483344 10.394958 8.895381 43 H 3.319146 6.067621 7.685811 9.798195 9.062676 41 42 43 41 H 0.000000 42 H 6.532349 0.000000 43 H 6.694300 1.782905 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170160 0.0584859 0.0553850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4643392053 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.001243 -0.000848 0.000571 Rot= 1.000000 0.000016 -0.000006 -0.000049 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 221. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3360 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1792. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2446 2222. Error on total polarization charges = 0.00861 SCF Done: E(RPBE1PBE) = -1753.09702327 A.U. after 8 cycles NFock= 8 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 0.000014373 0.000018706 -0.000020825 2 9 -0.000007401 0.000006268 -0.000000020 3 9 -0.000011082 -0.000010328 -0.000004382 4 8 0.000054604 0.000074233 -0.000018211 5 1 -0.000044916 -0.000009105 0.000012583 6 7 -0.000012416 0.000009465 -0.000005400 7 7 -0.000015147 0.000017170 0.000017920 8 7 0.000003228 0.000016143 -0.000021918 9 7 -0.000012721 0.000002681 0.000012430 10 7 0.000000669 -0.000005599 -0.000021712 11 6 0.000007598 -0.000039673 0.000021212 12 6 0.000010647 0.000005651 0.000003410 13 6 -0.000002926 0.000019327 -0.000013101 14 6 0.000024705 -0.000131553 0.000040789 15 6 -0.000030104 0.000077533 -0.000016364 16 6 -0.000014342 -0.000030412 0.000003946 17 6 0.000018235 0.000018176 0.000015660 18 6 0.000003066 -0.000019142 0.000000024 19 6 -0.000027353 -0.000007342 -0.000034561 20 6 0.000030587 -0.000018046 0.000041192 21 6 0.000001553 0.000031872 -0.000030984 22 6 -0.000012940 -0.000027140 0.000006655 23 6 -0.000005953 -0.000003053 0.000029239 24 6 0.000003248 0.000002641 -0.000016247 25 6 0.000008416 -0.000001835 -0.000005982 26 6 -0.000008584 0.000017369 0.000011631 27 6 0.000007162 0.000004692 -0.000023954 28 6 -0.000003446 0.000004383 -0.000008448 29 6 0.000002082 -0.000021680 0.000001466 30 6 0.000006630 0.000002233 0.000003158 31 6 0.000006165 0.000009653 0.000038044 32 1 -0.000001611 0.000001403 -0.000001707 33 1 -0.000001987 -0.000011466 -0.000008176 34 1 -0.000001312 -0.000001453 -0.000015651 35 1 -0.000001477 0.000007504 0.000001350 36 1 0.000006974 0.000002262 0.000003423 37 1 0.000004718 -0.000003574 0.000001012 38 1 -0.000000577 -0.000008427 -0.000002981 39 1 0.000000650 -0.000002523 0.000007733 40 1 -0.000000607 0.000006209 0.000003634 41 1 0.000001559 0.000000325 -0.000002888 42 1 -0.000004795 0.000008265 -0.000001361 43 1 0.000004829 -0.000011813 -0.000001636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131553 RMS 0.000021698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065571 RMS 0.000009977 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= -1.30D-07 DEPred=-1.39D-07 R= 9.38D-01 Trust test= 9.38D-01 RLast= 4.02D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00167 0.00246 0.00878 0.01154 0.01198 Eigenvalues --- 0.01309 0.01484 0.01567 0.01722 0.01746 Eigenvalues --- 0.01796 0.01831 0.02004 0.02036 0.02069 Eigenvalues --- 0.02074 0.02080 0.02138 0.02144 0.02178 Eigenvalues --- 0.02181 0.02185 0.02208 0.02215 0.02237 Eigenvalues --- 0.02262 0.02295 0.02340 0.02360 0.02386 Eigenvalues --- 0.02507 0.02516 0.02556 0.03317 0.04476 Eigenvalues --- 0.05514 0.05984 0.06674 0.06917 0.07542 Eigenvalues --- 0.07919 0.08405 0.09432 0.12412 0.13119 Eigenvalues --- 0.15730 0.15877 0.15991 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16008 0.16057 0.16229 Eigenvalues --- 0.16405 0.17543 0.20557 0.22035 0.22190 Eigenvalues --- 0.22897 0.23147 0.23560 0.23673 0.23735 Eigenvalues --- 0.23850 0.24191 0.24432 0.24914 0.24981 Eigenvalues --- 0.25014 0.25201 0.25256 0.25850 0.25947 Eigenvalues --- 0.27601 0.28072 0.31521 0.32584 0.34359 Eigenvalues --- 0.34484 0.34939 0.35097 0.35199 0.35322 Eigenvalues --- 0.35372 0.35445 0.35519 0.35536 0.35704 Eigenvalues --- 0.35796 0.35899 0.36226 0.36618 0.38403 Eigenvalues --- 0.40075 0.41086 0.41735 0.42054 0.42469 Eigenvalues --- 0.43790 0.44414 0.44743 0.45597 0.45882 Eigenvalues --- 0.46679 0.46746 0.47107 0.47302 0.48706 Eigenvalues --- 0.49429 0.49831 0.51739 0.52302 0.52495 Eigenvalues --- 0.53959 0.54271 0.55392 0.55881 0.57460 Eigenvalues --- 0.60607 0.68382 1.27034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.18236136D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59963 -0.21025 -0.24641 -0.20094 -0.01480 RFO-DIIS coefs: 0.06228 0.00328 -0.00150 0.00871 Iteration 1 RMS(Cart)= 0.00203104 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34562 -0.00002 -0.00019 0.00005 -0.00014 3.34548 R2 3.18727 0.00002 -0.00019 0.00014 -0.00005 3.18722 R3 2.54075 0.00000 0.00009 -0.00005 0.00004 2.54079 R4 2.58592 -0.00001 -0.00002 -0.00005 -0.00007 2.58585 R5 1.82607 0.00004 -0.00007 0.00009 0.00002 1.82609 R6 2.65957 -0.00007 -0.00012 -0.00002 -0.00014 2.65943 R7 2.56724 -0.00002 0.00001 -0.00003 -0.00002 2.56723 R8 2.49316 -0.00001 0.00013 -0.00008 0.00005 2.49320 R9 2.55187 -0.00002 0.00003 -0.00004 -0.00001 2.55186 R10 2.49401 0.00001 0.00001 0.00000 0.00001 2.49402 R11 2.54435 0.00001 -0.00010 0.00006 -0.00004 2.54431 R12 2.72109 -0.00001 0.00010 -0.00006 0.00004 2.72113 R13 2.53244 0.00000 0.00003 -0.00003 0.00001 2.53245 R14 2.53090 -0.00001 0.00001 -0.00000 0.00000 2.53091 R15 2.19576 -0.00002 0.00001 -0.00002 -0.00001 2.19575 R16 2.04401 0.00000 0.00002 -0.00001 0.00001 2.04402 R17 2.04149 0.00001 0.00000 0.00001 0.00001 2.04150 R18 2.92375 -0.00000 0.00000 -0.00003 -0.00003 2.92372 R19 2.05601 0.00001 -0.00000 0.00002 0.00002 2.05603 R20 2.06528 0.00001 0.00000 0.00002 0.00002 2.06530 R21 2.95700 0.00004 -0.00005 0.00013 0.00008 2.95708 R22 2.78938 -0.00001 -0.00011 0.00003 -0.00008 2.78930 R23 2.64209 0.00002 0.00000 0.00004 0.00004 2.64213 R24 2.63704 -0.00003 0.00002 -0.00003 -0.00001 2.63703 R25 2.62054 -0.00000 -0.00002 0.00001 -0.00001 2.62053 R26 2.04773 0.00000 0.00001 0.00000 0.00001 2.04774 R27 2.63991 -0.00002 -0.00006 0.00001 -0.00004 2.63986 R28 2.60847 -0.00002 0.00011 -0.00010 0.00001 2.60848 R29 2.05905 0.00000 0.00001 0.00000 0.00001 2.05906 R30 2.58320 0.00002 0.00009 -0.00002 0.00007 2.58327 R31 2.61400 0.00001 0.00000 0.00003 0.00003 2.61403 R32 2.05078 0.00000 0.00002 -0.00000 0.00002 2.05079 R33 2.64838 0.00000 0.00009 -0.00005 0.00004 2.64842 R34 2.04394 0.00000 0.00001 0.00000 0.00001 2.04395 R35 2.77958 -0.00000 -0.00005 0.00001 -0.00003 2.77955 R36 2.64734 -0.00000 -0.00001 0.00000 -0.00001 2.64733 R37 2.64846 -0.00000 -0.00005 0.00003 -0.00003 2.64843 R38 2.61821 -0.00001 0.00005 -0.00004 0.00001 2.61823 R39 2.04973 0.00001 -0.00002 0.00002 0.00000 2.04973 R40 2.64720 -0.00000 -0.00004 0.00001 -0.00002 2.64717 R41 2.04922 0.00001 -0.00001 0.00002 0.00001 2.04922 R42 2.64824 -0.00001 -0.00001 -0.00001 -0.00002 2.64822 R43 2.70175 0.00001 0.00003 0.00001 0.00004 2.70179 R44 2.61681 0.00000 0.00005 -0.00002 0.00003 2.61684 R45 2.04951 0.00001 -0.00002 0.00002 0.00000 2.04951 R46 2.04880 0.00000 0.00000 0.00000 0.00001 2.04881 A1 1.55450 0.00000 0.00004 -0.00001 0.00003 1.55453 A2 1.90410 -0.00000 0.00007 -0.00003 0.00004 1.90414 A3 1.78714 -0.00001 0.00005 -0.00006 -0.00001 1.78713 A4 1.78535 -0.00002 0.00010 -0.00012 -0.00002 1.78533 A5 1.91593 0.00001 -0.00002 0.00005 0.00003 1.91596 A6 2.11157 -0.00000 0.00012 -0.00008 0.00004 2.11161 A7 2.25487 -0.00001 -0.00010 0.00002 -0.00008 2.25479 A8 1.95777 -0.00000 -0.00001 0.00000 -0.00001 1.95777 A9 2.01091 0.00002 -0.00011 0.00012 0.00001 2.01093 A10 2.15117 -0.00001 0.00003 -0.00005 -0.00002 2.15115 A11 2.12108 -0.00001 0.00008 -0.00007 0.00001 2.12108 A12 1.92543 -0.00000 -0.00002 -0.00000 -0.00002 1.92541 A13 2.21658 -0.00001 0.00008 -0.00008 -0.00001 2.21657 A14 2.14118 0.00001 -0.00006 0.00008 0.00002 2.14120 A15 1.95640 -0.00000 0.00000 -0.00003 -0.00003 1.95637 A16 1.87807 0.00000 -0.00007 0.00006 -0.00001 1.87806 A17 1.90978 -0.00001 -0.00003 -0.00004 -0.00007 1.90971 A18 1.92157 -0.00000 0.00010 -0.00004 0.00006 1.92163 A19 1.88385 0.00000 0.00006 -0.00002 0.00004 1.88389 A20 1.91415 0.00000 -0.00007 0.00007 -0.00000 1.91415 A21 1.83750 -0.00000 0.00003 0.00006 0.00008 1.83758 A22 1.95292 0.00001 0.00004 0.00003 0.00007 1.95299 A23 1.95712 0.00001 -0.00002 0.00015 0.00013 1.95725 A24 1.93256 -0.00000 0.00007 -0.00009 -0.00003 1.93254 A25 1.94339 0.00001 0.00002 0.00003 0.00005 1.94344 A26 1.84271 -0.00002 -0.00012 -0.00017 -0.00030 1.84241 A27 2.09316 0.00001 -0.00001 0.00005 0.00003 2.09320 A28 2.12446 -0.00002 0.00011 -0.00013 -0.00002 2.12444 A29 2.06406 0.00001 -0.00009 0.00007 -0.00001 2.06405 A30 2.07659 -0.00002 0.00002 -0.00004 -0.00002 2.07657 A31 2.13683 0.00002 0.00008 0.00006 0.00015 2.13698 A32 2.06796 -0.00000 -0.00009 -0.00003 -0.00012 2.06784 A33 2.06551 0.00000 -0.00003 0.00002 -0.00001 2.06550 A34 2.09039 -0.00002 0.00005 -0.00006 -0.00000 2.09039 A35 2.12577 0.00001 -0.00002 0.00003 0.00002 2.12579 A36 2.06785 -0.00000 0.00013 -0.00009 0.00004 2.06789 A37 2.06669 0.00001 -0.00011 0.00010 -0.00001 2.06668 A38 2.14684 -0.00001 -0.00003 -0.00001 -0.00003 2.14681 A39 2.09458 0.00001 -0.00025 0.00018 -0.00007 2.09451 A40 2.05390 -0.00000 -0.00006 0.00004 -0.00002 2.05387 A41 2.09582 0.00001 -0.00010 0.00009 -0.00000 2.09582 A42 2.13272 -0.00001 0.00017 -0.00014 0.00003 2.13275 A43 2.22939 -0.00000 0.00001 0.00005 0.00005 2.22944 A44 2.04278 0.00000 0.00002 -0.00002 0.00001 2.04279 A45 2.01097 -0.00000 -0.00003 -0.00003 -0.00006 2.01090 A46 1.96706 0.00000 0.00002 0.00000 0.00002 1.96708 A47 2.19018 0.00000 -0.00001 0.00004 0.00002 2.19020 A48 2.12468 -0.00000 0.00000 -0.00004 -0.00003 2.12464 A49 1.94797 -0.00001 0.00004 -0.00005 -0.00001 1.94796 A50 2.10006 0.00000 -0.00011 0.00004 -0.00007 2.09999 A51 2.23512 0.00001 0.00007 0.00001 0.00008 2.23520 A52 1.99742 0.00001 -0.00009 0.00006 -0.00003 1.99739 A53 2.09714 -0.00001 0.00001 -0.00005 -0.00004 2.09710 A54 2.18857 0.00000 0.00008 -0.00000 0.00008 2.18865 A55 2.12268 0.00000 -0.00001 0.00001 0.00001 2.12268 A56 2.08034 0.00000 -0.00001 0.00001 0.00000 2.08034 A57 2.08017 -0.00001 0.00001 -0.00002 -0.00001 2.08016 A58 2.10528 0.00000 -0.00001 0.00002 0.00000 2.10529 A59 2.10802 -0.00000 0.00004 -0.00002 0.00002 2.10804 A60 2.06987 -0.00000 -0.00002 0.00001 -0.00002 2.06985 A61 2.08948 0.00001 -0.00001 0.00002 0.00001 2.08949 A62 2.10006 -0.00000 -0.00001 0.00001 -0.00001 2.10005 A63 2.09364 -0.00001 0.00002 -0.00003 -0.00000 2.09364 A64 2.09653 -0.00001 0.00003 -0.00003 -0.00001 2.09652 A65 2.09224 0.00000 -0.00001 0.00002 0.00001 2.09225 A66 2.09442 0.00000 -0.00002 0.00002 -0.00000 2.09442 A67 2.08898 0.00001 -0.00003 0.00003 0.00000 2.08898 A68 2.09328 -0.00001 0.00003 -0.00003 -0.00000 2.09328 A69 2.10092 -0.00000 -0.00000 0.00000 0.00000 2.10092 A70 2.10593 -0.00000 0.00001 -0.00001 0.00001 2.10593 A71 2.07803 -0.00000 0.00004 -0.00002 0.00002 2.07804 A72 2.09923 0.00000 -0.00005 0.00003 -0.00002 2.09921 A73 3.14107 0.00001 -0.00005 0.00008 0.00002 3.14109 A74 3.14157 -0.00001 0.00024 -0.00031 -0.00007 3.14150 D1 -0.00552 0.00000 0.00014 -0.00005 0.00009 -0.00543 D2 3.08257 0.00000 0.00033 -0.00005 0.00028 3.08284 D3 -0.00016 -0.00000 -0.00006 0.00005 -0.00002 -0.00017 D4 3.13310 0.00000 0.00015 0.00003 0.00018 3.13329 D5 -2.86729 -0.00000 0.00116 -0.00038 0.00077 -2.86652 D6 -0.76686 -0.00000 0.00127 -0.00044 0.00083 -0.76603 D7 1.29997 -0.00002 0.00112 -0.00054 0.00059 1.30056 D8 0.00262 -0.00001 0.00005 -0.00018 -0.00013 0.00249 D9 3.13687 -0.00000 -0.00002 -0.00001 -0.00003 3.13684 D10 -0.00544 0.00000 -0.00004 0.00013 0.00009 -0.00534 D11 3.13699 -0.00000 0.00004 -0.00003 0.00001 3.13700 D12 -0.00460 -0.00000 0.00001 -0.00005 -0.00004 -0.00464 D13 -3.10643 -0.00000 0.00008 -0.00003 0.00005 -3.10638 D14 0.00120 0.00001 -0.00004 0.00015 0.00011 0.00131 D15 -3.13318 -0.00000 0.00003 -0.00002 0.00001 -3.13317 D16 0.00667 -0.00000 0.00002 -0.00005 -0.00003 0.00663 D17 -3.13572 0.00000 -0.00005 0.00010 0.00005 -3.13568 D18 3.10428 -0.00000 -0.00006 -0.00008 -0.00013 3.10414 D19 -0.03811 0.00000 -0.00013 0.00007 -0.00005 -0.03817 D20 1.78244 -0.00000 -0.00006 -0.00001 -0.00008 1.78236 D21 -0.33274 0.00000 -0.00014 0.00002 -0.00013 -0.33287 D22 -2.41148 -0.00000 -0.00001 -0.00008 -0.00008 -2.41157 D23 -1.31087 -0.00000 0.00003 0.00001 0.00003 -1.31084 D24 2.85713 0.00000 -0.00006 0.00004 -0.00002 2.85712 D25 0.77839 -0.00000 0.00008 -0.00006 0.00003 0.77842 D26 0.00988 -0.00000 -0.00018 0.00003 -0.00015 0.00973 D27 -3.08049 -0.00000 -0.00036 0.00004 -0.00032 -3.08082 D28 -0.01019 0.00000 0.00013 0.00000 0.00014 -0.01005 D29 -3.14119 0.00000 0.00005 -0.00001 0.00004 -3.14114 D30 1.14635 -0.00001 0.00001 -0.00014 -0.00013 1.14622 D31 -0.96743 -0.00001 -0.00008 -0.00017 -0.00025 -0.96769 D32 -3.01197 0.00001 0.00002 0.00009 0.00011 -3.01187 D33 -3.04691 -0.00000 -0.00001 -0.00011 -0.00012 -3.04703 D34 1.12249 -0.00001 -0.00010 -0.00014 -0.00024 1.12225 D35 -0.92204 0.00001 -0.00000 0.00012 0.00012 -0.92193 D36 -0.95801 -0.00000 0.00000 -0.00007 -0.00006 -0.95808 D37 -3.07180 -0.00001 -0.00009 -0.00009 -0.00018 -3.07198 D38 1.16685 0.00002 0.00001 0.00017 0.00018 1.16703 D39 -0.04674 -0.00000 0.00065 -0.00035 0.00030 -0.04644 D40 -3.12850 -0.00000 0.00034 -0.00007 0.00027 -3.12823 D41 1.99730 -0.00000 0.00074 -0.00032 0.00043 1.99772 D42 -1.08446 -0.00000 0.00044 -0.00004 0.00040 -1.08406 D43 -2.18039 -0.00001 0.00073 -0.00044 0.00029 -2.18011 D44 1.02103 -0.00001 0.00042 -0.00016 0.00026 1.02129 D45 0.09676 -0.00000 -0.00101 0.00001 -0.00100 0.09575 D46 -3.03358 0.00000 -0.00080 0.00013 -0.00067 -3.03424 D47 -1.95707 -0.00001 -0.00105 -0.00018 -0.00123 -1.95829 D48 1.19578 -0.00001 -0.00083 -0.00006 -0.00089 1.19489 D49 2.22771 -0.00000 -0.00106 0.00002 -0.00104 2.22668 D50 -0.90262 0.00000 -0.00084 0.00014 -0.00070 -0.90332 D51 -3.10708 0.00000 -0.00029 0.00022 -0.00007 -3.10715 D52 -0.03099 -0.00000 0.00004 -0.00010 -0.00006 -0.03105 D53 -0.02327 0.00000 0.00002 -0.00005 -0.00004 -0.02331 D54 3.05282 -0.00000 0.00034 -0.00038 -0.00004 3.05279 D55 0.05938 -0.00000 0.00034 -0.00011 0.00023 0.05961 D56 -3.12370 -0.00000 0.00056 -0.00036 0.00020 -3.12350 D57 -3.02334 -0.00000 0.00003 0.00017 0.00020 -3.02314 D58 0.07677 -0.00000 0.00026 -0.00009 0.00017 0.07694 D59 3.13970 0.00000 -0.00029 0.00015 -0.00014 3.13956 D60 -0.06114 0.00000 -0.00023 0.00011 -0.00012 -0.06126 D61 0.06100 0.00001 -0.00061 0.00046 -0.00015 0.06085 D62 -3.13984 0.00001 -0.00054 0.00041 -0.00013 -3.13997 D63 -3.10809 -0.00000 0.00024 -0.00007 0.00017 -3.10792 D64 0.09610 -0.00000 0.00034 -0.00008 0.00026 0.09636 D65 0.09358 -0.00000 0.00018 -0.00003 0.00015 0.09373 D66 -2.98542 -0.00000 0.00028 -0.00004 0.00024 -2.98518 D67 -0.04011 -0.00000 0.00009 -0.00010 -0.00002 -0.04013 D68 3.03583 -0.00000 -0.00002 -0.00009 -0.00011 3.03572 D69 3.05447 0.00000 -0.00008 -0.00009 -0.00017 3.05430 D70 -0.04467 0.00000 -0.00031 0.00017 -0.00014 -0.04481 D71 0.08263 0.00001 -0.00000 0.00032 0.00032 0.08295 D72 -3.11700 0.00001 0.00021 0.00031 0.00052 -3.11648 D73 -3.07004 0.00000 -0.00021 0.00020 -0.00001 -3.07006 D74 0.01351 0.00000 -0.00001 0.00019 0.00018 0.01370 D75 0.00589 0.00000 -0.00002 -0.00004 -0.00006 0.00583 D76 3.13625 0.00000 0.00006 -0.00003 0.00003 3.13628 D77 -3.12657 -0.00000 -0.00026 -0.00003 -0.00028 -3.12685 D78 0.00379 -0.00000 -0.00017 -0.00002 -0.00018 0.00360 D79 -3.06864 -0.00001 -0.00167 -0.00045 -0.00212 -3.07076 D80 0.07280 -0.00001 -0.00164 -0.00040 -0.00204 0.07076 D81 0.08478 -0.00001 -0.00176 -0.00047 -0.00222 0.08256 D82 -3.05696 -0.00001 -0.00173 -0.00041 -0.00214 -3.05910 D83 -3.13872 0.00000 -0.00004 0.00004 -0.00000 -3.13872 D84 0.00916 -0.00000 -0.00018 0.00000 -0.00018 0.00898 D85 0.00302 -0.00000 -0.00006 -0.00002 -0.00008 0.00294 D86 -3.13228 -0.00000 -0.00021 -0.00005 -0.00026 -3.13254 D87 3.13904 -0.00000 0.00003 -0.00003 -0.00000 3.13904 D88 -0.00134 -0.00000 0.00004 -0.00005 -0.00001 -0.00135 D89 -0.00270 0.00000 0.00005 0.00003 0.00008 -0.00262 D90 3.14010 0.00000 0.00006 0.00001 0.00007 3.14017 D91 -0.00113 0.00000 0.00003 0.00001 0.00004 -0.00110 D92 -3.14063 -0.00000 -0.00002 0.00000 -0.00002 -3.14065 D93 3.13431 0.00000 0.00017 0.00004 0.00021 3.13452 D94 -0.00519 0.00000 0.00012 0.00003 0.00015 -0.00504 D95 -0.00112 0.00000 0.00002 0.00001 0.00002 -0.00110 D96 3.14131 0.00000 -0.00001 -0.00000 -0.00001 3.14130 D97 3.13838 0.00000 0.00007 0.00001 0.00008 3.13847 D98 -0.00237 0.00000 0.00004 0.00001 0.00005 -0.00232 D99 0.00144 -0.00000 -0.00003 -0.00000 -0.00003 0.00141 D100 -3.14097 -0.00000 -0.00001 -0.00001 -0.00002 -3.14099 D101 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D102 -0.00021 -0.00000 0.00002 -0.00000 0.00002 -0.00020 D103 0.00049 -0.00000 -0.00001 -0.00001 -0.00002 0.00047 D104 3.14086 0.00000 -0.00002 0.00000 -0.00002 3.14084 D105 -3.14029 -0.00000 -0.00003 -0.00000 -0.00003 -3.14032 D106 0.00009 -0.00000 -0.00004 0.00001 -0.00003 0.00006 Item Value Threshold Converged? Maximum Force 0.000066 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.011518 0.000006 NO RMS Displacement 0.002031 0.000004 NO Predicted change in Energy=-9.899983D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190329 5.351736 7.721529 2 9 0 -0.347519 7.417955 1.483163 3 9 0 2.971273 10.153766 4.811833 4 8 0 2.739716 5.924236 5.047667 5 1 0 1.793279 5.737943 4.989915 6 7 0 5.145597 6.092783 1.613589 7 7 0 4.906271 8.151921 2.517942 8 7 0 4.749754 7.197409 3.460251 9 7 0 1.889639 7.721894 8.747944 10 7 0 -0.111699 9.158874 15.937903 11 6 0 5.141856 7.439165 1.432449 12 6 0 4.890656 5.979817 2.903132 13 6 0 4.426979 7.543998 4.820095 14 6 0 2.930425 7.315552 5.139256 15 6 0 2.023669 8.096527 4.131020 16 6 0 1.201316 7.394842 3.244334 17 6 0 0.436913 8.105643 2.331398 18 6 0 0.411681 9.502338 2.321849 19 6 0 1.257199 10.181820 3.175525 20 6 0 2.059751 9.488409 4.037965 21 6 0 2.579755 7.838455 6.474275 22 6 0 2.212394 7.117511 7.596223 23 6 0 1.750438 5.499802 9.343013 24 6 0 1.637809 6.843038 9.726674 25 6 0 1.265015 7.317657 11.068027 26 6 0 1.076760 6.429879 12.135245 27 6 0 0.722391 6.899324 13.389705 28 6 0 0.551847 8.274659 13.593845 29 6 0 0.740253 9.171668 12.533778 30 6 0 1.093986 8.691822 11.283895 31 6 0 0.185841 8.762752 14.886871 32 1 0 5.323944 7.909365 0.475515 33 1 0 4.800215 5.064805 3.470275 34 1 0 1.182046 6.312207 3.202395 35 1 0 -0.316071 10.003370 1.684207 36 1 0 2.598637 8.915891 6.602753 37 1 0 1.584941 4.617681 9.946633 38 1 0 1.210510 5.362109 11.999265 39 1 0 0.578758 6.207844 14.212597 40 1 0 0.607969 10.235933 12.695335 41 1 0 1.241474 9.377230 10.456904 42 1 0 4.684027 8.591556 4.962572 43 1 0 5.014980 6.924814 5.502238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044653 0.000000 3 F 5.668835 5.438666 0.000000 4 O 2.789107 4.946504 4.242424 0.000000 5 H 2.787206 4.438780 4.573715 0.966324 0.000000 6 N 6.825664 5.652204 5.607854 4.196375 4.771113 7 N 6.503437 5.404792 3.607428 4.007000 4.650662 8 N 5.302420 5.471719 3.705376 2.860265 3.634646 9 N 2.600305 7.607515 4.751515 4.200744 4.250661 10 N 9.343578 14.561110 11.588096 11.712843 11.627130 11 C 7.254061 5.489650 4.847755 4.597292 5.173267 12 C 5.559065 5.614537 4.974839 3.037872 3.742581 13 C 4.269301 5.826391 2.988317 2.349952 3.197975 14 C 3.327529 4.911458 2.857330 1.407309 1.950449 15 C 4.522544 3.618583 2.365099 2.464105 2.520654 16 C 5.019732 2.345452 3.633382 2.789510 2.478465 17 C 6.301744 1.344526 4.095162 4.176070 3.809651 18 C 7.039007 2.371588 3.629861 5.064844 4.816436 19 C 6.698253 3.616373 2.369882 4.881577 4.829848 20 C 5.540555 4.075382 1.368373 3.766322 3.878557 21 C 2.809104 5.801461 2.877093 2.392704 2.689613 22 C 1.770353 6.634224 4.188981 2.863060 2.978541 23 C 1.686605 8.358108 6.609191 4.428183 4.359817 24 C 2.559270 8.498678 6.074101 4.894027 4.866445 25 C 3.990000 9.720079 7.077767 6.353038 6.302222 26 C 4.677961 10.792206 8.431421 7.297592 7.214424 27 C 6.056244 11.965761 9.446097 8.637707 8.547051 28 C 6.761079 12.174211 9.300989 9.129535 9.055589 29 C 6.312871 11.241657 8.097555 8.401519 8.355190 30 C 5.004856 9.987743 6.895583 7.018439 6.987746 31 C 8.185055 13.481556 10.545138 10.554117 10.472968 32 H 8.298537 5.781204 5.419968 5.614583 6.128660 33 H 4.996698 5.998758 5.571565 2.733577 3.435708 34 H 4.728817 2.553039 4.533123 2.445790 1.974491 35 H 8.023029 2.593410 4.539966 6.106556 5.794042 36 H 3.757868 6.093755 2.208752 3.374640 3.653656 37 H 2.420004 9.121747 7.677000 5.200044 5.086005 38 H 4.388528 10.827851 8.815863 7.139970 7.043568 39 H 6.742704 12.820330 10.472287 9.420516 9.314169 40 H 7.148286 11.600292 8.230526 9.034484 9.000576 41 H 4.958548 9.321571 5.955001 6.589973 6.590665 42 H 4.932221 6.228971 2.323090 3.301845 4.062053 43 H 3.921541 6.719564 3.883237 2.526780 3.471382 6 7 8 9 10 6 N 0.000000 7 N 2.261676 0.000000 8 N 2.187933 1.350384 0.000000 9 N 8.009636 6.935266 6.034487 0.000000 10 N 15.563613 14.362776 13.534138 7.600381 0.000000 11 C 1.358518 1.319779 2.079464 8.010825 15.523062 12 C 1.319347 2.206048 1.346390 6.797261 14.319052 13 C 3.592230 2.428827 1.439960 4.679501 12.116645 14 C 4.339639 3.387442 2.478502 3.777695 11.369396 15 C 4.483177 3.303707 2.947860 4.634037 12.045367 16 C 4.462290 3.850649 3.560479 5.556120 12.882645 17 C 5.170934 4.473489 4.549703 6.590124 13.658231 18 C 5.876789 4.697171 5.042572 6.830010 13.630438 19 C 5.854870 4.227130 4.602794 6.123975 12.876281 20 C 5.189443 3.492756 3.580300 5.033231 12.100922 21 C 5.766904 4.600381 3.768842 2.378953 9.927119 22 C 6.741339 5.840883 4.852921 1.340115 8.896752 23 C 8.463020 7.973368 6.817965 2.304598 7.768459 24 C 8.870716 8.022583 7.005557 1.339298 6.855892 25 C 10.292989 9.330524 8.368758 2.436462 5.385269 26 C 11.286022 10.493955 9.451746 3.715358 4.829085 27 C 12.605243 11.716189 10.719261 4.856443 3.506364 28 C 13.014978 11.901752 11.021461 5.057469 2.591668 29 C 12.171159 10.895529 10.114479 4.213725 3.509139 30 C 10.802100 9.574285 8.763978 2.829288 4.830281 31 C 14.419013 13.253150 12.403517 6.455443 1.161943 32 H 2.151044 2.098760 3.121734 8.958943 16.437547 33 H 2.150189 3.232410 2.133225 6.586756 14.011783 34 H 4.275767 4.209854 3.684917 5.765502 13.113751 35 H 6.717699 5.603198 6.057254 7.743815 14.280155 36 H 6.272854 4.753367 4.178014 2.555416 9.723683 37 H 9.181166 8.871727 7.664476 3.341532 7.706903 38 H 11.130186 10.551644 9.423870 4.074419 5.628191 39 H 13.401651 12.620292 11.575379 5.820069 3.487405 40 H 12.671261 11.242679 10.567582 4.852316 3.491737 41 H 10.209505 8.829453 8.124826 2.465928 5.649789 42 H 4.203879 2.493770 2.050594 4.784762 11.990777 43 H 3.978809 3.228565 2.077104 4.575774 11.839637 11 12 13 14 15 11 C 0.000000 12 C 2.087033 0.000000 13 C 3.463840 2.517222 0.000000 14 C 4.318116 3.259899 1.547166 0.000000 15 C 4.175823 3.769321 2.560471 1.564822 0.000000 16 C 4.337366 3.966099 3.593073 2.566483 1.398155 17 C 4.836196 4.968082 4.735999 3.837436 2.399275 18 C 5.236627 5.727762 5.118491 4.366221 2.801412 19 C 5.064685 5.561747 4.439620 3.856348 2.418449 20 C 4.526311 4.648880 3.161682 2.586933 1.395456 21 C 5.669551 4.641967 2.497049 1.476033 2.422122 22 C 6.832080 5.522005 3.576753 2.567387 3.605790 23 C 8.822690 7.180769 5.639095 4.728730 5.829451 24 C 9.023740 7.608343 5.687295 4.789419 5.747300 25 C 10.386964 9.033305 7.006132 6.158240 7.021699 26 C 11.493194 9.999013 8.122600 7.291389 8.230550 27 C 12.759274 11.322020 9.358300 8.550940 9.426021 28 C 13.025582 11.763627 9.619210 8.835021 9.578259 29 C 12.067112 10.961893 8.702997 7.932275 8.567930 30 C 10.724056 9.592021 7.362543 6.559209 7.237562 31 C 14.399148 13.171561 10.991478 10.229523 10.932054 32 H 1.081649 3.131168 4.451226 5.275606 4.928444 33 H 3.147546 1.080315 2.847406 3.368601 4.163788 34 H 4.481388 3.735482 3.829341 2.795525 2.180475 35 H 6.035519 6.692141 6.195065 5.449905 3.885528 36 H 5.948170 5.249864 2.898757 2.193854 2.666722 37 H 9.649029 7.898993 6.551481 5.674479 6.790892 38 H 11.464172 9.831820 8.163749 7.337150 8.369441 39 H 13.626086 12.105721 10.237832 9.438373 10.358238 40 H 12.459160 11.504051 9.157006 8.427145 8.940289 41 H 10.020472 9.050879 6.729175 5.948148 6.501449 42 H 3.741575 3.332442 1.088003 2.175896 2.830907 43 H 4.104124 2.768362 1.092910 2.151697 3.493006 16 17 18 19 20 16 C 0.000000 17 C 1.386724 0.000000 18 C 2.432291 1.396956 0.000000 19 C 2.788387 2.386615 1.380347 0.000000 20 C 2.397870 2.730937 2.379366 1.367008 0.000000 21 C 3.539690 4.671894 4.971086 4.257026 2.988036 22 C 4.476397 5.643326 6.062095 5.463054 4.278511 23 C 6.409883 7.594636 8.192027 7.759026 6.644410 24 C 6.520410 7.597791 7.962832 7.362736 6.287879 25 C 7.824333 8.811093 9.055200 8.396135 7.400374 26 C 8.943990 9.966594 10.304614 9.715256 8.711303 27 C 10.168750 11.127572 11.374079 10.741987 9.795250 28 C 10.407126 11.264302 11.339521 10.614904 9.749964 29 C 9.469079 10.262407 10.222563 9.426799 8.603501 30 C 8.144214 8.995696 9.024453 8.245750 7.353281 31 C 11.766522 12.575164 12.588796 11.845556 11.033444 32 H 4.992709 5.231243 5.484235 5.384470 5.083246 33 H 4.293273 5.438947 6.345850 6.230866 5.234567 34 H 1.083619 2.128443 3.397905 3.870436 3.399529 35 H 3.397186 2.141777 1.089607 2.175098 3.383769 36 H 3.942724 4.855309 4.842813 3.892033 2.682594 37 H 7.265027 8.454328 9.130923 8.770118 7.672144 38 H 8.987820 10.079339 10.556136 10.054361 9.007211 39 H 11.049858 12.032650 12.339834 11.750308 10.792525 40 H 9.886622 10.581994 10.401246 9.542076 8.810024 41 H 7.480150 8.263662 8.178223 7.325715 6.471840 42 H 4.063710 5.019678 5.104496 4.179190 2.923366 43 H 4.456803 5.692740 6.160265 5.490228 4.177259 21 22 23 24 25 21 C 0.000000 22 C 1.383286 0.000000 23 C 3.792983 2.425213 0.000000 24 C 3.529336 2.223579 1.401486 0.000000 25 C 4.806488 3.604304 2.552627 1.470873 0.000000 26 C 6.024090 4.729188 3.019180 2.507327 1.400908 27 C 7.221838 5.985996 4.403551 3.776103 2.420668 28 C 7.415589 6.329919 5.215940 4.264254 2.793603 29 C 6.471383 5.546729 4.968305 3.756057 2.420983 30 C 5.105701 4.162717 3.793012 2.477637 1.401491 31 C 8.795279 7.743855 6.620360 5.693958 4.223327 32 H 6.597024 7.811098 9.859434 10.015417 11.358975 33 H 4.652697 5.285250 6.631697 7.232251 8.677489 34 H 3.871462 4.584306 6.220149 6.561685 7.930068 35 H 6.001451 7.047925 9.121945 8.859267 9.887819 36 H 1.085234 2.090535 4.460732 3.870245 4.926619 37 H 4.839454 3.488163 1.081613 2.236826 2.941046 38 H 6.207466 4.844790 2.714067 2.745980 2.166644 39 H 8.157482 6.875512 5.058361 4.652803 3.404550 40 H 6.952513 6.188674 5.913902 4.624420 3.405316 41 H 4.474389 3.772600 4.066232 2.666917 2.148456 42 H 2.698215 3.901012 6.111722 5.918904 7.112597 43 H 2.776674 3.503769 5.238267 5.409051 6.722691 26 27 28 29 30 26 C 0.000000 27 C 1.385506 0.000000 28 C 2.409618 1.400823 0.000000 29 C 2.790962 2.428267 1.401380 0.000000 30 C 2.416915 2.790263 2.409110 1.384770 0.000000 31 C 3.715841 2.449848 1.429724 2.451863 3.716342 32 H 12.497069 13.746664 13.964130 12.961687 11.632964 33 H 9.529388 10.880680 11.438464 10.746939 9.377848 34 H 8.934245 10.214562 10.593895 9.769668 8.425020 35 H 11.132565 12.154513 12.065704 10.932554 9.790936 36 H 6.253386 7.324586 7.312722 6.220617 4.922121 37 H 2.886578 4.219553 5.267155 5.305245 4.316009 38 H 1.084672 2.129463 3.385184 3.875511 3.407685 39 H 2.147720 1.084402 2.157615 3.410098 3.874649 40 H 3.875501 3.410015 2.158024 1.084555 2.147710 41 H 3.395708 3.874376 3.395828 2.146365 1.084182 42 H 8.314593 9.464395 9.574665 8.556462 7.270321 43 H 7.729898 8.979928 9.338937 8.530194 7.205836 31 32 33 34 35 31 C 0.000000 32 H 15.323693 0.000000 33 H 12.857135 4.163460 0.000000 34 H 11.980175 5.209808 3.836524 0.000000 35 H 13.270320 6.136412 7.331838 4.263089 0.000000 36 H 8.629696 6.781108 5.430491 4.510913 5.819813 37 H 6.598867 10.701281 7.244386 6.965522 10.044261 38 H 4.577400 12.498226 9.258404 8.848074 11.413684 39 H 2.671439 14.632819 11.598479 11.027212 13.121254 40 H 2.674189 13.303283 11.376170 10.287911 11.052280 41 H 4.595275 10.883442 8.948443 7.875646 8.931865 42 H 10.897463 4.583509 3.831243 4.534040 6.143441 43 H 10.713074 5.131543 2.763083 4.511756 7.243961 36 37 38 39 40 36 H 0.000000 37 H 5.539290 0.000000 38 H 6.608979 2.215326 0.000000 39 H 8.326054 4.662561 2.452187 0.000000 40 H 6.544069 6.330450 4.960013 4.304468 0.000000 41 H 4.112081 4.799131 4.301283 4.958774 2.479773 42 H 2.672870 7.087798 8.485852 10.397032 8.894597 43 H 3.318770 6.069653 7.689435 9.801249 9.062335 41 42 43 41 H 0.000000 42 H 6.531166 0.000000 43 H 6.693461 1.782919 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169731 0.0584912 0.0553930 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4993360659 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.002180 -0.001338 0.000837 Rot= 1.000000 0.000024 -0.000007 -0.000082 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 942 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2833 2588. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702339 A.U. after 8 cycles NFock= 8 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 0.000017554 -0.000000005 -0.000034013 2 9 -0.000002014 0.000013366 0.000014301 3 9 -0.000004378 0.000008012 0.000009660 4 8 0.000031442 0.000044772 -0.000018117 5 1 -0.000031316 -0.000007543 0.000015410 6 7 0.000001471 0.000004746 0.000017068 7 7 -0.000003195 0.000014127 0.000016560 8 7 -0.000006935 0.000021461 0.000002841 9 7 -0.000012914 -0.000004448 0.000003637 10 7 0.000000958 -0.000003247 -0.000012966 11 6 -0.000007641 -0.000036062 0.000011374 12 6 0.000006365 -0.000004233 -0.000029531 13 6 0.000017828 0.000013382 -0.000020519 14 6 0.000044696 -0.000084018 0.000020243 15 6 -0.000036841 0.000056804 -0.000024351 16 6 -0.000018704 -0.000028329 0.000009533 17 6 0.000015452 -0.000012069 0.000000500 18 6 0.000000664 0.000012319 0.000001449 19 6 -0.000012471 -0.000024246 -0.000020656 20 6 0.000004418 -0.000008640 0.000011924 21 6 -0.000011948 0.000032384 -0.000004340 22 6 -0.000011433 -0.000000272 0.000002320 23 6 -0.000010706 0.000004996 0.000049494 24 6 0.000010030 -0.000010944 -0.000031493 25 6 0.000006237 -0.000011795 -0.000000261 26 6 -0.000010612 0.000013931 0.000022517 27 6 0.000009485 -0.000010972 -0.000026171 28 6 -0.000006260 0.000014135 0.000008432 29 6 0.000005669 -0.000019781 -0.000012510 30 6 0.000001394 0.000021882 0.000014610 31 6 0.000007132 0.000002152 0.000015313 32 1 -0.000002565 0.000001410 0.000001995 33 1 -0.000000809 -0.000006115 -0.000010741 34 1 0.000005827 0.000000224 -0.000009869 35 1 0.000001651 0.000004966 0.000001702 36 1 0.000007273 -0.000003018 -0.000001442 37 1 0.000004425 0.000002277 0.000000820 38 1 -0.000000483 -0.000003095 -0.000000958 39 1 0.000001060 -0.000001204 0.000005547 40 1 -0.000000169 0.000005267 0.000002589 41 1 0.000001369 -0.000002695 -0.000000780 42 1 -0.000009110 -0.000001728 0.000000441 43 1 -0.000001891 -0.000008154 -0.000001562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084018 RMS 0.000017402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038491 RMS 0.000008600 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -1.16D-07 DEPred=-9.90D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.28D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00135 0.00254 0.00849 0.01070 0.01183 Eigenvalues --- 0.01210 0.01490 0.01564 0.01724 0.01748 Eigenvalues --- 0.01796 0.01835 0.02004 0.02035 0.02074 Eigenvalues --- 0.02075 0.02085 0.02138 0.02143 0.02178 Eigenvalues --- 0.02181 0.02187 0.02208 0.02215 0.02242 Eigenvalues --- 0.02261 0.02298 0.02325 0.02365 0.02436 Eigenvalues --- 0.02514 0.02531 0.02561 0.03568 0.04456 Eigenvalues --- 0.05510 0.06080 0.06575 0.06844 0.07442 Eigenvalues --- 0.08229 0.08398 0.09494 0.12428 0.13006 Eigenvalues --- 0.15766 0.15948 0.15989 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16054 0.16064 0.16129 Eigenvalues --- 0.16426 0.17551 0.20602 0.22045 0.22107 Eigenvalues --- 0.22612 0.23004 0.23568 0.23681 0.23755 Eigenvalues --- 0.23902 0.24091 0.24737 0.24937 0.24990 Eigenvalues --- 0.25032 0.25082 0.25344 0.25870 0.25937 Eigenvalues --- 0.27885 0.28116 0.31383 0.32682 0.34344 Eigenvalues --- 0.34608 0.34943 0.35016 0.35280 0.35320 Eigenvalues --- 0.35372 0.35401 0.35447 0.35521 0.35758 Eigenvalues --- 0.35813 0.35873 0.36492 0.37147 0.38605 Eigenvalues --- 0.40380 0.41199 0.41475 0.41941 0.42468 Eigenvalues --- 0.43703 0.44227 0.44591 0.45552 0.46192 Eigenvalues --- 0.46679 0.46778 0.47050 0.47429 0.48928 Eigenvalues --- 0.49170 0.50328 0.51674 0.52347 0.53872 Eigenvalues --- 0.53995 0.54318 0.54993 0.56370 0.57909 Eigenvalues --- 0.60934 0.71049 1.26853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.15595272D-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: 2.13818 -0.63959 -0.54916 0.05057 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00301503 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000462 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 3.34548 0.00000 -0.00022 0.00005 -0.00016 3.34532 R2 3.18722 0.00004 -0.00010 0.00013 0.00003 3.18725 R3 2.54079 -0.00002 0.00007 -0.00005 0.00002 2.54081 R4 2.58585 0.00001 -0.00009 -0.00002 -0.00011 2.58574 R5 1.82609 0.00003 0.00002 0.00002 0.00004 1.82613 R6 2.65943 -0.00004 -0.00021 -0.00001 -0.00022 2.65921 R7 2.56723 -0.00002 -0.00002 -0.00002 -0.00004 2.56719 R8 2.49320 -0.00003 0.00008 -0.00004 0.00004 2.49325 R9 2.55186 -0.00002 -0.00001 -0.00001 -0.00002 2.55184 R10 2.49402 0.00001 0.00002 0.00001 0.00002 2.49405 R11 2.54431 0.00002 -0.00007 0.00004 -0.00003 2.54428 R12 2.72113 -0.00001 0.00006 -0.00002 0.00004 2.72117 R13 2.53245 -0.00000 0.00001 -0.00003 -0.00001 2.53244 R14 2.53091 -0.00001 0.00000 0.00003 0.00003 2.53094 R15 2.19575 -0.00001 -0.00001 -0.00000 -0.00001 2.19574 R16 2.04402 -0.00000 0.00002 -0.00001 0.00001 2.04403 R17 2.04150 0.00000 0.00002 -0.00001 0.00001 2.04151 R18 2.92372 0.00000 -0.00004 0.00001 -0.00003 2.92369 R19 2.05603 -0.00000 0.00002 -0.00002 0.00001 2.05603 R20 2.06530 0.00000 0.00003 -0.00000 0.00002 2.06533 R21 2.95708 0.00004 0.00010 0.00013 0.00023 2.95731 R22 2.78930 0.00001 -0.00011 0.00001 -0.00010 2.78919 R23 2.64213 0.00001 0.00006 -0.00001 0.00005 2.64218 R24 2.63703 -0.00001 -0.00001 -0.00001 -0.00002 2.63701 R25 2.62053 -0.00000 -0.00002 -0.00000 -0.00002 2.62051 R26 2.04774 -0.00000 0.00002 -0.00001 0.00001 2.04776 R27 2.63986 0.00000 -0.00007 0.00005 -0.00002 2.63984 R28 2.60848 -0.00002 0.00003 -0.00007 -0.00004 2.60843 R29 2.05906 -0.00000 0.00002 -0.00001 0.00001 2.05907 R30 2.58327 -0.00000 0.00011 -0.00005 0.00006 2.58333 R31 2.61403 0.00001 0.00005 0.00002 0.00007 2.61410 R32 2.05079 -0.00000 0.00003 -0.00002 0.00001 2.05081 R33 2.64842 -0.00001 0.00007 -0.00007 0.00000 2.64843 R34 2.04395 -0.00000 0.00002 -0.00001 0.00001 2.04396 R35 2.77955 0.00001 -0.00005 0.00005 -0.00000 2.77954 R36 2.64733 0.00000 -0.00002 0.00002 -0.00000 2.64733 R37 2.64843 0.00001 -0.00004 0.00003 -0.00001 2.64842 R38 2.61823 -0.00002 0.00002 -0.00003 -0.00001 2.61822 R39 2.04973 0.00000 0.00001 -0.00000 0.00000 2.04974 R40 2.64717 0.00001 -0.00004 0.00002 -0.00002 2.64715 R41 2.04922 0.00000 0.00001 0.00000 0.00001 2.04924 R42 2.64822 -0.00000 -0.00003 0.00000 -0.00002 2.64820 R43 2.70179 -0.00000 0.00006 -0.00002 0.00004 2.70183 R44 2.61684 -0.00001 0.00005 -0.00002 0.00002 2.61686 R45 2.04951 0.00001 0.00000 0.00001 0.00001 2.04952 R46 2.04881 -0.00000 0.00001 -0.00001 0.00000 2.04881 A1 1.55453 -0.00000 0.00005 -0.00001 0.00004 1.55457 A2 1.90414 0.00000 0.00006 -0.00000 0.00006 1.90420 A3 1.78713 -0.00000 -0.00000 0.00000 -0.00000 1.78713 A4 1.78533 -0.00002 -0.00002 0.00001 -0.00001 1.78532 A5 1.91596 0.00000 0.00005 -0.00004 0.00001 1.91597 A6 2.11161 -0.00001 0.00007 -0.00003 0.00004 2.11165 A7 2.25479 0.00001 -0.00012 0.00006 -0.00006 2.25473 A8 1.95777 0.00000 -0.00001 0.00002 0.00001 1.95778 A9 2.01093 0.00002 0.00000 0.00000 0.00000 2.01093 A10 2.15115 -0.00001 -0.00002 0.00001 -0.00001 2.15114 A11 2.12108 -0.00001 0.00002 -0.00001 0.00000 2.12109 A12 1.92541 0.00000 -0.00003 0.00002 -0.00001 1.92541 A13 2.21657 -0.00001 0.00000 -0.00005 -0.00005 2.21653 A14 2.14120 0.00001 0.00003 0.00003 0.00005 2.14125 A15 1.95637 0.00000 -0.00004 0.00003 -0.00000 1.95637 A16 1.87806 0.00000 -0.00002 0.00001 -0.00001 1.87806 A17 1.90971 -0.00000 -0.00010 0.00004 -0.00006 1.90965 A18 1.92163 -0.00001 0.00009 -0.00006 0.00003 1.92166 A19 1.88389 -0.00000 0.00007 -0.00004 0.00003 1.88392 A20 1.91415 0.00000 -0.00001 0.00002 0.00001 1.91416 A21 1.83758 -0.00001 0.00011 0.00003 0.00013 1.83771 A22 1.95299 0.00000 0.00007 -0.00006 0.00002 1.95300 A23 1.95725 0.00001 0.00022 -0.00003 0.00019 1.95744 A24 1.93254 0.00001 -0.00003 0.00002 -0.00001 1.93253 A25 1.94344 0.00001 0.00005 0.00011 0.00016 1.94360 A26 1.84241 -0.00002 -0.00041 -0.00007 -0.00049 1.84192 A27 2.09320 -0.00001 0.00004 -0.00008 -0.00005 2.09315 A28 2.12444 -0.00000 -0.00001 0.00001 0.00000 2.12444 A29 2.06405 0.00001 -0.00002 0.00007 0.00005 2.06410 A30 2.07657 -0.00002 -0.00003 -0.00002 -0.00004 2.07652 A31 2.13698 0.00001 0.00021 -0.00005 0.00016 2.13714 A32 2.06784 0.00000 -0.00017 0.00005 -0.00012 2.06772 A33 2.06550 0.00000 -0.00002 0.00002 -0.00000 2.06550 A34 2.09039 -0.00001 -0.00000 -0.00002 -0.00002 2.09036 A35 2.12579 0.00001 0.00002 -0.00000 0.00002 2.12581 A36 2.06789 -0.00000 0.00008 -0.00008 -0.00000 2.06788 A37 2.06668 0.00001 -0.00003 0.00006 0.00003 2.06671 A38 2.14681 -0.00000 -0.00005 0.00001 -0.00004 2.14677 A39 2.09451 0.00001 -0.00013 0.00017 0.00003 2.09454 A40 2.05387 0.00001 -0.00004 0.00010 0.00005 2.05393 A41 2.09582 -0.00000 -0.00002 0.00005 0.00002 2.09584 A42 2.13275 -0.00001 0.00006 -0.00013 -0.00007 2.13268 A43 2.22944 -0.00001 0.00010 -0.00005 0.00005 2.22950 A44 2.04279 0.00000 -0.00000 0.00001 0.00001 2.04279 A45 2.01090 0.00001 -0.00011 0.00004 -0.00007 2.01084 A46 1.96708 -0.00000 0.00003 -0.00001 0.00001 1.96709 A47 2.19020 -0.00000 0.00005 -0.00003 0.00002 2.19022 A48 2.12464 0.00000 -0.00006 0.00003 -0.00002 2.12462 A49 1.94796 -0.00001 -0.00001 -0.00003 -0.00004 1.94792 A50 2.09999 0.00001 -0.00011 0.00003 -0.00008 2.09991 A51 2.23520 0.00000 0.00012 0.00001 0.00012 2.23533 A52 1.99739 0.00001 -0.00006 0.00004 -0.00002 1.99737 A53 2.09710 -0.00001 -0.00005 -0.00002 -0.00007 2.09703 A54 2.18865 -0.00000 0.00011 -0.00002 0.00009 2.18874 A55 2.12268 0.00001 0.00001 0.00003 0.00003 2.12272 A56 2.08034 -0.00000 0.00000 -0.00000 0.00000 2.08034 A57 2.08016 -0.00001 -0.00001 -0.00003 -0.00004 2.08012 A58 2.10529 0.00000 0.00000 0.00002 0.00002 2.10531 A59 2.10804 -0.00000 0.00003 -0.00001 0.00001 2.10805 A60 2.06985 -0.00000 -0.00003 -0.00001 -0.00003 2.06981 A61 2.08949 0.00000 0.00001 0.00000 0.00001 2.08950 A62 2.10005 0.00000 -0.00001 0.00001 -0.00000 2.10005 A63 2.09364 -0.00000 -0.00000 -0.00001 -0.00001 2.09363 A64 2.09652 -0.00001 -0.00001 -0.00002 -0.00003 2.09650 A65 2.09225 0.00000 0.00001 0.00000 0.00002 2.09227 A66 2.09442 0.00000 -0.00001 0.00001 0.00001 2.09442 A67 2.08898 0.00001 -0.00000 0.00002 0.00002 2.08900 A68 2.09328 -0.00000 -0.00000 -0.00001 -0.00001 2.09327 A69 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A70 2.10593 -0.00000 0.00001 0.00000 0.00001 2.10594 A71 2.07804 -0.00000 0.00003 -0.00002 0.00001 2.07805 A72 2.09921 0.00000 -0.00004 0.00002 -0.00002 2.09919 A73 3.14109 0.00000 0.00002 0.00001 0.00004 3.14113 A74 3.14150 -0.00001 0.00051 -0.00049 0.00002 3.14152 D1 -0.00543 0.00000 0.00003 0.00006 0.00010 -0.00533 D2 3.08284 0.00000 0.00033 -0.00007 0.00026 3.08310 D3 -0.00017 -0.00000 0.00009 -0.00008 0.00001 -0.00017 D4 3.13329 0.00000 0.00029 0.00002 0.00031 3.13360 D5 -2.86652 -0.00001 0.00120 -0.00064 0.00055 -2.86596 D6 -0.76603 0.00000 0.00126 -0.00063 0.00064 -0.76540 D7 1.30056 -0.00002 0.00094 -0.00078 0.00016 1.30072 D8 0.00249 0.00000 0.00000 0.00004 0.00004 0.00253 D9 3.13684 0.00000 -0.00005 0.00005 0.00000 3.13684 D10 -0.00534 -0.00000 0.00002 -0.00009 -0.00007 -0.00541 D11 3.13700 -0.00000 -0.00004 0.00001 -0.00003 3.13697 D12 -0.00464 0.00000 0.00004 -0.00008 -0.00004 -0.00468 D13 -3.10638 -0.00000 0.00015 -0.00010 0.00005 -3.10633 D14 0.00131 -0.00000 -0.00003 0.00003 0.00000 0.00131 D15 -3.13317 0.00000 0.00003 0.00001 0.00004 -3.13313 D16 0.00663 0.00000 -0.00004 0.00011 0.00007 0.00670 D17 -3.13568 0.00000 0.00002 0.00002 0.00004 -3.13563 D18 3.10414 0.00000 -0.00016 0.00013 -0.00003 3.10411 D19 -0.03817 0.00000 -0.00010 0.00004 -0.00006 -0.03823 D20 1.78236 -0.00000 -0.00009 -0.00004 -0.00014 1.78223 D21 -0.33287 0.00000 -0.00017 0.00001 -0.00017 -0.33303 D22 -2.41157 -0.00000 -0.00009 -0.00005 -0.00014 -2.41171 D23 -1.31084 -0.00000 0.00004 -0.00006 -0.00002 -1.31086 D24 2.85712 0.00000 -0.00004 -0.00001 -0.00005 2.85706 D25 0.77842 -0.00000 0.00004 -0.00006 -0.00003 0.77839 D26 0.00973 -0.00000 -0.00015 -0.00003 -0.00018 0.00956 D27 -3.08082 0.00000 -0.00044 0.00010 -0.00033 -3.08115 D28 -0.01005 -0.00000 0.00022 -0.00004 0.00019 -0.00987 D29 -3.14114 0.00000 0.00005 -0.00001 0.00004 -3.14111 D30 1.14622 -0.00000 -0.00019 0.00029 0.00010 1.14631 D31 -0.96769 -0.00001 -0.00033 0.00033 0.00000 -0.96769 D32 -3.01187 0.00001 0.00017 0.00033 0.00051 -3.01136 D33 -3.04703 -0.00000 -0.00018 0.00028 0.00011 -3.04692 D34 1.12225 -0.00001 -0.00031 0.00032 0.00001 1.12226 D35 -0.92193 0.00001 0.00019 0.00033 0.00052 -0.92141 D36 -0.95808 -0.00000 -0.00009 0.00024 0.00015 -0.95792 D37 -3.07198 -0.00001 -0.00023 0.00028 0.00006 -3.07192 D38 1.16703 0.00001 0.00028 0.00029 0.00057 1.16759 D39 -0.04644 -0.00001 0.00049 -0.00013 0.00037 -0.04608 D40 -3.12823 -0.00001 0.00041 -0.00015 0.00026 -3.12797 D41 1.99772 -0.00001 0.00065 -0.00011 0.00054 1.99826 D42 -1.08406 -0.00001 0.00056 -0.00013 0.00043 -1.08363 D43 -2.18011 -0.00000 0.00045 -0.00001 0.00043 -2.17967 D44 1.02129 -0.00000 0.00036 -0.00003 0.00033 1.02162 D45 0.09575 0.00000 -0.00143 0.00016 -0.00128 0.09448 D46 -3.03424 0.00000 -0.00097 0.00019 -0.00077 -3.03502 D47 -1.95829 -0.00000 -0.00175 0.00007 -0.00168 -1.95997 D48 1.19489 -0.00000 -0.00128 0.00011 -0.00118 1.19372 D49 2.22668 -0.00001 -0.00149 0.00002 -0.00146 2.22522 D50 -0.90332 -0.00000 -0.00102 0.00006 -0.00096 -0.90428 D51 -3.10715 0.00000 -0.00012 0.00010 -0.00002 -3.10717 D52 -0.03105 -0.00000 -0.00007 -0.00009 -0.00016 -0.03121 D53 -0.02331 0.00000 -0.00004 0.00011 0.00008 -0.02324 D54 3.05279 -0.00000 0.00001 -0.00007 -0.00006 3.05272 D55 0.05961 -0.00001 0.00035 -0.00029 0.00006 0.05967 D56 -3.12350 -0.00001 0.00033 -0.00013 0.00020 -3.12330 D57 -3.02314 -0.00001 0.00026 -0.00030 -0.00004 -3.02318 D58 0.07694 -0.00001 0.00024 -0.00014 0.00010 0.07704 D59 3.13956 0.00000 -0.00025 0.00017 -0.00008 3.13949 D60 -0.06126 0.00000 -0.00018 -0.00003 -0.00021 -0.06147 D61 0.06085 0.00001 -0.00031 0.00035 0.00004 0.06089 D62 -3.13997 0.00001 -0.00024 0.00015 -0.00009 -3.14006 D63 -3.10792 -0.00001 0.00028 -0.00025 0.00003 -3.10789 D64 0.09636 -0.00000 0.00041 -0.00016 0.00024 0.09660 D65 0.09373 -0.00000 0.00021 -0.00005 0.00016 0.09389 D66 -2.98518 -0.00000 0.00034 0.00004 0.00038 -2.98481 D67 -0.04013 0.00000 -0.00001 0.00003 0.00002 -0.04011 D68 3.03572 -0.00000 -0.00014 -0.00006 -0.00020 3.03552 D69 3.05430 0.00001 -0.00024 0.00024 -0.00001 3.05429 D70 -0.04481 0.00000 -0.00022 0.00007 -0.00015 -0.04496 D71 0.08295 0.00001 0.00040 0.00028 0.00069 0.08364 D72 -3.11648 0.00001 0.00073 0.00013 0.00086 -3.11562 D73 -3.07006 0.00001 -0.00006 0.00025 0.00019 -3.06987 D74 0.01370 0.00000 0.00027 0.00010 0.00037 0.01406 D75 0.00583 0.00000 -0.00020 0.00009 -0.00011 0.00572 D76 3.13628 0.00000 -0.00001 0.00006 0.00005 3.13633 D77 -3.12685 -0.00000 -0.00042 -0.00002 -0.00044 -3.12729 D78 0.00360 -0.00000 -0.00024 -0.00005 -0.00029 0.00331 D79 -3.07076 -0.00001 -0.00298 -0.00033 -0.00331 -3.07407 D80 0.07076 -0.00001 -0.00287 -0.00032 -0.00319 0.06757 D81 0.08256 -0.00001 -0.00317 -0.00031 -0.00347 0.07909 D82 -3.05910 -0.00001 -0.00306 -0.00030 -0.00335 -3.06246 D83 -3.13872 0.00000 -0.00001 0.00001 -0.00000 -3.13873 D84 0.00898 -0.00000 -0.00026 -0.00001 -0.00027 0.00871 D85 0.00294 -0.00000 -0.00012 -0.00000 -0.00012 0.00282 D86 -3.13254 -0.00000 -0.00037 -0.00001 -0.00039 -3.13293 D87 3.13904 -0.00000 0.00000 -0.00001 -0.00000 3.13903 D88 -0.00135 -0.00000 -0.00000 -0.00001 -0.00002 -0.00137 D89 -0.00262 0.00000 0.00011 0.00000 0.00011 -0.00251 D90 3.14017 0.00000 0.00011 -0.00001 0.00010 3.14027 D91 -0.00110 0.00000 0.00006 -0.00000 0.00005 -0.00104 D92 -3.14065 -0.00000 -0.00004 -0.00000 -0.00004 -3.14069 D93 3.13452 0.00000 0.00030 0.00001 0.00031 3.13483 D94 -0.00504 0.00000 0.00021 0.00001 0.00022 -0.00482 D95 -0.00110 0.00000 0.00002 0.00001 0.00003 -0.00107 D96 3.14130 0.00000 -0.00005 0.00002 -0.00002 3.14128 D97 3.13847 0.00000 0.00011 0.00000 0.00012 3.13858 D98 -0.00232 0.00000 0.00005 0.00002 0.00007 -0.00226 D99 0.00141 -0.00000 -0.00003 -0.00001 -0.00004 0.00137 D100 -3.14099 -0.00000 -0.00002 0.00000 -0.00002 -3.14101 D101 -3.14099 -0.00000 0.00003 -0.00002 0.00001 -3.14098 D102 -0.00020 -0.00000 0.00004 -0.00001 0.00003 -0.00017 D103 0.00047 -0.00000 -0.00003 0.00000 -0.00003 0.00044 D104 3.14084 0.00000 -0.00003 0.00001 -0.00002 3.14082 D105 -3.14032 -0.00000 -0.00004 -0.00000 -0.00005 -3.14036 D106 0.00006 0.00000 -0.00004 0.00000 -0.00003 0.00002 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.017270 0.000006 NO RMS Displacement 0.003015 0.000004 NO Predicted change in Energy=-1.049218D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191815 5.351359 7.721849 2 9 0 -0.349635 7.416190 1.486859 3 9 0 2.971755 10.153321 4.811808 4 8 0 2.742324 5.923721 5.047887 5 1 0 1.795953 5.736903 4.990390 6 7 0 5.145307 6.094428 1.611697 7 7 0 4.905316 8.153224 2.516643 8 7 0 4.750341 7.198437 3.458916 9 7 0 1.890998 7.721558 8.747952 10 7 0 -0.113949 9.160132 15.936536 11 6 0 5.140434 7.440819 1.430803 12 6 0 4.891559 5.981052 2.901462 13 6 0 4.428478 7.544491 4.819133 14 6 0 2.932355 7.315011 5.139482 15 6 0 2.024198 8.095717 4.132110 16 6 0 1.201084 7.393665 3.246378 17 6 0 0.435458 8.104175 2.334257 18 6 0 0.409576 9.500848 2.324801 19 6 0 1.255759 10.180663 3.177514 20 6 0 2.059681 9.487601 4.039009 21 6 0 2.582093 7.837888 6.474557 22 6 0 2.214226 7.117036 7.596445 23 6 0 1.750978 5.499535 9.343083 24 6 0 1.638319 6.842815 9.726587 25 6 0 1.264863 7.317711 11.067656 26 6 0 1.071862 6.429837 12.133945 27 6 0 0.716965 6.899575 13.388142 28 6 0 0.550596 8.275309 13.592975 29 6 0 0.743669 9.172403 12.533836 30 6 0 1.097906 8.692264 11.284196 31 6 0 0.184027 8.763719 14.885743 32 1 0 5.321355 7.911313 0.473787 33 1 0 4.802251 5.065844 3.468479 34 1 0 1.182104 6.311021 3.204341 35 1 0 -0.319270 10.001609 1.688189 36 1 0 2.601270 8.915317 6.603115 37 1 0 1.585294 4.617400 9.946641 38 1 0 1.202034 5.361694 11.997407 39 1 0 0.569620 6.207990 14.210299 40 1 0 0.614590 10.236986 12.695913 41 1 0 1.248962 9.377771 10.457930 42 1 0 4.685007 8.592173 4.961654 43 1 0 5.017478 6.925473 5.500587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042556 0.000000 3 F 5.668817 5.438640 0.000000 4 O 2.789396 4.946574 4.242392 0.000000 5 H 2.786793 4.438275 4.573746 0.966346 0.000000 6 N 6.827095 5.653055 5.607107 4.196531 4.770908 7 N 6.504437 5.405385 3.606498 4.007046 4.650395 8 N 5.303805 5.472311 3.704730 2.860396 3.634543 9 N 2.600234 7.605075 4.751289 4.200887 4.250548 10 N 9.343681 14.556443 11.587389 11.713040 11.626879 11 C 7.255167 5.490410 4.846858 4.597370 5.172963 12 C 5.560689 5.615233 4.974224 3.038032 3.742460 13 C 4.270626 5.826739 2.987992 2.349966 3.197951 14 C 3.327604 4.911552 2.857434 1.407192 1.950400 15 C 4.521705 3.618590 2.365077 2.464127 2.520466 16 C 5.018207 2.345452 3.633393 2.789551 2.477965 17 C 6.299915 1.344537 4.095126 4.176098 3.809195 18 C 7.037241 2.371571 3.629832 5.064855 4.816087 19 C 6.696966 3.616341 2.369874 4.881571 4.829631 20 C 5.539790 4.075417 1.368312 3.766308 3.878456 21 C 2.809071 5.800861 2.877117 2.392718 2.689778 22 C 1.770267 6.632489 4.188924 2.863221 2.978463 23 C 1.686622 8.355022 6.609121 4.428477 4.359392 24 C 2.559252 8.495519 6.073925 4.894261 4.866153 25 C 3.990013 9.716376 7.077415 6.353244 6.301917 26 C 4.678034 10.786750 8.431348 7.297863 7.213518 27 C 6.056322 11.960145 9.445870 8.637952 8.546242 28 C 6.761153 12.169903 9.300421 9.129740 9.055323 29 C 6.312901 11.239008 8.096684 8.401665 8.355449 30 C 5.004857 9.985567 6.894767 7.018581 6.988091 31 C 8.185157 13.477045 10.544506 10.554330 10.472723 32 H 8.299505 5.782006 5.419008 5.614652 6.128313 33 H 4.998705 5.999406 5.571147 2.733822 3.435748 34 H 4.727403 2.552914 4.533218 2.446007 1.973928 35 H 8.020936 2.593424 4.539918 6.106562 5.793653 36 H 3.757794 6.093546 2.208777 3.374652 3.654003 37 H 2.419972 9.118393 7.676928 5.200286 5.085478 38 H 4.388641 10.821287 8.816147 7.140321 7.042145 39 H 6.742797 12.813692 10.472227 9.420788 9.313030 40 H 7.148308 11.598686 8.229359 9.034590 9.001192 41 H 4.958538 9.321128 5.953838 6.590079 6.591593 42 H 4.933310 6.229347 2.322686 3.301831 4.062022 43 H 3.923800 6.719874 3.883092 2.526810 3.471487 6 7 8 9 10 6 N 0.000000 7 N 2.261672 0.000000 8 N 2.187933 1.350375 0.000000 9 N 8.010257 6.935536 6.035181 0.000000 10 N 15.564682 14.363161 13.535160 7.600331 0.000000 11 C 1.358497 1.319792 2.079462 8.011138 15.523558 12 C 1.319369 2.206038 1.346374 6.798101 14.320433 13 C 3.592237 2.428866 1.439979 4.680361 12.117780 14 C 4.339613 3.387397 2.478500 3.777667 11.369293 15 C 4.483187 3.303617 2.947908 4.632897 12.043634 16 C 4.462857 3.851075 3.560971 5.554351 12.879822 17 C 5.171446 4.473847 4.550103 6.587904 13.654262 18 C 5.877020 4.697295 5.042773 6.827691 13.626059 19 C 5.854715 4.226882 4.602713 6.122133 12.872848 20 C 5.189080 3.492248 3.580004 5.032049 12.098887 21 C 5.766899 4.600205 3.768858 2.378964 9.927034 22 C 6.741971 5.841236 4.853622 1.340109 8.896727 23 C 8.464615 7.974472 6.819521 2.304598 7.768625 24 C 8.871893 8.023324 7.006771 1.339314 6.855937 25 C 10.294145 9.331173 8.369928 2.436423 5.385316 26 C 11.288186 10.495615 9.453998 3.715437 4.829115 27 C 12.607265 11.717654 10.721333 4.856477 3.506400 28 C 13.016090 11.902252 11.022552 5.057426 2.591681 29 C 12.171338 10.895053 10.114551 4.213577 3.509135 30 C 10.802196 9.573762 8.763949 2.829098 4.830296 31 C 14.420115 13.253600 12.404584 6.455411 1.161937 32 H 2.151024 2.098778 3.121738 8.959083 16.437721 33 H 2.150189 3.232419 2.133247 6.587947 14.013731 34 H 4.276728 4.210576 3.685733 5.764006 13.111291 35 H 6.718149 5.603496 6.057574 7.741070 14.274649 36 H 6.272463 4.752754 4.177580 2.555362 9.723430 37 H 9.182951 8.872963 7.666150 3.341573 7.707314 38 H 11.133251 10.554232 9.427085 4.074627 5.628204 39 H 13.404275 12.622353 11.578068 5.820151 3.487449 40 H 12.670755 11.241438 10.566898 4.852112 3.491707 41 H 10.208705 8.827937 8.123751 2.465618 5.649781 42 H 4.203905 2.493851 2.050607 4.785448 11.991688 43 H 3.978748 3.228602 2.077087 4.577555 11.842055 11 12 13 14 15 11 C 0.000000 12 C 2.087030 0.000000 13 C 3.463872 2.517190 0.000000 14 C 4.318071 3.259856 1.547149 0.000000 15 C 4.175749 3.769359 2.560550 1.564943 0.000000 16 C 4.337858 3.966617 3.593380 2.566578 1.398183 17 C 4.836638 4.968522 4.736250 3.837520 2.399259 18 C 5.236790 5.727973 5.118653 4.366317 2.801386 19 C 5.064430 5.561653 4.439648 3.856456 2.418420 20 C 4.525825 4.648595 3.161562 2.587035 1.395445 21 C 5.669412 4.642034 2.497128 1.475978 2.421730 22 C 6.832471 5.522811 3.577581 2.567405 3.604933 23 C 8.823898 7.182590 5.640654 4.728834 5.828297 24 C 9.024547 7.609766 5.688624 4.789471 5.746028 25 C 10.387691 9.034727 7.007419 6.158229 7.020233 26 C 11.494895 10.001512 8.125010 7.291604 8.228697 27 C 12.760799 11.324371 9.360511 8.551078 9.424104 28 C 13.026181 11.765033 9.620413 8.834958 9.576623 29 C 12.066784 10.962315 8.703135 7.932007 8.566680 30 C 10.723689 9.592325 7.362549 6.558928 7.236450 31 C 14.399703 13.172968 10.992658 10.229452 10.930374 32 H 1.081655 3.131172 4.451272 5.275567 4.928344 33 H 3.147538 1.080320 2.847396 3.368607 4.163907 34 H 4.482215 3.736398 3.829875 2.795736 2.180600 35 H 6.035915 6.692507 6.195269 5.449981 3.885488 36 H 5.947631 5.249531 2.898352 2.193815 2.666575 37 H 9.650399 7.900980 6.553083 5.674545 6.789705 38 H 11.466772 9.835264 8.167139 7.337615 8.367421 39 H 13.628196 12.108693 10.240655 9.438630 10.356119 40 H 12.458111 11.503770 9.156360 8.426721 8.939281 41 H 10.019199 9.050216 6.728021 5.947662 6.500819 42 H 3.741650 3.332418 1.088006 2.175903 2.830992 43 H 4.104125 2.768255 1.092923 2.151714 3.493125 16 17 18 19 20 16 C 0.000000 17 C 1.386713 0.000000 18 C 2.432285 1.396945 0.000000 19 C 2.788385 2.386583 1.380324 0.000000 20 C 2.397920 2.730961 2.379397 1.367041 0.000000 21 C 3.539161 4.671299 4.970487 4.256554 2.987702 22 C 4.475049 5.641726 6.060491 5.461814 4.277711 23 C 6.407802 7.591995 8.189393 7.757090 6.643280 24 C 6.518260 7.595027 7.959987 7.360567 6.286572 25 C 7.821906 8.807876 9.051802 8.393504 7.398786 26 C 8.940610 9.962043 10.299953 9.711857 8.709403 27 C 10.165327 11.122890 11.369197 10.738378 9.793215 28 C 10.404446 11.260606 11.335501 10.611760 9.748090 29 C 9.467313 10.259995 10.219779 9.424414 8.601938 30 C 8.142697 8.993669 9.022104 8.243697 7.351892 31 C 11.763770 12.571317 12.584574 11.842254 11.031488 32 H 4.993180 5.231686 5.484382 5.384158 5.082716 33 H 4.293773 5.439375 6.346090 6.230863 5.234418 34 H 1.083626 2.128363 3.397851 3.870436 3.399628 35 H 3.397175 2.141792 1.089611 2.175055 3.383780 36 H 3.942541 4.855084 4.842555 3.891818 2.682437 37 H 7.262836 8.451515 9.128134 8.768100 7.670986 38 H 8.983842 10.073992 10.550825 10.050665 9.005264 39 H 11.045910 12.027214 12.334245 11.746287 10.790333 40 H 9.885452 10.580401 10.399226 9.540136 8.808624 41 H 7.479669 8.263044 8.177255 7.324557 6.470848 42 H 4.064026 5.019962 5.104703 4.179258 2.923252 43 H 4.457075 5.692968 6.160433 5.490306 4.177232 21 22 23 24 25 21 C 0.000000 22 C 1.383324 0.000000 23 C 3.793032 2.425212 0.000000 24 C 3.529388 2.223594 1.401487 0.000000 25 C 4.806478 3.604284 2.552689 1.470871 0.000000 26 C 6.024291 4.729286 3.019200 2.507349 1.400908 27 C 7.221966 5.986054 4.403612 3.776123 2.420679 28 C 7.415537 6.329899 5.216072 4.264286 2.793637 29 C 6.471135 5.546612 4.968453 3.756065 2.420993 30 C 5.105428 4.162574 3.793143 2.477630 1.401484 31 C 8.795223 7.743846 6.620522 5.694009 4.223380 32 H 6.596832 7.811362 9.860460 10.016025 11.359469 33 H 4.652939 5.286338 6.633953 7.234086 8.679372 34 H 3.871124 4.583177 6.218221 6.559773 7.927924 35 H 6.000742 7.046052 9.118772 8.855844 9.883682 36 H 1.085241 2.090531 4.460716 3.870222 4.926505 37 H 4.839475 3.488146 1.081617 2.236897 2.941264 38 H 6.207896 4.845021 2.713996 2.746031 2.166654 39 H 8.157716 6.875621 5.058389 4.652827 3.404564 40 H 6.952123 6.188497 5.914076 4.624426 3.405326 41 H 4.473895 3.772367 4.066400 2.666920 2.148456 42 H 2.698160 3.901654 6.113089 5.920063 7.113711 43 H 2.777088 3.505358 5.241002 5.411527 6.725193 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.409616 1.400813 0.000000 29 C 2.790930 2.428229 1.401367 0.000000 30 C 2.416884 2.790240 2.409120 1.384781 0.000000 31 C 3.715865 2.449870 1.429744 2.451875 3.716373 32 H 12.498490 13.747894 13.964444 12.961109 11.632383 33 H 9.532396 10.883559 11.440395 10.747865 9.378620 34 H 8.931074 10.211393 10.591550 9.768275 8.423862 35 H 11.126842 12.148469 12.060709 10.929111 9.788060 36 H 6.253541 7.324644 7.312524 6.220147 4.921623 37 H 2.886666 4.219746 5.267509 5.305654 4.316378 38 H 1.084674 2.129440 3.385167 3.875481 3.407669 39 H 2.147722 1.084409 2.157605 3.410068 3.874633 40 H 3.875473 3.409982 2.158007 1.084559 2.147722 41 H 3.395689 3.874354 3.395827 2.146365 1.084183 42 H 8.316986 9.466570 9.575669 8.556211 7.269927 43 H 7.734015 8.983797 9.341404 8.531162 7.206575 31 32 33 34 35 31 C 0.000000 32 H 15.323943 0.000000 33 H 12.859090 4.163454 0.000000 34 H 11.977773 5.210591 3.837408 0.000000 35 H 13.265033 6.136836 7.332202 4.263013 0.000000 36 H 8.629483 6.780527 5.430351 4.510882 5.819457 37 H 6.599261 10.702475 7.246826 6.963441 10.040871 38 H 4.577401 12.500527 9.262381 8.844186 11.407153 39 H 2.671453 14.634619 11.601998 11.023468 13.114301 40 H 2.674184 13.301983 11.376412 10.287138 11.049773 41 H 4.595289 10.882003 8.948240 7.875530 8.930670 42 H 10.898431 4.583608 3.831229 4.534548 6.143686 43 H 10.715529 5.131563 2.762970 4.512248 7.244161 36 37 38 39 40 36 H 0.000000 37 H 5.539266 0.000000 38 H 6.609424 2.215063 0.000000 39 H 8.326252 4.662655 2.452153 0.000000 40 H 6.543385 6.330918 4.959988 4.304440 0.000000 41 H 4.111228 4.799549 4.301286 4.958759 2.479768 42 H 2.672223 7.089226 8.489341 10.399912 8.893394 43 H 3.318600 6.072437 7.694913 9.805983 9.062244 41 42 43 41 H 0.000000 42 H 6.529365 0.000000 43 H 6.692587 1.782939 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169229 0.0584978 0.0554040 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5423441016 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.003589 -0.002127 0.001320 Rot= 1.000000 0.000038 -0.000010 -0.000133 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 944 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1713 223. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702352 A.U. after 8 cycles NFock= 8 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 0.000016554 -0.000024107 -0.000031968 2 9 0.000003968 0.000015416 0.000021944 3 9 0.000016232 0.000022711 0.000018346 4 8 0.000000788 -0.000007006 -0.000017439 5 1 -0.000003792 -0.000003297 0.000015995 6 7 -0.000009872 -0.000007662 0.000033797 7 7 0.000001451 0.000016370 0.000009848 8 7 -0.000020436 0.000016603 0.000016425 9 7 -0.000009729 -0.000009520 -0.000005607 10 7 -0.000003400 0.000000295 0.000000347 11 6 -0.000002673 -0.000020380 0.000012694 12 6 0.000018889 -0.000015588 -0.000052767 13 6 0.000024613 0.000005525 -0.000024471 14 6 0.000052068 -0.000007912 -0.000008664 15 6 -0.000029126 0.000023466 -0.000015812 16 6 -0.000015331 -0.000016911 0.000004492 17 6 0.000001218 -0.000035405 -0.000012636 18 6 -0.000002436 0.000030769 0.000003552 19 6 0.000011771 -0.000019862 -0.000003230 20 6 -0.000041007 -0.000008028 -0.000017265 21 6 -0.000022262 0.000022921 0.000029347 22 6 -0.000008588 0.000028085 0.000001418 23 6 -0.000010463 0.000012202 0.000048060 24 6 0.000014537 -0.000016773 -0.000038230 25 6 0.000003122 -0.000018541 0.000006327 26 6 -0.000008493 0.000005935 0.000022320 27 6 0.000008662 -0.000022652 -0.000018861 28 6 -0.000010572 0.000019439 0.000022263 29 6 0.000007010 -0.000010241 -0.000022552 30 6 -0.000001950 0.000033563 0.000021507 31 6 0.000015848 -0.000005919 -0.000011953 32 1 -0.000004134 0.000001536 0.000005919 33 1 0.000000321 -0.000000249 -0.000008526 34 1 0.000011652 0.000003276 -0.000001653 35 1 0.000003722 -0.000000453 0.000000226 36 1 0.000004707 -0.000007320 -0.000006742 37 1 0.000004077 0.000006258 0.000000176 38 1 -0.000000661 0.000002918 0.000001697 39 1 0.000001758 0.000000584 0.000001129 40 1 0.000000615 0.000002374 0.000000674 41 1 0.000000802 -0.000004536 0.000001323 42 1 -0.000009430 -0.000006701 0.000001197 43 1 -0.000010030 -0.000001180 -0.000002646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052767 RMS 0.000016721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046663 RMS 0.000009041 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= -1.30D-07 DEPred=-1.05D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 7.76D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00115 0.00256 0.00785 0.00968 0.01194 Eigenvalues --- 0.01228 0.01496 0.01565 0.01726 0.01780 Eigenvalues --- 0.01797 0.01845 0.02004 0.02035 0.02074 Eigenvalues --- 0.02075 0.02095 0.02138 0.02143 0.02177 Eigenvalues --- 0.02181 0.02186 0.02208 0.02215 0.02226 Eigenvalues --- 0.02267 0.02293 0.02306 0.02367 0.02440 Eigenvalues --- 0.02502 0.02534 0.02543 0.03496 0.04469 Eigenvalues --- 0.05513 0.06174 0.06661 0.06937 0.07412 Eigenvalues --- 0.08209 0.08400 0.09522 0.12289 0.12949 Eigenvalues --- 0.15783 0.15948 0.15980 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16018 0.16071 0.16234 Eigenvalues --- 0.16385 0.17564 0.20135 0.22040 0.22166 Eigenvalues --- 0.22772 0.23000 0.23562 0.23616 0.23757 Eigenvalues --- 0.23911 0.24005 0.24754 0.24932 0.24962 Eigenvalues --- 0.25000 0.25044 0.25343 0.25868 0.26112 Eigenvalues --- 0.27895 0.28319 0.31223 0.32648 0.34343 Eigenvalues --- 0.34602 0.34808 0.34954 0.35185 0.35323 Eigenvalues --- 0.35369 0.35392 0.35448 0.35527 0.35745 Eigenvalues --- 0.35815 0.35869 0.36478 0.36870 0.38795 Eigenvalues --- 0.40391 0.41146 0.41663 0.42379 0.42474 Eigenvalues --- 0.43505 0.44532 0.44578 0.45546 0.46378 Eigenvalues --- 0.46687 0.46806 0.46952 0.47705 0.49132 Eigenvalues --- 0.49143 0.50431 0.51695 0.52339 0.53875 Eigenvalues --- 0.54108 0.54718 0.55101 0.56960 0.58992 Eigenvalues --- 0.61246 0.72119 1.26979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.40203790D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.52405 -0.04866 -0.59797 0.12258 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00219404 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000261 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 3.34532 0.00002 -0.00014 0.00009 -0.00005 3.34527 R2 3.18725 0.00003 0.00000 0.00009 0.00010 3.18735 R3 2.54081 -0.00002 0.00002 -0.00004 -0.00002 2.54079 R4 2.58574 0.00003 -0.00009 0.00003 -0.00006 2.58567 R5 1.82613 0.00000 0.00003 -0.00000 0.00003 1.82616 R6 2.65921 0.00001 -0.00017 0.00003 -0.00014 2.65907 R7 2.56719 -0.00000 -0.00003 -0.00000 -0.00003 2.56715 R8 2.49325 -0.00005 0.00004 -0.00005 -0.00001 2.49324 R9 2.55184 -0.00001 -0.00001 0.00000 -0.00001 2.55182 R10 2.49405 0.00000 0.00002 -0.00000 0.00002 2.49406 R11 2.54428 0.00003 -0.00003 0.00004 0.00001 2.54429 R12 2.72117 -0.00002 0.00003 -0.00004 -0.00000 2.72116 R13 2.53244 -0.00001 -0.00001 -0.00003 -0.00003 2.53241 R14 2.53094 -0.00000 0.00002 0.00001 0.00003 2.53096 R15 2.19574 0.00000 -0.00001 0.00000 -0.00001 2.19574 R16 2.04403 -0.00001 0.00001 -0.00001 0.00000 2.04403 R17 2.04151 -0.00000 0.00001 -0.00001 0.00000 2.04151 R18 2.92369 -0.00000 -0.00003 -0.00002 -0.00005 2.92364 R19 2.05603 -0.00001 0.00001 -0.00002 -0.00001 2.05602 R20 2.06533 -0.00001 0.00002 -0.00001 0.00001 2.06534 R21 2.95731 0.00003 0.00016 0.00006 0.00022 2.95754 R22 2.78919 0.00002 -0.00009 0.00005 -0.00003 2.78916 R23 2.64218 -0.00000 0.00005 -0.00002 0.00003 2.64221 R24 2.63701 0.00000 -0.00002 -0.00000 -0.00002 2.63699 R25 2.62051 -0.00000 -0.00002 -0.00000 -0.00002 2.62049 R26 2.04776 -0.00000 0.00001 -0.00001 0.00000 2.04776 R27 2.63984 0.00002 -0.00003 0.00005 0.00002 2.63986 R28 2.60843 -0.00001 -0.00003 -0.00004 -0.00006 2.60837 R29 2.05907 -0.00000 0.00001 -0.00001 -0.00000 2.05906 R30 2.58333 -0.00002 0.00006 -0.00005 0.00001 2.58334 R31 2.61410 -0.00000 0.00005 0.00001 0.00006 2.61417 R32 2.05081 -0.00001 0.00001 -0.00002 -0.00000 2.05080 R33 2.64843 -0.00002 0.00001 -0.00006 -0.00004 2.64839 R34 2.04396 -0.00001 0.00001 -0.00001 -0.00000 2.04396 R35 2.77954 0.00002 -0.00001 0.00004 0.00003 2.77957 R36 2.64733 0.00001 -0.00000 0.00001 0.00001 2.64734 R37 2.64842 0.00002 -0.00001 0.00003 0.00001 2.64843 R38 2.61822 -0.00002 -0.00000 -0.00002 -0.00002 2.61820 R39 2.04974 -0.00000 0.00000 -0.00001 -0.00000 2.04973 R40 2.64715 0.00001 -0.00002 0.00002 0.00000 2.64716 R41 2.04924 0.00000 0.00001 -0.00000 0.00001 2.04925 R42 2.64820 0.00001 -0.00002 0.00001 -0.00001 2.64819 R43 2.70183 -0.00002 0.00003 -0.00003 0.00000 2.70183 R44 2.61686 -0.00002 0.00002 -0.00002 -0.00000 2.61685 R45 2.04952 0.00000 0.00001 0.00000 0.00001 2.04953 R46 2.04881 -0.00000 0.00000 -0.00001 -0.00000 2.04881 A1 1.55457 -0.00001 0.00003 -0.00001 0.00002 1.55459 A2 1.90420 0.00000 0.00005 -0.00002 0.00003 1.90423 A3 1.78713 -0.00000 -0.00001 0.00001 0.00000 1.78713 A4 1.78532 -0.00002 -0.00002 0.00000 -0.00001 1.78531 A5 1.91597 0.00000 0.00002 -0.00002 0.00000 1.91598 A6 2.11165 -0.00002 0.00003 -0.00003 0.00000 2.11165 A7 2.25473 0.00001 -0.00006 0.00006 -0.00000 2.25472 A8 1.95778 0.00000 0.00000 0.00002 0.00002 1.95780 A9 2.01093 0.00002 0.00001 -0.00000 0.00001 2.01094 A10 2.15114 -0.00000 -0.00001 0.00002 0.00001 2.15115 A11 2.12109 -0.00001 0.00000 -0.00002 -0.00002 2.12107 A12 1.92541 0.00000 -0.00001 0.00000 -0.00001 1.92540 A13 2.21653 -0.00001 -0.00003 -0.00002 -0.00005 2.21648 A14 2.14125 0.00001 0.00004 0.00002 0.00006 2.14131 A15 1.95637 0.00000 -0.00001 0.00002 0.00001 1.95638 A16 1.87806 0.00001 -0.00000 0.00004 0.00003 1.87809 A17 1.90965 0.00000 -0.00006 0.00002 -0.00004 1.90961 A18 1.92166 -0.00000 0.00004 -0.00003 0.00000 1.92166 A19 1.88392 -0.00001 0.00003 -0.00007 -0.00004 1.88389 A20 1.91416 0.00000 0.00001 0.00002 0.00003 1.91419 A21 1.83771 -0.00001 0.00011 -0.00006 0.00005 1.83776 A22 1.95300 0.00000 0.00004 -0.00008 -0.00004 1.95297 A23 1.95744 -0.00000 0.00015 -0.00001 0.00014 1.95758 A24 1.93253 0.00001 -0.00002 0.00006 0.00005 1.93257 A25 1.94360 0.00001 0.00011 0.00011 0.00022 1.94382 A26 1.84192 -0.00002 -0.00038 -0.00002 -0.00040 1.84152 A27 2.09315 -0.00001 -0.00001 -0.00008 -0.00008 2.09307 A28 2.12444 0.00001 -0.00001 0.00003 0.00002 2.12445 A29 2.06410 0.00001 0.00002 0.00005 0.00007 2.06417 A30 2.07652 -0.00001 -0.00003 -0.00000 -0.00004 2.07649 A31 2.13714 -0.00000 0.00014 -0.00008 0.00007 2.13720 A32 2.06772 0.00001 -0.00011 0.00007 -0.00004 2.06767 A33 2.06550 0.00000 -0.00000 0.00002 0.00002 2.06551 A34 2.09036 -0.00001 -0.00002 -0.00001 -0.00003 2.09033 A35 2.12581 0.00000 0.00002 -0.00001 0.00001 2.12581 A36 2.06788 -0.00000 0.00001 -0.00004 -0.00003 2.06786 A37 2.06671 0.00000 0.00002 0.00002 0.00004 2.06675 A38 2.14677 -0.00000 -0.00004 0.00001 -0.00002 2.14674 A39 2.09454 0.00001 0.00000 0.00009 0.00009 2.09463 A40 2.05393 0.00001 0.00002 0.00005 0.00007 2.05400 A41 2.09584 -0.00001 0.00002 0.00001 0.00002 2.09586 A42 2.13268 0.00000 -0.00003 -0.00006 -0.00010 2.13258 A43 2.22950 -0.00001 0.00004 -0.00002 0.00002 2.22952 A44 2.04279 0.00000 0.00001 -0.00002 -0.00001 2.04278 A45 2.01084 0.00001 -0.00006 0.00004 -0.00001 2.01082 A46 1.96709 -0.00000 0.00002 -0.00002 -0.00000 1.96709 A47 2.19022 -0.00001 0.00001 -0.00001 0.00001 2.19023 A48 2.12462 0.00001 -0.00002 0.00002 -0.00000 2.12462 A49 1.94792 -0.00001 -0.00003 -0.00001 -0.00004 1.94788 A50 2.09991 0.00001 -0.00007 0.00002 -0.00005 2.09986 A51 2.23533 -0.00000 0.00010 -0.00001 0.00009 2.23541 A52 1.99737 0.00001 -0.00002 0.00003 0.00001 1.99738 A53 2.09703 -0.00000 -0.00006 -0.00001 -0.00006 2.09697 A54 2.18874 -0.00001 0.00008 -0.00002 0.00005 2.18879 A55 2.12272 0.00001 0.00002 0.00003 0.00005 2.12276 A56 2.08034 -0.00000 0.00000 -0.00001 -0.00001 2.08034 A57 2.08012 -0.00000 -0.00002 -0.00002 -0.00004 2.08008 A58 2.10531 0.00000 0.00001 0.00001 0.00003 2.10533 A59 2.10805 -0.00000 0.00001 -0.00001 0.00001 2.10806 A60 2.06981 -0.00000 -0.00003 -0.00001 -0.00003 2.06978 A61 2.08950 0.00000 0.00001 0.00000 0.00001 2.08951 A62 2.10005 0.00000 -0.00000 0.00001 0.00000 2.10006 A63 2.09363 -0.00000 -0.00001 -0.00001 -0.00002 2.09361 A64 2.09650 -0.00000 -0.00002 -0.00001 -0.00003 2.09646 A65 2.09227 -0.00000 0.00001 -0.00000 0.00001 2.09228 A66 2.09442 0.00000 0.00000 0.00001 0.00002 2.09444 A67 2.08900 0.00000 0.00001 0.00001 0.00002 2.08902 A68 2.09327 -0.00000 -0.00001 -0.00001 -0.00002 2.09325 A69 2.10092 -0.00000 -0.00000 -0.00000 -0.00000 2.10092 A70 2.10594 0.00000 0.00001 0.00000 0.00001 2.10595 A71 2.07805 -0.00000 0.00001 -0.00002 -0.00001 2.07804 A72 2.09919 0.00000 -0.00002 0.00002 0.00000 2.09920 A73 3.14113 0.00000 0.00003 -0.00002 0.00001 3.14114 A74 3.14152 -0.00001 -0.00015 0.00014 -0.00000 3.14152 D1 -0.00533 0.00000 0.00011 -0.00008 0.00003 -0.00530 D2 3.08310 -0.00000 0.00026 -0.00023 0.00003 3.08313 D3 -0.00017 -0.00000 -0.00003 0.00008 0.00005 -0.00012 D4 3.13360 0.00000 0.00023 0.00006 0.00029 3.13389 D5 -2.86596 -0.00001 0.00055 -0.00058 -0.00003 -2.86599 D6 -0.76540 -0.00000 0.00062 -0.00059 0.00003 -0.76536 D7 1.30072 -0.00002 0.00027 -0.00067 -0.00041 1.30031 D8 0.00253 -0.00000 -0.00008 0.00006 -0.00001 0.00251 D9 3.13684 0.00000 -0.00001 -0.00001 -0.00002 3.13682 D10 -0.00541 0.00000 0.00003 0.00002 0.00005 -0.00536 D11 3.13697 -0.00000 -0.00000 -0.00002 -0.00002 3.13694 D12 -0.00468 0.00000 -0.00006 0.00013 0.00006 -0.00462 D13 -3.10633 -0.00000 0.00003 0.00001 0.00003 -3.10629 D14 0.00131 -0.00000 0.00009 -0.00012 -0.00003 0.00128 D15 -3.13313 -0.00000 0.00002 -0.00004 -0.00002 -3.13315 D16 0.00670 -0.00000 0.00002 -0.00010 -0.00008 0.00663 D17 -3.13563 -0.00000 0.00005 -0.00005 -0.00000 -3.13564 D18 3.10411 -0.00000 -0.00008 0.00003 -0.00005 3.10407 D19 -0.03823 0.00000 -0.00005 0.00007 0.00003 -0.03820 D20 1.78223 0.00000 -0.00010 0.00009 -0.00001 1.78221 D21 -0.33303 0.00000 -0.00014 0.00009 -0.00004 -0.33308 D22 -2.41171 -0.00000 -0.00011 0.00003 -0.00008 -2.41178 D23 -1.31086 -0.00000 0.00000 -0.00005 -0.00005 -1.31091 D24 2.85706 0.00000 -0.00003 -0.00005 -0.00008 2.85699 D25 0.77839 -0.00001 -0.00000 -0.00011 -0.00011 0.77828 D26 0.00956 -0.00000 -0.00016 0.00006 -0.00010 0.00945 D27 -3.08115 0.00000 -0.00031 0.00020 -0.00011 -3.08126 D28 -0.00987 -0.00000 0.00014 0.00000 0.00015 -0.00972 D29 -3.14111 -0.00000 0.00004 -0.00003 0.00001 -3.14110 D30 1.14631 -0.00000 -0.00001 -0.00027 -0.00028 1.14603 D31 -0.96769 -0.00001 -0.00011 -0.00017 -0.00029 -0.96797 D32 -3.01136 -0.00000 0.00030 -0.00025 0.00004 -3.01132 D33 -3.04692 0.00000 0.00000 -0.00023 -0.00023 -3.04715 D34 1.12226 -0.00000 -0.00010 -0.00013 -0.00024 1.12202 D35 -0.92141 0.00000 0.00031 -0.00022 0.00009 -0.92132 D36 -0.95792 0.00000 0.00005 -0.00026 -0.00021 -0.95813 D37 -3.07192 -0.00000 -0.00005 -0.00017 -0.00022 -3.07214 D38 1.16759 0.00000 0.00036 -0.00025 0.00011 1.16770 D39 -0.04608 -0.00000 0.00029 -0.00009 0.00020 -0.04588 D40 -3.12797 -0.00000 0.00024 -0.00007 0.00016 -3.12781 D41 1.99826 -0.00001 0.00043 -0.00017 0.00026 1.99852 D42 -1.08363 -0.00001 0.00038 -0.00016 0.00022 -1.08341 D43 -2.17967 0.00001 0.00032 -0.00002 0.00031 -2.17937 D44 1.02162 0.00001 0.00027 -0.00001 0.00027 1.02189 D45 0.09448 0.00000 -0.00106 0.00033 -0.00074 0.09374 D46 -3.03502 0.00000 -0.00066 0.00028 -0.00038 -3.03540 D47 -1.95997 0.00001 -0.00136 0.00033 -0.00103 -1.96100 D48 1.19372 0.00001 -0.00096 0.00029 -0.00067 1.19305 D49 2.22522 -0.00000 -0.00117 0.00021 -0.00096 2.22426 D50 -0.90428 -0.00000 -0.00077 0.00016 -0.00060 -0.90488 D51 -3.10717 0.00000 -0.00003 0.00012 0.00010 -3.10708 D52 -0.03121 -0.00000 -0.00011 -0.00001 -0.00013 -0.03134 D53 -0.02324 0.00000 0.00002 0.00011 0.00013 -0.02311 D54 3.05272 -0.00000 -0.00007 -0.00003 -0.00009 3.05263 D55 0.05967 -0.00000 0.00011 -0.00015 -0.00004 0.05963 D56 -3.12330 -0.00001 0.00017 -0.00026 -0.00009 -3.12339 D57 -3.02318 -0.00000 0.00006 -0.00013 -0.00007 -3.02325 D58 0.07704 -0.00001 0.00012 -0.00024 -0.00013 0.07692 D59 3.13949 0.00000 -0.00008 0.00010 0.00002 3.13951 D60 -0.06147 0.00000 -0.00015 0.00006 -0.00009 -0.06156 D61 0.06089 0.00001 -0.00001 0.00024 0.00023 0.06112 D62 -3.14006 0.00001 -0.00008 0.00020 0.00012 -3.13994 D63 -3.10789 -0.00000 0.00007 -0.00015 -0.00008 -3.10797 D64 0.09660 -0.00000 0.00022 -0.00014 0.00008 0.09668 D65 0.09389 -0.00000 0.00014 -0.00011 0.00003 0.09392 D66 -2.98481 -0.00000 0.00029 -0.00010 0.00019 -2.98462 D67 -0.04011 -0.00000 -0.00000 -0.00002 -0.00002 -0.04012 D68 3.03552 -0.00000 -0.00015 -0.00003 -0.00018 3.03534 D69 3.05429 0.00000 -0.00007 0.00008 0.00001 3.05430 D70 -0.04496 0.00001 -0.00013 0.00020 0.00007 -0.04489 D71 0.08364 0.00001 0.00050 0.00020 0.00070 0.08434 D72 -3.11562 0.00000 0.00066 0.00004 0.00070 -3.11492 D73 -3.06987 0.00001 0.00011 0.00024 0.00035 -3.06952 D74 0.01406 0.00000 0.00027 0.00008 0.00035 0.01441 D75 0.00572 0.00000 -0.00006 -0.00007 -0.00012 0.00560 D76 3.13633 0.00000 0.00005 -0.00003 0.00002 3.13635 D77 -3.12729 -0.00000 -0.00034 -0.00004 -0.00038 -3.12767 D78 0.00331 -0.00000 -0.00023 -0.00001 -0.00024 0.00308 D79 -3.07407 -0.00001 -0.00258 -0.00025 -0.00283 -3.07690 D80 0.06757 -0.00001 -0.00248 -0.00026 -0.00274 0.06483 D81 0.07909 -0.00001 -0.00269 -0.00029 -0.00298 0.07611 D82 -3.06246 -0.00001 -0.00259 -0.00029 -0.00289 -3.06535 D83 -3.13873 0.00000 -0.00000 -0.00001 -0.00001 -3.13874 D84 0.00871 -0.00000 -0.00021 -0.00002 -0.00022 0.00849 D85 0.00282 -0.00000 -0.00010 0.00000 -0.00009 0.00272 D86 -3.13293 -0.00000 -0.00030 -0.00001 -0.00031 -3.13324 D87 3.13903 -0.00000 -0.00001 0.00001 0.00000 3.13904 D88 -0.00137 -0.00000 -0.00001 0.00000 -0.00001 -0.00138 D89 -0.00251 0.00000 0.00009 -0.00000 0.00009 -0.00242 D90 3.14027 0.00000 0.00008 -0.00001 0.00007 3.14034 D91 -0.00104 -0.00000 0.00004 -0.00000 0.00004 -0.00100 D92 -3.14069 -0.00000 -0.00003 -0.00001 -0.00004 -3.14072 D93 3.13483 0.00000 0.00024 0.00001 0.00025 3.13508 D94 -0.00482 0.00000 0.00017 0.00000 0.00018 -0.00464 D95 -0.00107 0.00000 0.00003 -0.00000 0.00002 -0.00105 D96 3.14128 0.00000 -0.00001 -0.00000 -0.00002 3.14126 D97 3.13858 0.00000 0.00009 0.00000 0.00010 3.13868 D98 -0.00226 0.00000 0.00006 0.00000 0.00006 -0.00220 D99 0.00137 -0.00000 -0.00003 0.00001 -0.00003 0.00134 D100 -3.14101 -0.00000 -0.00002 0.00001 -0.00001 -3.14103 D101 -3.14098 -0.00000 0.00000 0.00001 0.00001 -3.14097 D102 -0.00017 -0.00000 0.00002 0.00001 0.00002 -0.00015 D103 0.00044 -0.00000 -0.00002 -0.00000 -0.00003 0.00041 D104 3.14082 0.00000 -0.00001 0.00000 -0.00001 3.14081 D105 -3.14036 -0.00000 -0.00004 -0.00000 -0.00004 -3.14040 D106 0.00002 -0.00000 -0.00003 0.00000 -0.00003 -0.00000 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.013050 0.000006 NO RMS Displacement 0.002194 0.000004 NO Predicted change in Energy=-6.894696D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.193469 5.351198 7.722098 2 9 0 -0.351231 7.415055 1.489500 3 9 0 2.971783 10.153378 4.811860 4 8 0 2.744138 5.923625 5.047915 5 1 0 1.797791 5.736420 4.991023 6 7 0 5.145120 6.094986 1.610644 7 7 0 4.904667 8.153768 2.515499 8 7 0 4.750722 7.199017 3.457966 9 7 0 1.891818 7.721372 8.747913 10 7 0 -0.115828 9.160785 15.935536 11 6 0 5.139460 7.441336 1.429596 12 6 0 4.892255 5.981631 2.900578 13 6 0 4.429484 7.545064 4.818330 14 6 0 2.933686 7.314900 5.139586 15 6 0 2.024431 8.095423 4.132879 16 6 0 1.200836 7.393040 3.247832 17 6 0 0.434346 8.103280 2.336240 18 6 0 0.408011 9.499956 2.326756 19 6 0 1.254600 10.180020 3.178815 20 6 0 2.059399 9.487312 4.039785 21 6 0 2.583651 7.837710 6.474729 22 6 0 2.215554 7.116843 7.596571 23 6 0 1.751998 5.499381 9.343212 24 6 0 1.638864 6.842654 9.726519 25 6 0 1.264832 7.317686 11.067395 26 6 0 1.068234 6.429713 12.132950 27 6 0 0.712877 6.899613 13.386944 28 6 0 0.549604 8.275633 13.592353 29 6 0 0.746210 9.172817 12.533948 30 6 0 1.100887 8.692518 11.284497 31 6 0 0.182548 8.764217 14.884919 32 1 0 5.319553 7.911815 0.472416 33 1 0 4.803755 5.066412 3.467709 34 1 0 1.182226 6.310391 3.205733 35 1 0 -0.321548 10.000500 1.690793 36 1 0 2.602884 8.915131 6.603329 37 1 0 1.586553 4.617218 9.946793 38 1 0 1.195730 5.361308 11.995956 39 1 0 0.562714 6.207925 14.208511 40 1 0 0.619512 10.237626 12.696455 41 1 0 1.254652 9.378113 10.458805 42 1 0 4.685603 8.592871 4.960627 43 1 0 5.019154 6.926340 5.499478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.041326 0.000000 3 F 5.668879 5.438650 0.000000 4 O 2.789654 4.946512 4.242447 0.000000 5 H 2.786347 4.438104 4.573825 0.966362 0.000000 6 N 6.827543 5.653948 5.607292 4.196297 4.770759 7 N 6.504896 5.405815 3.606627 4.006813 4.650212 8 N 5.304413 5.472792 3.704848 2.860234 3.634454 9 N 2.600195 7.603266 4.751156 4.200992 4.250071 10 N 9.343787 14.553039 11.586835 11.713194 11.626289 11 C 7.255558 5.491081 4.847031 4.597091 5.172741 12 C 5.561291 5.616048 4.974403 3.037899 3.742432 13 C 4.271379 5.826941 2.988016 2.349928 3.197941 14 C 3.327674 4.911602 2.857589 1.407117 1.950366 15 C 4.521265 3.618580 2.365094 2.464138 2.520451 16 C 5.017319 2.345448 3.633442 2.789491 2.477793 17 C 6.298884 1.344526 4.095142 4.176029 3.809052 18 C 7.036318 2.371552 3.629825 5.064813 4.816015 19 C 6.696298 3.616284 2.369866 4.881511 4.829568 20 C 5.539390 4.075455 1.368280 3.766305 3.878463 21 C 2.809077 5.800403 2.877168 2.392755 2.689680 22 C 1.770239 6.631261 4.188919 2.863358 2.978082 23 C 1.686673 8.353093 6.609139 4.428759 4.358881 24 C 2.559243 8.493326 6.073832 4.894444 4.865587 25 C 3.990044 9.713764 7.077185 6.353416 6.301329 26 C 4.678136 10.782801 8.431342 7.298116 7.212491 27 C 6.056419 11.956052 9.445724 8.638170 8.545265 28 C 6.761250 12.166805 9.299996 9.129915 9.054747 29 C 6.312942 11.237168 8.096006 8.401766 8.355260 30 C 5.004881 9.984113 6.894156 7.018689 6.987990 31 C 8.185261 13.473767 10.544009 10.554495 10.472142 32 H 8.299823 5.782648 5.419170 5.614343 6.128047 33 H 4.999453 6.000276 5.571363 2.733841 3.435872 34 H 4.726544 2.552886 4.533289 2.445975 1.973733 35 H 8.019847 2.593439 4.539874 6.106521 5.793573 36 H 3.757776 6.093296 2.208778 3.374666 3.654026 37 H 2.419988 9.116397 7.676944 5.200549 5.084968 38 H 4.388786 10.816496 8.816436 7.140662 7.040759 39 H 6.742914 12.808813 10.472214 9.421038 9.311811 40 H 7.148339 11.597633 8.228433 9.034645 9.001272 41 H 4.958526 9.320991 5.952945 6.590128 6.591932 42 H 4.934055 6.229420 2.322605 3.301784 4.061982 43 H 3.924999 6.720104 3.883082 2.526865 3.471544 6 7 8 9 10 6 N 0.000000 7 N 2.261673 0.000000 8 N 2.187930 1.350368 0.000000 9 N 8.010600 6.935936 6.035704 0.000000 10 N 15.565322 14.363734 13.535937 7.600295 0.000000 11 C 1.358480 1.319800 2.079452 8.011452 15.524073 12 C 1.319364 2.206041 1.346381 6.798577 14.321245 13 C 3.592230 2.428858 1.439976 4.681074 12.118691 14 C 4.339593 3.387374 2.478487 3.777662 11.369228 15 C 4.483539 3.303798 2.948171 4.632066 12.042359 16 C 4.463486 3.851414 3.561389 5.553030 12.877746 17 C 5.172149 4.474199 4.550501 6.586322 13.651442 18 C 5.877655 4.697633 5.043123 6.826148 13.623081 19 C 5.855152 4.227135 4.602952 6.120935 12.870542 20 C 5.189438 3.492469 3.580227 5.031212 12.097402 21 C 5.766934 4.600272 3.768949 2.378978 9.926963 22 C 6.742245 5.841561 4.854058 1.340093 8.896706 23 C 8.465261 7.975134 6.820354 2.304599 7.768744 24 C 8.872444 8.023920 7.007525 1.339329 6.855988 25 C 10.294745 9.331793 8.370718 2.436406 5.385354 26 C 11.289462 10.496949 9.455574 3.715528 4.829122 27 C 12.608467 11.718888 10.722800 4.856522 3.506419 28 C 13.016733 11.902861 11.023352 5.057404 2.591680 29 C 12.171361 10.894978 10.114616 4.213452 3.509139 30 C 10.802149 9.573626 8.763927 2.828949 4.830304 31 C 14.420760 13.254192 12.405375 6.455384 1.161934 32 H 2.151013 2.098776 3.121724 8.959324 16.438108 33 H 2.150159 3.232437 2.133286 6.588531 14.014739 34 H 4.277293 4.210823 3.686115 5.762825 13.109446 35 H 6.718922 5.603917 6.057980 7.739273 14.270954 36 H 6.272407 4.752708 4.177506 2.555370 9.723263 37 H 9.183604 8.873624 7.666977 3.341598 7.707603 38 H 11.135110 10.556189 9.429338 4.074829 5.628188 39 H 13.405874 12.624001 11.579978 5.820238 3.487465 40 H 12.670352 11.240858 10.566443 4.851936 3.491698 41 H 10.208066 8.827102 8.122974 2.465344 5.649782 42 H 4.203924 2.493883 2.050624 4.786259 11.992701 43 H 3.978699 3.228594 2.077060 4.578716 11.843652 11 12 13 14 15 11 C 0.000000 12 C 2.087016 0.000000 13 C 3.463863 2.517191 0.000000 14 C 4.318038 3.259871 1.547124 0.000000 15 C 4.176000 3.769761 2.560668 1.565062 0.000000 16 C 4.338327 3.967271 3.593570 2.566634 1.398198 17 C 4.837176 4.969188 4.736402 3.837577 2.399239 18 C 5.237310 5.728553 5.118768 4.366407 2.801358 19 C 5.064810 5.562052 4.439695 3.856535 2.418351 20 C 4.526133 4.648942 3.161608 2.587143 1.395436 21 C 5.669447 4.642115 2.497278 1.475960 2.421446 22 C 6.832723 5.523204 3.578195 2.567433 3.604346 23 C 8.824478 7.183406 5.641658 4.728950 5.827626 24 C 9.025049 7.610478 5.689574 4.789523 5.745163 25 C 10.388224 9.035493 7.008390 6.158246 7.019215 26 C 11.496088 10.003030 8.126848 7.291817 8.227395 27 C 12.761907 11.325801 9.362207 8.551220 9.422731 28 C 13.026722 11.765845 9.621365 8.834937 9.575449 29 C 12.066703 10.962444 8.703267 7.931803 8.565780 30 C 10.723553 9.592365 7.362576 6.558727 7.235682 31 C 14.400233 13.173783 10.993590 10.229408 10.929144 32 H 1.081656 3.131160 4.451258 5.275524 4.928543 33 H 3.147516 1.080322 2.847450 3.368684 4.164373 34 H 4.482567 3.737048 3.830088 2.795790 2.180654 35 H 6.036568 6.693178 6.195398 5.450061 3.885449 36 H 5.947588 5.249477 2.898236 2.193789 2.666393 37 H 9.650981 7.901800 6.554058 5.674636 6.789054 38 H 11.468543 9.837429 8.169717 7.338039 8.366010 39 H 13.629695 12.110553 10.242819 9.438872 10.354595 40 H 12.457580 11.503436 9.155907 8.426387 8.938550 41 H 10.018455 9.049588 6.727152 5.947275 6.500399 42 H 3.741684 3.332429 1.088001 2.175879 2.830982 43 H 4.104099 2.768187 1.092928 2.151669 3.493239 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432292 1.396956 0.000000 19 C 2.788352 2.386546 1.380292 0.000000 20 C 2.397977 2.731009 2.379435 1.367046 0.000000 21 C 3.538753 4.670881 4.970125 4.256270 2.987470 22 C 4.474088 5.640642 6.059487 5.461049 4.277176 23 C 6.406511 7.590399 8.187891 7.756003 6.642622 24 C 6.516761 7.593172 7.958187 7.359218 6.285698 25 C 7.820188 8.805677 9.049598 8.391827 7.397697 26 C 8.938170 9.958824 10.296782 9.709586 8.708078 27 C 10.162832 11.119553 11.365847 10.735941 9.791766 28 C 10.402508 11.258022 11.332814 10.609687 9.746753 29 C 9.466057 10.258384 10.218032 9.422921 8.600825 30 C 8.141659 8.992374 9.020707 8.242473 7.350938 31 C 11.761753 12.568596 12.581717 11.840045 11.030067 32 H 4.993586 5.232184 5.484889 5.384533 5.083003 33 H 4.294481 5.440085 6.346703 6.231287 5.234798 34 H 1.083627 2.128331 3.397842 3.870399 3.399691 35 H 3.397185 2.141826 1.089610 2.175013 3.383790 36 H 3.942316 4.854864 4.842371 3.891671 2.682261 37 H 7.261546 8.449896 9.126613 8.767011 7.670342 38 H 8.980960 10.070166 10.547148 10.048155 9.003915 39 H 11.043015 12.023297 12.330349 11.743527 10.788764 40 H 9.884639 10.579404 10.398055 9.538979 8.807621 41 H 7.479407 8.262818 8.176910 7.324022 6.470190 42 H 4.064095 5.019990 5.104691 4.179196 2.923170 43 H 4.457272 5.693130 6.160544 5.490335 4.177252 21 22 23 24 25 21 C 0.000000 22 C 1.383357 0.000000 23 C 3.793103 2.425247 0.000000 24 C 3.529433 2.223607 1.401465 0.000000 25 C 4.806485 3.604280 2.552718 1.470886 0.000000 26 C 6.024484 4.729400 3.019219 2.507399 1.400911 27 C 7.222087 5.986121 4.403656 3.776163 2.420691 28 C 7.415504 6.329896 5.216179 4.264339 2.793676 29 C 6.470923 5.546503 4.968555 3.756082 2.421004 30 C 5.105209 4.162455 3.793238 2.477643 1.401490 31 C 8.795170 7.743835 6.620638 5.694063 4.223420 32 H 6.596848 7.811554 9.860949 10.016436 11.359900 33 H 4.653077 5.286828 6.634925 7.234934 8.680290 34 H 3.870792 4.582313 6.216995 6.558389 7.926361 35 H 6.000323 7.044897 9.116972 8.853705 9.881030 36 H 1.085239 2.090549 4.460753 3.870247 4.926470 37 H 4.839526 3.488167 1.081616 2.236922 2.941391 38 H 6.208289 4.845259 2.713954 2.746106 2.166660 39 H 8.157928 6.875737 5.058415 4.652874 3.404578 40 H 6.951786 6.188333 5.914198 4.624440 3.405338 41 H 4.473471 3.772142 4.066505 2.666911 2.148452 42 H 2.698328 3.902307 6.114145 5.921115 7.114800 43 H 2.777298 3.506318 5.242597 5.413062 6.726796 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.409617 1.400815 0.000000 29 C 2.790899 2.428203 1.401361 0.000000 30 C 2.416862 2.790223 2.409129 1.384779 0.000000 31 C 3.715869 2.449883 1.429746 2.451884 3.716387 32 H 12.499535 13.748857 13.964867 12.960948 11.632185 33 H 9.534102 10.885180 11.441386 10.748160 9.378809 34 H 8.928742 10.209041 10.589818 9.767251 8.423038 35 H 11.122978 12.144360 12.057412 10.926993 9.786383 36 H 6.253731 7.324744 7.312412 6.219798 4.921269 37 H 2.886706 4.219866 5.267767 5.305943 4.316642 38 H 1.084672 2.129407 3.385152 3.875449 3.407658 39 H 2.147719 1.084414 2.157600 3.410046 3.874622 40 H 3.875447 3.409960 2.157994 1.084564 2.147722 41 H 3.395669 3.874336 3.395832 2.146364 1.084182 42 H 8.319063 9.468500 9.576733 8.556305 7.269900 43 H 7.736883 8.986482 9.343024 8.531617 7.206847 31 32 33 34 35 31 C 0.000000 32 H 15.324349 0.000000 33 H 12.860094 4.163429 0.000000 34 H 11.975976 5.210860 3.838175 0.000000 35 H 13.261503 6.137513 7.332897 4.263013 0.000000 36 H 8.629342 6.780489 5.430339 4.510720 5.819221 37 H 6.599539 10.702966 7.247807 6.962198 10.039029 38 H 4.577383 12.502119 9.264762 8.841321 11.402658 39 H 2.671457 14.635952 11.604065 11.020681 13.109493 40 H 2.674182 13.301388 11.376252 10.286575 11.048367 41 H 4.595298 10.881241 8.947755 7.875482 8.930274 42 H 10.899470 4.583642 3.831276 4.534647 6.143680 43 H 10.717139 5.131545 2.762936 4.512503 7.244283 36 37 38 39 40 36 H 0.000000 37 H 5.539291 0.000000 38 H 6.609854 2.214832 0.000000 39 H 8.326467 4.662707 2.452115 0.000000 40 H 6.542855 6.331256 4.959960 4.304420 0.000000 41 H 4.110569 4.799837 4.301282 4.958746 2.479767 42 H 2.672085 7.090260 8.492236 10.402381 8.892770 43 H 3.318455 6.073995 7.698840 9.809345 9.061896 41 42 43 41 H 0.000000 42 H 6.528245 0.000000 43 H 6.691606 1.782959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168659 0.0585035 0.0554107 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5537936261 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.002769 -0.001548 0.000922 Rot= 1.000000 0.000026 -0.000008 -0.000102 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 3.77D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2834 2589. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702361 A.U. after 8 cycles NFock= 8 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 0.000011948 -0.000030974 -0.000015419 2 9 0.000004880 0.000009992 0.000017751 3 9 0.000026794 0.000023987 0.000021503 4 8 -0.000021078 -0.000038947 -0.000008562 5 1 0.000015186 -0.000001153 0.000014282 6 7 -0.000003583 -0.000013564 0.000030594 7 7 -0.000004222 0.000011247 -0.000000150 8 7 -0.000015926 0.000009188 0.000020403 9 7 -0.000005404 -0.000009132 -0.000010868 10 7 -0.000005269 0.000002442 0.000008009 11 6 -0.000000572 -0.000001312 0.000008967 12 6 0.000007775 -0.000015717 -0.000049604 13 6 0.000021717 -0.000002800 -0.000012392 14 6 0.000033817 0.000041757 -0.000026103 15 6 -0.000010259 -0.000004978 0.000001297 16 6 -0.000010009 -0.000003822 -0.000005063 17 6 -0.000006886 -0.000034428 -0.000016049 18 6 -0.000006264 0.000025270 0.000005641 19 6 0.000023533 -0.000002055 0.000010255 20 6 -0.000056485 -0.000012029 -0.000039550 21 6 -0.000019010 0.000005960 0.000036720 22 6 -0.000003953 0.000036041 0.000001507 23 6 -0.000006439 0.000011189 0.000022750 24 6 0.000013359 -0.000010730 -0.000025242 25 6 0.000001458 -0.000015296 0.000008848 26 6 -0.000003916 -0.000001915 0.000011672 27 6 0.000005368 -0.000020373 -0.000006153 28 6 -0.000009324 0.000014433 0.000020487 29 6 0.000005179 0.000000973 -0.000019963 30 6 -0.000001345 0.000027876 0.000017785 31 6 0.000018139 -0.000008431 -0.000022681 32 1 -0.000003753 0.000000858 0.000005714 33 1 0.000000225 0.000004575 -0.000004147 34 1 0.000010590 0.000004361 0.000005096 35 1 0.000002417 -0.000004043 -0.000001526 36 1 0.000000400 -0.000006011 -0.000007922 37 1 0.000003741 0.000005167 -0.000000620 38 1 -0.000000934 0.000005416 0.000003338 39 1 0.000002387 0.000001141 -0.000002130 40 1 0.000001280 -0.000000185 -0.000000912 41 1 0.000000057 -0.000003459 0.000002459 42 1 -0.000005751 -0.000004811 0.000002007 43 1 -0.000009870 0.000004293 -0.000002031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056485 RMS 0.000015968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042756 RMS 0.000008272 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= -9.14D-08 DEPred=-6.89D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 6.30D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00089 0.00272 0.00658 0.00924 0.01196 Eigenvalues --- 0.01263 0.01506 0.01571 0.01723 0.01787 Eigenvalues --- 0.01801 0.01852 0.02005 0.02035 0.02074 Eigenvalues --- 0.02074 0.02085 0.02138 0.02143 0.02153 Eigenvalues --- 0.02179 0.02181 0.02195 0.02209 0.02215 Eigenvalues --- 0.02266 0.02298 0.02310 0.02370 0.02464 Eigenvalues --- 0.02478 0.02528 0.02570 0.03526 0.04521 Eigenvalues --- 0.05512 0.06216 0.06754 0.07033 0.07538 Eigenvalues --- 0.08075 0.08402 0.09463 0.12495 0.13117 Eigenvalues --- 0.15781 0.15884 0.15977 0.15994 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16080 0.16375 Eigenvalues --- 0.16464 0.17546 0.20250 0.22035 0.22305 Eigenvalues --- 0.22949 0.23351 0.23483 0.23586 0.23763 Eigenvalues --- 0.23915 0.23970 0.24762 0.24909 0.24967 Eigenvalues --- 0.25005 0.25045 0.25395 0.25868 0.26287 Eigenvalues --- 0.27827 0.28409 0.31109 0.32681 0.34371 Eigenvalues --- 0.34583 0.34671 0.34957 0.35163 0.35324 Eigenvalues --- 0.35369 0.35405 0.35450 0.35528 0.35736 Eigenvalues --- 0.35812 0.35872 0.36496 0.36697 0.38782 Eigenvalues --- 0.40149 0.41149 0.41728 0.42463 0.42591 Eigenvalues --- 0.43657 0.44563 0.44956 0.45540 0.46448 Eigenvalues --- 0.46696 0.46832 0.46902 0.48113 0.49133 Eigenvalues --- 0.49309 0.50475 0.51737 0.52342 0.53592 Eigenvalues --- 0.54049 0.54540 0.55419 0.57116 0.60081 Eigenvalues --- 0.63269 0.68658 1.27376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.05133458D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.74237 -0.12320 -1.31462 0.69544 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00190615 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000214 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 3.34527 0.00003 -0.00004 0.00006 0.00002 3.34529 R2 3.18735 0.00001 0.00013 -0.00004 0.00008 3.18743 R3 2.54079 -0.00002 -0.00003 -0.00000 -0.00003 2.54075 R4 2.58567 0.00004 -0.00007 0.00008 0.00001 2.58568 R5 1.82616 -0.00002 0.00004 -0.00003 0.00001 1.82617 R6 2.65907 0.00004 -0.00014 0.00008 -0.00006 2.65901 R7 2.56715 0.00001 -0.00004 0.00003 -0.00001 2.56714 R8 2.49324 -0.00004 -0.00002 -0.00003 -0.00004 2.49320 R9 2.55182 -0.00001 -0.00001 0.00000 -0.00001 2.55181 R10 2.49406 -0.00000 0.00002 -0.00002 0.00000 2.49406 R11 2.54429 0.00002 0.00002 0.00001 0.00003 2.54432 R12 2.72116 -0.00002 -0.00001 -0.00003 -0.00003 2.72113 R13 2.53241 -0.00001 -0.00003 -0.00001 -0.00004 2.53237 R14 2.53096 -0.00000 0.00004 -0.00002 0.00001 2.53098 R15 2.19574 0.00001 -0.00001 0.00001 -0.00000 2.19574 R16 2.04403 -0.00001 0.00000 -0.00000 -0.00000 2.04403 R17 2.04151 -0.00001 -0.00000 0.00000 0.00000 2.04151 R18 2.92364 -0.00001 -0.00004 -0.00004 -0.00007 2.92357 R19 2.05602 -0.00001 -0.00002 0.00001 -0.00001 2.05601 R20 2.06534 -0.00001 0.00001 -0.00001 -0.00000 2.06533 R21 2.95754 0.00001 0.00025 -0.00008 0.00017 2.95771 R22 2.78916 0.00002 -0.00003 0.00004 0.00001 2.78917 R23 2.64221 -0.00001 0.00002 -0.00000 0.00002 2.64223 R24 2.63699 0.00001 -0.00002 0.00001 -0.00001 2.63698 R25 2.62049 -0.00000 -0.00002 0.00000 -0.00001 2.62048 R26 2.04776 -0.00001 0.00000 -0.00001 -0.00001 2.04775 R27 2.63986 0.00002 0.00003 -0.00000 0.00003 2.63990 R28 2.60837 0.00000 -0.00008 0.00004 -0.00004 2.60834 R29 2.05906 -0.00000 -0.00001 0.00000 -0.00000 2.05906 R30 2.58334 -0.00002 -0.00000 -0.00001 -0.00001 2.58333 R31 2.61417 -0.00001 0.00007 -0.00003 0.00004 2.61420 R32 2.05080 -0.00001 -0.00001 -0.00000 -0.00001 2.05079 R33 2.64839 -0.00001 -0.00006 0.00001 -0.00004 2.64834 R34 2.04396 -0.00001 -0.00001 0.00000 -0.00001 2.04395 R35 2.77957 0.00002 0.00004 -0.00001 0.00003 2.77960 R36 2.64734 0.00001 0.00001 -0.00001 0.00000 2.64734 R37 2.64843 0.00002 0.00002 0.00000 0.00002 2.64845 R38 2.61820 -0.00001 -0.00003 0.00001 -0.00002 2.61818 R39 2.04973 -0.00001 -0.00000 -0.00000 -0.00001 2.04972 R40 2.64716 0.00001 0.00001 0.00001 0.00001 2.64717 R41 2.04925 -0.00000 0.00001 -0.00001 0.00000 2.04925 R42 2.64819 0.00001 -0.00001 0.00001 -0.00000 2.64819 R43 2.70183 -0.00002 -0.00000 -0.00001 -0.00002 2.70181 R44 2.61685 -0.00002 -0.00001 -0.00001 -0.00002 2.61684 R45 2.04953 -0.00000 0.00001 -0.00000 0.00001 2.04953 R46 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04880 A1 1.55459 -0.00001 0.00002 -0.00003 -0.00001 1.55457 A2 1.90423 0.00001 0.00003 -0.00000 0.00003 1.90426 A3 1.78713 -0.00000 0.00001 -0.00000 0.00000 1.78713 A4 1.78531 -0.00001 0.00000 -0.00003 -0.00003 1.78528 A5 1.91598 -0.00000 -0.00001 0.00003 0.00001 1.91599 A6 2.11165 -0.00002 -0.00000 -0.00004 -0.00004 2.11161 A7 2.25472 0.00002 0.00001 0.00001 0.00003 2.25475 A8 1.95780 0.00000 0.00002 -0.00002 0.00001 1.95780 A9 2.01094 0.00001 0.00000 0.00002 0.00002 2.01096 A10 2.15115 -0.00000 0.00001 0.00000 0.00001 2.15116 A11 2.12107 -0.00001 -0.00001 -0.00002 -0.00003 2.12104 A12 1.92540 0.00000 0.00000 -0.00001 -0.00001 1.92539 A13 2.21648 -0.00000 -0.00006 0.00003 -0.00003 2.21644 A14 2.14131 -0.00000 0.00006 -0.00002 0.00004 2.14135 A15 1.95638 -0.00000 0.00002 -0.00004 -0.00002 1.95636 A16 1.87809 0.00000 0.00003 0.00001 0.00003 1.87812 A17 1.90961 0.00001 -0.00002 0.00002 0.00000 1.90961 A18 1.92166 -0.00000 -0.00002 0.00001 -0.00001 1.92165 A19 1.88389 -0.00000 -0.00004 0.00000 -0.00004 1.88385 A20 1.91419 0.00000 0.00003 0.00000 0.00004 1.91422 A21 1.83776 -0.00000 0.00006 -0.00006 -0.00000 1.83775 A22 1.95297 0.00001 -0.00006 0.00008 0.00002 1.95298 A23 1.95758 -0.00001 0.00013 -0.00005 0.00008 1.95766 A24 1.93257 0.00000 0.00005 0.00002 0.00006 1.93264 A25 1.94382 0.00001 0.00023 -0.00003 0.00020 1.94401 A26 1.84152 -0.00000 -0.00039 0.00005 -0.00034 1.84119 A27 2.09307 -0.00000 -0.00012 0.00008 -0.00003 2.09303 A28 2.12445 0.00000 0.00003 -0.00004 -0.00001 2.12444 A29 2.06417 -0.00000 0.00009 -0.00005 0.00004 2.06422 A30 2.07649 -0.00000 -0.00004 0.00001 -0.00003 2.07646 A31 2.13720 -0.00001 0.00005 -0.00003 0.00001 2.13722 A32 2.06767 0.00001 -0.00002 0.00003 0.00001 2.06768 A33 2.06551 0.00000 0.00002 0.00001 0.00003 2.06554 A34 2.09033 0.00000 -0.00003 0.00001 -0.00003 2.09030 A35 2.12581 -0.00000 0.00001 -0.00000 0.00000 2.12582 A36 2.06786 0.00000 -0.00005 0.00005 -0.00000 2.06786 A37 2.06675 -0.00000 0.00006 -0.00005 0.00001 2.06676 A38 2.14674 0.00000 -0.00002 0.00001 -0.00001 2.14674 A39 2.09463 -0.00001 0.00013 -0.00011 0.00003 2.09466 A40 2.05400 -0.00000 0.00011 -0.00008 0.00002 2.05402 A41 2.09586 -0.00001 0.00003 -0.00004 -0.00000 2.09586 A42 2.13258 0.00001 -0.00014 0.00011 -0.00003 2.13255 A43 2.22952 -0.00002 0.00001 -0.00002 -0.00001 2.22951 A44 2.04278 0.00000 -0.00001 -0.00002 -0.00003 2.04275 A45 2.01082 0.00001 -0.00001 0.00004 0.00003 2.01085 A46 1.96709 0.00000 -0.00001 0.00002 0.00001 1.96710 A47 2.19023 -0.00001 0.00000 -0.00002 -0.00002 2.19021 A48 2.12462 0.00001 0.00001 -0.00000 0.00000 2.12462 A49 1.94788 0.00000 -0.00005 0.00003 -0.00002 1.94786 A50 2.09986 0.00000 -0.00003 -0.00001 -0.00005 2.09982 A51 2.23541 -0.00000 0.00009 -0.00002 0.00007 2.23548 A52 1.99738 0.00001 0.00002 0.00000 0.00002 1.99739 A53 2.09697 0.00000 -0.00006 0.00001 -0.00006 2.09691 A54 2.18879 -0.00001 0.00005 -0.00001 0.00004 2.18883 A55 2.12276 0.00000 0.00005 0.00000 0.00005 2.12282 A56 2.08034 -0.00000 -0.00001 -0.00001 -0.00002 2.08032 A57 2.08008 -0.00000 -0.00005 0.00001 -0.00003 2.08005 A58 2.10533 0.00000 0.00003 -0.00001 0.00002 2.10535 A59 2.10806 0.00000 0.00000 0.00001 0.00002 2.10808 A60 2.06978 -0.00000 -0.00003 -0.00000 -0.00004 2.06974 A61 2.08951 -0.00000 0.00001 0.00000 0.00001 2.08953 A62 2.10006 -0.00000 0.00001 -0.00001 0.00000 2.10006 A63 2.09361 0.00000 -0.00002 0.00001 -0.00001 2.09360 A64 2.09646 0.00000 -0.00003 0.00001 -0.00003 2.09643 A65 2.09228 -0.00000 0.00001 -0.00001 0.00001 2.09229 A66 2.09444 0.00000 0.00002 0.00000 0.00002 2.09446 A67 2.08902 -0.00000 0.00003 -0.00001 0.00002 2.08904 A68 2.09325 0.00000 -0.00002 0.00001 -0.00002 2.09323 A69 2.10092 -0.00000 -0.00000 0.00000 -0.00000 2.10092 A70 2.10595 0.00000 0.00001 0.00000 0.00001 2.10596 A71 2.07804 -0.00000 -0.00002 -0.00000 -0.00002 2.07802 A72 2.09920 0.00000 0.00001 0.00000 0.00001 2.09920 A73 3.14114 -0.00000 0.00002 -0.00002 -0.00000 3.14114 A74 3.14152 -0.00001 0.00006 -0.00016 -0.00011 3.14141 D1 -0.00530 0.00000 0.00002 0.00006 0.00008 -0.00522 D2 3.08313 -0.00000 -0.00001 -0.00000 -0.00001 3.08312 D3 -0.00012 -0.00000 0.00005 -0.00007 -0.00002 -0.00014 D4 3.13389 0.00000 0.00028 -0.00001 0.00027 3.13416 D5 -2.86599 -0.00001 -0.00022 -0.00018 -0.00040 -2.86639 D6 -0.76536 -0.00000 -0.00016 -0.00016 -0.00032 -0.76568 D7 1.30031 -0.00001 -0.00061 -0.00007 -0.00068 1.29963 D8 0.00251 0.00000 0.00010 -0.00011 -0.00001 0.00251 D9 3.13682 0.00000 0.00000 -0.00000 0.00000 3.13682 D10 -0.00536 -0.00000 -0.00006 0.00006 -0.00000 -0.00536 D11 3.13694 0.00000 -0.00005 0.00004 -0.00001 3.13693 D12 -0.00462 -0.00000 0.00005 -0.00007 -0.00002 -0.00463 D13 -3.10629 -0.00000 0.00002 -0.00010 -0.00007 -3.10636 D14 0.00128 0.00000 -0.00010 0.00011 0.00001 0.00130 D15 -3.13315 -0.00000 0.00000 0.00000 0.00000 -3.13315 D16 0.00663 0.00000 0.00001 0.00000 0.00001 0.00664 D17 -3.13564 0.00000 -0.00001 0.00003 0.00002 -3.13562 D18 3.10407 0.00000 0.00004 0.00003 0.00007 3.10414 D19 -0.03820 0.00000 0.00002 0.00006 0.00008 -0.03812 D20 1.78221 0.00000 -0.00004 0.00002 -0.00002 1.78219 D21 -0.33308 0.00000 -0.00005 0.00003 -0.00002 -0.33310 D22 -2.41178 -0.00000 -0.00009 0.00001 -0.00008 -2.41187 D23 -1.31091 -0.00000 -0.00007 -0.00002 -0.00009 -1.31100 D24 2.85699 0.00000 -0.00008 -0.00001 -0.00009 2.85690 D25 0.77828 -0.00000 -0.00012 -0.00003 -0.00015 0.77813 D26 0.00945 -0.00000 -0.00009 -0.00004 -0.00012 0.00933 D27 -3.08126 0.00000 -0.00006 0.00003 -0.00003 -3.08129 D28 -0.00972 -0.00000 0.00013 -0.00002 0.00011 -0.00961 D29 -3.14110 -0.00000 0.00000 0.00001 0.00001 -3.14109 D30 1.14603 0.00001 -0.00005 0.00011 0.00006 1.14609 D31 -0.96797 0.00000 -0.00004 0.00005 0.00001 -0.96797 D32 -3.01132 -0.00000 0.00027 -0.00001 0.00026 -3.01105 D33 -3.04715 0.00001 -0.00002 0.00010 0.00008 -3.04707 D34 1.12202 0.00000 -0.00000 0.00003 0.00003 1.12205 D35 -0.92132 -0.00000 0.00031 -0.00002 0.00028 -0.92103 D36 -0.95813 0.00000 -0.00002 0.00011 0.00009 -0.95804 D37 -3.07214 -0.00000 -0.00000 0.00005 0.00004 -3.07210 D38 1.16770 -0.00000 0.00031 -0.00001 0.00030 1.16800 D39 -0.04588 -0.00000 0.00017 -0.00001 0.00016 -0.04572 D40 -3.12781 -0.00000 0.00010 0.00018 0.00027 -3.12753 D41 1.99852 -0.00000 0.00023 -0.00002 0.00021 1.99873 D42 -1.08341 -0.00000 0.00016 0.00016 0.00032 -1.08309 D43 -2.17937 0.00001 0.00030 -0.00002 0.00027 -2.17909 D44 1.02189 0.00001 0.00022 0.00016 0.00039 1.02228 D45 0.09374 0.00000 -0.00064 0.00024 -0.00040 0.09334 D46 -3.03540 0.00000 -0.00030 0.00015 -0.00015 -3.03555 D47 -1.96100 0.00001 -0.00095 0.00037 -0.00058 -1.96158 D48 1.19305 0.00001 -0.00061 0.00028 -0.00033 1.19272 D49 2.22426 0.00000 -0.00089 0.00034 -0.00056 2.22370 D50 -0.90488 0.00000 -0.00055 0.00025 -0.00031 -0.90519 D51 -3.10708 0.00000 0.00010 0.00008 0.00018 -3.10690 D52 -0.03134 0.00000 -0.00015 0.00012 -0.00003 -0.03136 D53 -0.02311 0.00000 0.00017 -0.00010 0.00007 -0.02304 D54 3.05263 -0.00000 -0.00008 -0.00006 -0.00014 3.05249 D55 0.05963 -0.00000 -0.00015 0.00008 -0.00007 0.05956 D56 -3.12339 -0.00001 -0.00008 -0.00022 -0.00030 -3.12369 D57 -3.02325 0.00000 -0.00021 0.00026 0.00005 -3.02320 D58 0.07692 -0.00000 -0.00015 -0.00004 -0.00019 0.07673 D59 3.13951 0.00000 0.00006 -0.00002 0.00004 3.13955 D60 -0.06156 0.00000 -0.00012 0.00014 0.00002 -0.06153 D61 0.06112 0.00001 0.00030 -0.00006 0.00024 0.06137 D62 -3.13994 0.00000 0.00012 0.00010 0.00022 -3.13972 D63 -3.10797 -0.00000 -0.00016 0.00014 -0.00002 -3.10799 D64 0.09668 -0.00000 0.00003 -0.00003 -0.00000 0.09668 D65 0.09392 -0.00000 0.00002 -0.00002 -0.00000 0.09392 D66 -2.98462 -0.00000 0.00021 -0.00019 0.00002 -2.98460 D67 -0.04012 -0.00000 0.00001 -0.00013 -0.00011 -0.04024 D68 3.03534 -0.00000 -0.00018 0.00005 -0.00013 3.03521 D69 3.05430 -0.00000 0.00012 -0.00015 -0.00003 3.05427 D70 -0.04489 0.00001 0.00006 0.00016 0.00021 -0.04468 D71 0.08434 0.00000 0.00072 -0.00007 0.00065 0.08499 D72 -3.11492 0.00000 0.00069 -0.00014 0.00055 -3.11437 D73 -3.06952 0.00001 0.00039 0.00002 0.00040 -3.06911 D74 0.01441 0.00000 0.00036 -0.00006 0.00030 0.01472 D75 0.00560 0.00000 -0.00012 0.00007 -0.00005 0.00555 D76 3.13635 0.00000 0.00002 0.00004 0.00006 3.13641 D77 -3.12767 -0.00000 -0.00036 -0.00000 -0.00036 -3.12804 D78 0.00308 -0.00000 -0.00023 -0.00003 -0.00025 0.00282 D79 -3.07690 -0.00001 -0.00267 -0.00016 -0.00283 -3.07973 D80 0.06483 -0.00001 -0.00259 -0.00015 -0.00275 0.06209 D81 0.07611 -0.00001 -0.00281 -0.00013 -0.00295 0.07316 D82 -3.06535 -0.00001 -0.00273 -0.00013 -0.00286 -3.06821 D83 -3.13874 0.00000 -0.00001 -0.00000 -0.00001 -3.13874 D84 0.00849 -0.00000 -0.00021 -0.00002 -0.00022 0.00826 D85 0.00272 -0.00000 -0.00009 -0.00001 -0.00009 0.00263 D86 -3.13324 -0.00000 -0.00029 -0.00002 -0.00031 -3.13355 D87 3.13904 0.00000 0.00000 0.00001 0.00001 3.13904 D88 -0.00138 -0.00000 -0.00001 0.00000 -0.00001 -0.00139 D89 -0.00242 0.00000 0.00008 0.00001 0.00009 -0.00233 D90 3.14034 0.00000 0.00006 0.00001 0.00007 3.14042 D91 -0.00100 -0.00000 0.00004 -0.00000 0.00004 -0.00097 D92 -3.14072 -0.00000 -0.00003 -0.00001 -0.00004 -3.14076 D93 3.13508 0.00000 0.00024 0.00001 0.00025 3.13533 D94 -0.00464 0.00000 0.00016 0.00001 0.00017 -0.00447 D95 -0.00105 0.00000 0.00002 0.00001 0.00003 -0.00102 D96 3.14126 0.00000 -0.00002 0.00001 -0.00001 3.14125 D97 3.13868 0.00000 0.00009 0.00002 0.00011 3.13879 D98 -0.00220 0.00000 0.00005 0.00001 0.00007 -0.00213 D99 0.00134 -0.00000 -0.00002 -0.00001 -0.00003 0.00131 D100 -3.14103 0.00000 -0.00001 -0.00000 -0.00001 -3.14104 D101 -3.14097 -0.00000 0.00001 -0.00000 0.00001 -3.14096 D102 -0.00015 -0.00000 0.00002 0.00000 0.00002 -0.00012 D103 0.00041 -0.00000 -0.00002 -0.00000 -0.00003 0.00039 D104 3.14081 0.00000 -0.00001 -0.00000 -0.00001 3.14081 D105 -3.14040 -0.00000 -0.00004 -0.00001 -0.00005 -3.14045 D106 -0.00000 -0.00000 -0.00002 -0.00001 -0.00003 -0.00003 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.011682 0.000006 NO RMS Displacement 0.001906 0.000004 NO Predicted change in Energy=-5.025875D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.195276 5.351023 7.722488 2 9 0 -0.352488 7.414022 1.491476 3 9 0 2.971960 10.153241 4.811670 4 8 0 2.745497 5.923429 5.048067 5 1 0 1.799171 5.735859 4.991961 6 7 0 5.144833 6.095869 1.609656 7 7 0 4.903991 8.154483 2.514817 8 7 0 4.750836 7.199573 3.457245 9 7 0 1.892337 7.721205 8.747899 10 7 0 -0.117501 9.161348 15.934710 11 6 0 5.138583 7.442228 1.428752 12 6 0 4.892583 5.982281 2.899669 13 6 0 4.430152 7.545399 4.817776 14 6 0 2.934614 7.314735 5.139698 15 6 0 2.024510 8.095057 4.133465 16 6 0 1.200539 7.392406 3.248962 17 6 0 0.433491 8.102420 2.337673 18 6 0 0.407008 9.499109 2.327980 19 6 0 1.253970 10.179385 3.179467 20 6 0 2.059214 9.486935 4.040219 21 6 0 2.584676 7.837548 6.474868 22 6 0 2.216575 7.116671 7.596727 23 6 0 1.753265 5.499246 9.343497 24 6 0 1.639435 6.842510 9.726548 25 6 0 1.264885 7.317654 11.067259 26 6 0 1.065026 6.429601 12.132139 27 6 0 0.709258 6.899650 13.385949 28 6 0 0.548801 8.275930 13.591885 29 6 0 0.748604 9.173190 12.534144 30 6 0 1.103669 8.692740 11.284870 31 6 0 0.181319 8.764664 14.884263 32 1 0 5.318072 7.912886 0.471549 33 1 0 4.804677 5.066949 3.466710 34 1 0 1.182182 6.309754 3.206914 35 1 0 -0.322950 9.999483 1.692345 36 1 0 2.603765 8.914976 6.603391 37 1 0 1.588311 4.617070 9.947189 38 1 0 1.190068 5.360962 11.994733 39 1 0 0.556532 6.207877 14.206973 40 1 0 0.624072 10.238198 12.697042 41 1 0 1.259886 9.378398 10.459694 42 1 0 4.685996 8.593269 4.960071 43 1 0 5.020301 6.926761 5.498586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.040780 0.000000 3 F 5.668986 5.438654 0.000000 4 O 2.789789 4.946586 4.242461 0.000000 5 H 2.785817 4.438385 4.573970 0.966366 0.000000 6 N 6.827987 5.654381 5.606830 4.196333 4.771063 7 N 6.505103 5.406115 3.606010 4.006750 4.650364 8 N 5.304746 5.473039 3.704460 2.860182 3.634576 9 N 2.600192 7.601925 4.751240 4.201028 4.249394 10 N 9.343880 14.550442 11.586658 11.713235 11.625462 11 C 7.255847 5.491502 4.846440 4.597069 5.172990 12 C 5.561793 5.616374 4.974078 3.037936 3.742673 13 C 4.271687 5.827106 2.987842 2.349868 3.197942 14 C 3.327700 4.911662 2.857642 1.407086 1.950360 15 C 4.521058 3.618568 2.365110 2.464201 2.520636 16 C 5.016890 2.345446 3.633483 2.789546 2.478014 17 C 6.298437 1.344509 4.095162 4.176076 3.809322 18 C 7.035996 2.371531 3.629818 5.064868 4.816322 19 C 6.696132 3.616249 2.369865 4.881545 4.829835 20 C 5.539258 4.075459 1.368285 3.766339 3.878660 21 C 2.809092 5.800044 2.877265 2.392797 2.689448 22 C 1.770249 6.630429 4.189023 2.863434 2.977528 23 C 1.686717 8.351934 6.609262 4.428903 4.358207 24 C 2.559247 8.491807 6.073927 4.894514 4.864823 25 C 3.990082 9.711889 7.077220 6.353483 6.300538 26 C 4.678228 10.779710 8.431558 7.298238 7.211269 27 C 6.056507 11.952839 9.445842 8.638261 8.544083 28 C 6.761344 12.164502 9.299901 9.129981 9.053954 29 C 6.312991 11.235995 8.095704 8.401779 8.354847 30 C 5.004922 9.983290 6.893903 7.018718 6.987673 31 C 8.185352 13.471300 10.543859 10.554544 10.471330 32 H 8.300068 5.783111 5.418495 5.614320 6.128314 33 H 5.000132 6.000554 5.571188 2.733947 3.436116 34 H 4.726090 2.552910 4.533315 2.446026 1.973935 35 H 8.019493 2.593420 4.539853 6.106591 5.793906 36 H 3.757792 6.092944 2.208876 3.374681 3.653883 37 H 2.419997 9.115301 7.677058 5.200678 5.084332 38 H 4.388920 10.812629 8.816886 7.140862 7.039203 39 H 6.743013 12.804881 10.472436 9.421149 9.310393 40 H 7.148381 11.597170 8.227933 9.034628 9.001121 41 H 4.958528 9.321344 5.952458 6.590111 6.592043 42 H 4.934247 6.229614 2.322381 3.301714 4.061965 43 H 3.925489 6.720209 3.883005 2.526731 3.471396 6 7 8 9 10 6 N 0.000000 7 N 2.261684 0.000000 8 N 2.187917 1.350362 0.000000 9 N 8.010927 6.936072 6.036070 0.000000 10 N 15.565876 14.363937 13.536484 7.600245 0.000000 11 C 1.358473 1.319802 2.079425 8.011607 15.524323 12 C 1.319343 2.206060 1.346397 6.799053 14.322001 13 C 3.592205 2.428811 1.439958 4.681589 12.119351 14 C 4.339574 3.387274 2.478422 3.777654 11.369154 15 C 4.483612 3.303780 2.948223 4.631439 12.041369 16 C 4.463832 3.851661 3.561626 5.552026 12.876124 17 C 5.172330 4.474311 4.550609 6.585176 13.649335 18 C 5.877501 4.697423 5.043010 6.825137 13.621024 19 C 5.854761 4.226658 4.602664 6.120261 12.869093 20 C 5.189221 3.492139 3.580043 5.030695 12.096404 21 C 5.766987 4.600182 3.768994 2.378978 9.926873 22 C 6.742533 5.841666 4.854345 1.340070 8.896661 23 C 8.465872 7.975476 6.820888 2.304600 7.768838 24 C 8.872948 8.024192 7.008029 1.339335 6.856028 25 C 10.295290 9.332075 8.371267 2.436387 5.385377 26 C 11.290653 10.497893 9.456841 3.715612 4.829116 27 C 12.609578 11.719722 10.723967 4.856556 3.506422 28 C 13.017295 11.903102 11.023909 5.057372 2.591670 29 C 12.171326 10.894582 10.114501 4.213317 3.509149 30 C 10.802060 9.573191 8.763737 2.828799 4.830307 31 C 14.421308 13.254401 12.405916 6.455336 1.161934 32 H 2.151012 2.098756 3.121690 8.959373 16.438171 33 H 2.150124 3.232465 2.133325 6.589214 14.015811 34 H 4.277801 4.211162 3.686426 5.761859 13.107919 35 H 6.718757 5.603695 6.057860 7.738145 14.268484 36 H 6.272303 4.752455 4.177410 2.555412 9.723143 37 H 9.184233 8.873960 7.667481 3.341613 7.707831 38 H 11.136879 10.557736 9.431239 4.075029 5.628151 39 H 13.407366 12.625220 11.581551 5.820312 3.487461 40 H 12.669897 11.239985 10.565854 4.851751 3.491709 41 H 10.207398 8.826015 8.122088 2.465061 5.649788 42 H 4.203905 2.493856 2.050628 4.786717 11.993290 43 H 3.978651 3.228576 2.077044 4.579665 11.844960 11 12 13 14 15 11 C 0.000000 12 C 2.086997 0.000000 13 C 3.463813 2.517204 0.000000 14 C 4.317969 3.259878 1.547085 0.000000 15 C 4.176016 3.769869 2.560765 1.565151 0.000000 16 C 4.338645 3.967575 3.593742 2.566697 1.398211 17 C 4.837343 4.969339 4.736505 3.837631 2.399222 18 C 5.237096 5.728463 5.118764 4.366468 2.801331 19 C 5.064312 5.561787 4.439602 3.856591 2.418320 20 C 4.525826 4.648810 3.161566 2.587206 1.395429 21 C 5.669392 4.642252 2.497416 1.475964 2.421212 22 C 6.832864 5.523605 3.578589 2.567450 3.603930 23 C 8.824893 7.184119 5.642217 4.729007 5.827198 24 C 9.025359 7.611126 5.690184 4.789538 5.744539 25 C 10.388545 9.036201 7.009052 6.158244 7.018467 26 C 11.497033 10.004439 8.128283 7.291986 8.226369 27 C 12.762752 11.327128 9.363526 8.551324 9.421642 28 C 13.027008 11.766595 9.622034 8.834900 9.574556 29 C 12.066395 10.962554 8.703209 7.931603 8.565145 30 C 10.723216 9.592396 7.362417 6.558536 7.235176 31 C 14.400489 13.174527 10.994242 10.229344 10.928192 32 H 1.081653 3.131141 4.451195 5.275441 4.928526 33 H 3.147494 1.080322 2.847518 3.368762 4.164532 34 H 4.483020 3.737473 3.830274 2.795829 2.180670 35 H 6.036338 6.693080 6.195387 5.450124 3.885418 36 H 5.947367 5.249471 2.898250 2.193771 2.666146 37 H 9.651410 7.902503 6.554544 5.674671 6.788670 38 H 11.470065 9.839454 8.171819 7.338404 8.364873 39 H 13.630911 12.112282 10.244556 9.439062 10.353356 40 H 12.456830 11.503110 9.155340 8.426072 8.938072 41 H 10.017532 9.048982 6.726196 5.946913 6.500214 42 H 3.741649 3.332445 1.087996 2.175834 2.831077 43 H 4.104052 2.768163 1.092928 2.151607 3.493312 16 17 18 19 20 16 C 0.000000 17 C 1.386698 0.000000 18 C 2.432303 1.396974 0.000000 19 C 2.788358 2.386543 1.380272 0.000000 20 C 2.398012 2.731029 2.379432 1.367041 0.000000 21 C 3.538426 4.670561 4.969880 4.256131 2.987324 22 C 4.473412 5.639924 6.058898 5.460679 4.276875 23 C 6.405694 7.589460 8.187112 7.755531 6.642290 24 C 6.515683 7.591913 7.957085 7.358504 6.285183 25 C 7.818918 8.804132 9.048187 8.390881 7.397028 26 C 8.936229 9.956341 10.294484 9.708085 8.707173 27 C 10.160839 11.116973 11.363415 10.734320 9.790765 28 C 10.401030 11.256140 11.331011 10.608433 9.745881 29 C 9.465201 10.257381 10.217079 9.422197 8.600168 30 C 8.141011 8.991660 9.020058 8.241982 7.350427 31 C 11.760193 12.566586 12.579769 11.838677 11.029118 32 H 4.993897 5.232349 5.484614 5.383936 5.082637 33 H 4.294761 5.440227 6.346671 6.231134 5.234764 34 H 1.083624 2.128326 3.397854 3.870395 3.399715 35 H 3.397194 2.141844 1.089608 2.174989 3.383774 36 H 3.942011 4.854553 4.842116 3.891521 2.682074 37 H 7.260791 8.449024 9.125904 8.766595 7.670047 38 H 8.978607 10.067115 10.544361 10.046402 9.002963 39 H 11.040646 12.020180 12.327410 11.741601 10.787639 40 H 9.884182 10.578960 10.397635 9.538577 8.807077 41 H 7.479461 8.263067 8.177209 7.324160 6.469958 42 H 4.064280 5.020129 5.104722 4.179128 2.923140 43 H 4.457377 5.693186 6.160535 5.490275 4.177243 21 22 23 24 25 21 C 0.000000 22 C 1.383376 0.000000 23 C 3.793143 2.425268 0.000000 24 C 3.529447 2.223599 1.401443 0.000000 25 C 4.806473 3.604261 2.552739 1.470903 0.000000 26 C 6.024647 4.729492 3.019231 2.507451 1.400912 27 C 7.222179 5.986166 4.403691 3.776203 2.420696 28 C 7.415449 6.329871 5.216273 4.264388 2.793708 29 C 6.470697 5.546377 4.968645 3.756095 2.421015 30 C 5.104983 4.162326 3.793324 2.477653 1.401502 31 C 8.795089 7.743793 6.620729 5.694103 4.223444 32 H 6.596740 7.811620 9.861287 10.016640 11.360092 33 H 4.653347 5.287406 6.635858 7.235809 8.681252 34 H 3.870487 4.581652 6.216165 6.557326 7.925132 35 H 6.000065 7.044255 9.116081 8.852449 9.879395 36 H 1.085234 2.090582 4.460801 3.870291 4.926474 37 H 4.839548 3.488178 1.081613 2.236935 2.941482 38 H 6.208648 4.845481 2.713920 2.746194 2.166668 39 H 8.158103 6.875828 5.058431 4.652919 3.404582 40 H 6.951441 6.188151 5.914305 4.624446 3.405350 41 H 4.473044 3.771902 4.066588 2.666888 2.148447 42 H 2.698382 3.902606 6.114598 5.921654 7.115401 43 H 2.777576 3.507013 5.243535 5.414149 6.728006 26 27 28 29 30 26 C 0.000000 27 C 1.385480 0.000000 28 C 2.409622 1.400822 0.000000 29 C 2.790881 2.428189 1.401361 0.000000 30 C 2.416849 2.790208 2.409134 1.384771 0.000000 31 C 3.715864 2.449886 1.429736 2.451890 3.716387 32 H 12.500316 13.749528 13.964991 12.960502 11.631736 33 H 9.535799 10.886805 11.442429 10.748549 9.379096 34 H 8.926798 10.207074 10.588420 9.766498 8.422479 35 H 11.120245 12.141449 12.055274 10.925914 9.785671 36 H 6.253948 7.324874 7.312339 6.219496 4.920968 37 H 2.886711 4.219950 5.267983 5.306192 4.316868 38 H 1.084667 2.129371 3.385137 3.875427 3.407655 39 H 2.147711 1.084416 2.157600 3.410034 3.874609 40 H 3.875432 3.409949 2.157986 1.084567 2.147716 41 H 3.395652 3.874319 3.395835 2.146360 1.084180 42 H 8.320544 9.469857 9.577332 8.556048 7.269528 43 H 7.739212 8.988677 9.344306 8.531877 7.206925 31 32 33 34 35 31 C 0.000000 32 H 15.324428 0.000000 33 H 12.861145 4.163403 0.000000 34 H 11.974506 5.211319 3.838557 0.000000 35 H 13.259177 6.137211 7.332859 4.263032 0.000000 36 H 8.629234 6.780202 5.430478 4.510447 5.818951 37 H 6.599763 10.703330 7.248724 6.961423 10.038213 38 H 4.577351 12.503460 9.267093 8.838893 11.399311 39 H 2.671454 14.636981 11.606106 11.018308 13.105941 40 H 2.674186 13.300504 11.376216 10.286237 11.047950 41 H 4.595301 10.880241 8.947399 7.875623 8.930707 42 H 10.900050 4.583587 3.831337 4.534832 6.143697 43 H 10.718422 5.131492 2.762953 4.512605 7.244268 36 37 38 39 40 36 H 0.000000 37 H 5.539325 0.000000 38 H 6.610304 2.214590 0.000000 39 H 8.326705 4.662724 2.452068 0.000000 40 H 6.542376 6.331550 4.959941 4.304410 0.000000 41 H 4.109969 4.800080 4.301280 4.958731 2.479766 42 H 2.672018 7.090638 8.494456 10.404219 8.891892 43 H 3.318620 6.074808 7.702100 9.812137 9.061469 41 42 43 41 H 0.000000 42 H 6.526907 0.000000 43 H 6.690578 1.782977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168382 0.0585069 0.0554157 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5736092033 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.002714 -0.001490 0.000863 Rot= 1.000000 0.000026 -0.000007 -0.000098 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= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2345. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1698 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2884 540. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702367 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 -0.000000090 -0.000022207 0.000001600 2 9 0.000001618 0.000001636 0.000010480 3 9 0.000018670 0.000018235 0.000019594 4 8 -0.000030989 -0.000047341 -0.000007900 5 1 0.000020024 -0.000000250 0.000008222 6 7 -0.000000732 -0.000011532 0.000011871 7 7 0.000001691 -0.000004085 -0.000006404 8 7 -0.000012252 0.000000274 0.000019653 9 7 -0.000002271 -0.000009077 -0.000015740 10 7 -0.000001867 0.000003212 0.000010532 11 6 -0.000000631 0.000013144 -0.000003536 12 6 0.000004086 -0.000006153 -0.000027971 13 6 0.000013032 -0.000004546 0.000001235 14 6 0.000006373 0.000069006 -0.000022513 15 6 0.000008274 -0.000028837 0.000009702 16 6 -0.000005781 0.000005205 -0.000007260 17 6 -0.000003806 -0.000024032 -0.000015183 18 6 -0.000007665 0.000016565 0.000004182 19 6 0.000020969 0.000006796 0.000021294 20 6 -0.000041759 -0.000006009 -0.000048149 21 6 -0.000010920 -0.000009835 0.000026398 22 6 0.000007198 0.000033025 -0.000000531 23 6 0.000003525 0.000005467 0.000001446 24 6 0.000004003 -0.000005721 -0.000003751 25 6 0.000000165 -0.000007554 0.000007977 26 6 -0.000000050 -0.000007686 0.000002279 27 6 0.000002137 -0.000011981 0.000005464 28 6 -0.000003068 0.000005304 0.000011915 29 6 0.000002919 0.000008959 -0.000011746 30 6 0.000000567 0.000016492 0.000010280 31 6 0.000009981 -0.000007516 -0.000022562 32 1 -0.000003248 -0.000000720 0.000002460 33 1 0.000000165 0.000007698 0.000000436 34 1 0.000006031 0.000002075 0.000012449 35 1 -0.000000582 -0.000005070 -0.000001296 36 1 -0.000003659 -0.000003194 -0.000006309 37 1 0.000003529 0.000003147 -0.000000700 38 1 -0.000000752 0.000006402 0.000003884 39 1 0.000002878 0.000001046 -0.000003370 40 1 0.000001676 -0.000001829 -0.000001856 41 1 -0.000000703 -0.000001696 0.000003231 42 1 -0.000000656 -0.000004208 0.000000675 43 1 -0.000008033 0.000007391 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069006 RMS 0.000013972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048178 RMS 0.000006661 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= -6.75D-08 DEPred=-5.03D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 6.10D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00270 0.00518 0.00907 0.01197 Eigenvalues --- 0.01286 0.01492 0.01573 0.01722 0.01786 Eigenvalues --- 0.01803 0.01844 0.02012 0.02036 0.02057 Eigenvalues --- 0.02074 0.02076 0.02138 0.02142 0.02179 Eigenvalues --- 0.02181 0.02188 0.02209 0.02214 0.02222 Eigenvalues --- 0.02294 0.02309 0.02329 0.02392 0.02450 Eigenvalues --- 0.02482 0.02529 0.02566 0.03582 0.04499 Eigenvalues --- 0.05526 0.06208 0.06784 0.07039 0.07599 Eigenvalues --- 0.07993 0.08398 0.09427 0.12482 0.13256 Eigenvalues --- 0.15744 0.15842 0.15981 0.15994 0.16000 Eigenvalues --- 0.16004 0.16005 0.16006 0.16084 0.16377 Eigenvalues --- 0.16586 0.17589 0.20284 0.22034 0.22321 Eigenvalues --- 0.22909 0.23277 0.23581 0.23749 0.23824 Eigenvalues --- 0.23882 0.24106 0.24566 0.24938 0.24995 Eigenvalues --- 0.25043 0.25116 0.25367 0.25868 0.26663 Eigenvalues --- 0.27561 0.28258 0.31584 0.32744 0.34403 Eigenvalues --- 0.34568 0.34820 0.34965 0.35164 0.35326 Eigenvalues --- 0.35371 0.35441 0.35460 0.35527 0.35727 Eigenvalues --- 0.35810 0.35891 0.36489 0.36551 0.38760 Eigenvalues --- 0.40007 0.41173 0.41744 0.42461 0.42497 Eigenvalues --- 0.43847 0.44564 0.45382 0.45590 0.46435 Eigenvalues --- 0.46678 0.46821 0.46991 0.48237 0.48907 Eigenvalues --- 0.49318 0.50290 0.51843 0.52346 0.52775 Eigenvalues --- 0.54007 0.54485 0.55547 0.56972 0.59806 Eigenvalues --- 0.61956 0.66661 1.27423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.36545164D-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: 1.90175 -0.74426 -0.45633 0.29885 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00108194 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34529 0.00002 0.00006 0.00001 0.00007 3.34535 R2 3.18743 -0.00000 0.00008 -0.00003 0.00005 3.18748 R3 2.54075 -0.00001 -0.00004 0.00001 -0.00003 2.54072 R4 2.58568 0.00003 0.00003 0.00003 0.00007 2.58575 R5 1.82617 -0.00002 -0.00000 -0.00001 -0.00001 1.82616 R6 2.65901 0.00005 -0.00001 0.00005 0.00004 2.65905 R7 2.56714 0.00001 -0.00000 0.00000 0.00000 2.56714 R8 2.49320 -0.00001 -0.00005 0.00002 -0.00004 2.49316 R9 2.55181 0.00000 -0.00001 0.00000 -0.00000 2.55181 R10 2.49406 -0.00000 -0.00000 0.00000 -0.00000 2.49406 R11 2.54432 0.00001 0.00004 -0.00001 0.00003 2.54435 R12 2.72113 -0.00000 -0.00004 0.00002 -0.00002 2.72111 R13 2.53237 -0.00001 -0.00004 0.00000 -0.00004 2.53233 R14 2.53098 0.00001 0.00001 0.00001 0.00001 2.53099 R15 2.19574 0.00001 0.00000 0.00000 0.00000 2.19574 R16 2.04403 -0.00000 -0.00001 -0.00000 -0.00001 2.04402 R17 2.04151 -0.00001 -0.00000 -0.00001 -0.00001 2.04150 R18 2.92357 -0.00000 -0.00006 0.00003 -0.00003 2.92354 R19 2.05601 -0.00000 -0.00001 -0.00000 -0.00001 2.05600 R20 2.06533 -0.00001 -0.00001 -0.00001 -0.00001 2.06532 R21 2.95771 -0.00001 0.00012 -0.00007 0.00004 2.95775 R22 2.78917 0.00001 0.00003 -0.00000 0.00003 2.78920 R23 2.64223 -0.00001 0.00001 -0.00001 -0.00000 2.64223 R24 2.63698 0.00001 -0.00001 0.00002 0.00001 2.63699 R25 2.62048 -0.00000 -0.00001 -0.00000 -0.00001 2.62047 R26 2.04775 -0.00000 -0.00001 0.00000 -0.00001 2.04775 R27 2.63990 0.00002 0.00004 0.00001 0.00005 2.63994 R28 2.60834 0.00001 -0.00003 0.00002 -0.00000 2.60833 R29 2.05906 -0.00000 -0.00001 0.00000 -0.00000 2.05906 R30 2.58333 -0.00002 -0.00003 -0.00001 -0.00003 2.58330 R31 2.61420 -0.00001 0.00002 -0.00001 0.00001 2.61421 R32 2.05079 -0.00000 -0.00001 0.00000 -0.00001 2.05078 R33 2.64834 -0.00001 -0.00005 0.00002 -0.00003 2.64832 R34 2.04395 -0.00000 -0.00001 0.00000 -0.00001 2.04395 R35 2.77960 0.00001 0.00003 0.00000 0.00004 2.77964 R36 2.64734 0.00001 0.00000 0.00000 0.00001 2.64735 R37 2.64845 0.00001 0.00002 0.00001 0.00003 2.64849 R38 2.61818 -0.00000 -0.00002 0.00000 -0.00002 2.61816 R39 2.04972 -0.00001 -0.00001 -0.00001 -0.00001 2.04971 R40 2.64717 0.00001 0.00002 -0.00000 0.00002 2.64719 R41 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R42 2.64819 0.00001 0.00000 0.00001 0.00001 2.64820 R43 2.70181 -0.00001 -0.00003 -0.00000 -0.00003 2.70178 R44 2.61684 -0.00001 -0.00002 -0.00000 -0.00002 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 0.00000 2.04954 R46 2.04880 -0.00000 -0.00001 -0.00000 -0.00001 2.04879 A1 1.55457 -0.00000 -0.00002 0.00001 -0.00001 1.55456 A2 1.90426 0.00001 0.00001 0.00003 0.00004 1.90430 A3 1.78713 -0.00000 0.00001 -0.00001 -0.00001 1.78713 A4 1.78528 0.00000 -0.00003 0.00003 0.00001 1.78528 A5 1.91599 -0.00001 0.00001 -0.00003 -0.00002 1.91597 A6 2.11161 -0.00000 -0.00005 0.00002 -0.00003 2.11159 A7 2.25475 0.00001 0.00004 0.00001 0.00005 2.25481 A8 1.95780 0.00000 0.00001 0.00002 0.00002 1.95783 A9 2.01096 -0.00000 0.00002 -0.00001 0.00001 2.01097 A10 2.15116 0.00000 0.00001 -0.00001 0.00001 2.15117 A11 2.12104 -0.00000 -0.00003 0.00002 -0.00002 2.12102 A12 1.92539 0.00001 -0.00001 0.00003 0.00002 1.92541 A13 2.21644 0.00000 -0.00002 0.00001 -0.00001 2.21643 A14 2.14135 -0.00001 0.00003 -0.00004 -0.00001 2.14134 A15 1.95636 0.00000 -0.00002 0.00002 0.00000 1.95636 A16 1.87812 -0.00000 0.00004 -0.00001 0.00003 1.87815 A17 1.90961 0.00000 0.00001 0.00001 0.00002 1.90963 A18 1.92165 0.00000 -0.00002 0.00002 0.00000 1.92165 A19 1.88385 -0.00000 -0.00005 -0.00001 -0.00006 1.88379 A20 1.91422 -0.00000 0.00003 -0.00003 0.00001 1.91423 A21 1.83775 0.00000 -0.00004 0.00001 -0.00003 1.83772 A22 1.95298 -0.00000 0.00000 -0.00002 -0.00002 1.95296 A23 1.95766 -0.00001 0.00004 -0.00003 0.00000 1.95767 A24 1.93264 0.00000 0.00007 0.00002 0.00009 1.93272 A25 1.94401 -0.00000 0.00016 -0.00005 0.00011 1.94412 A26 1.84119 0.00001 -0.00022 0.00008 -0.00014 1.84105 A27 2.09303 -0.00000 -0.00003 0.00000 -0.00003 2.09301 A28 2.12444 0.00001 -0.00001 0.00003 0.00001 2.12445 A29 2.06422 -0.00000 0.00004 -0.00002 0.00001 2.06423 A30 2.07646 0.00000 -0.00002 -0.00000 -0.00002 2.07644 A31 2.13722 -0.00001 -0.00003 -0.00003 -0.00006 2.13716 A32 2.06768 0.00001 0.00004 0.00004 0.00008 2.06776 A33 2.06554 -0.00000 0.00003 -0.00001 0.00001 2.06555 A34 2.09030 0.00001 -0.00002 0.00001 -0.00002 2.09029 A35 2.12582 -0.00000 -0.00000 0.00000 -0.00000 2.12581 A36 2.06786 0.00000 -0.00000 0.00002 0.00002 2.06787 A37 2.06676 -0.00000 0.00000 -0.00002 -0.00002 2.06674 A38 2.14674 0.00000 0.00000 -0.00000 -0.00000 2.14674 A39 2.09466 -0.00001 0.00003 -0.00006 -0.00003 2.09463 A40 2.05402 -0.00000 0.00002 -0.00001 0.00000 2.05403 A41 2.09586 -0.00001 -0.00001 -0.00002 -0.00003 2.09584 A42 2.13255 0.00001 -0.00002 0.00005 0.00003 2.13257 A43 2.22951 -0.00001 -0.00002 0.00001 -0.00001 2.22950 A44 2.04275 -0.00000 -0.00003 -0.00001 -0.00003 2.04272 A45 2.01085 0.00001 0.00005 -0.00000 0.00005 2.01090 A46 1.96710 -0.00000 0.00000 -0.00001 -0.00001 1.96709 A47 2.19021 -0.00000 -0.00002 0.00000 -0.00002 2.19019 A48 2.12462 0.00001 0.00001 0.00002 0.00003 2.12465 A49 1.94786 0.00000 -0.00001 0.00001 0.00000 1.94786 A50 2.09982 -0.00000 -0.00002 -0.00001 -0.00003 2.09979 A51 2.23548 -0.00000 0.00004 -0.00001 0.00003 2.23551 A52 1.99739 -0.00000 0.00003 -0.00002 0.00000 1.99740 A53 2.09691 0.00001 -0.00004 0.00002 -0.00002 2.09689 A54 2.18883 -0.00000 0.00001 -0.00000 0.00001 2.18884 A55 2.12282 -0.00000 0.00005 -0.00001 0.00003 2.12285 A56 2.08032 -0.00000 -0.00002 0.00001 -0.00001 2.08030 A57 2.08005 0.00000 -0.00003 0.00001 -0.00002 2.08003 A58 2.10535 -0.00000 0.00002 -0.00001 0.00001 2.10537 A59 2.10808 0.00000 0.00001 0.00001 0.00003 2.10810 A60 2.06974 -0.00000 -0.00003 -0.00001 -0.00004 2.06970 A61 2.08953 -0.00000 0.00001 -0.00001 0.00000 2.08953 A62 2.10006 -0.00000 0.00000 -0.00001 -0.00000 2.10005 A63 2.09360 0.00000 -0.00001 0.00001 0.00000 2.09360 A64 2.09643 0.00000 -0.00002 0.00002 -0.00001 2.09643 A65 2.09229 -0.00000 0.00000 -0.00001 -0.00001 2.09228 A66 2.09446 -0.00000 0.00002 -0.00001 0.00001 2.09447 A67 2.08904 -0.00000 0.00001 -0.00001 0.00000 2.08904 A68 2.09323 0.00000 -0.00001 0.00001 0.00000 2.09323 A69 2.10092 -0.00000 -0.00000 -0.00000 -0.00000 2.10091 A70 2.10596 0.00000 0.00001 0.00000 0.00001 2.10597 A71 2.07802 0.00000 -0.00002 0.00001 -0.00001 2.07801 A72 2.09920 -0.00000 0.00001 -0.00001 0.00000 2.09920 A73 3.14114 -0.00000 -0.00001 -0.00001 -0.00002 3.14112 A74 3.14141 -0.00000 -0.00010 0.00010 -0.00000 3.14141 D1 -0.00522 -0.00000 0.00005 -0.00010 -0.00005 -0.00527 D2 3.08312 -0.00000 -0.00008 -0.00006 -0.00014 3.08298 D3 -0.00014 0.00000 -0.00001 0.00008 0.00007 -0.00007 D4 3.13416 0.00000 0.00020 0.00005 0.00024 3.13440 D5 -2.86639 -0.00001 -0.00053 -0.00010 -0.00063 -2.86703 D6 -0.76568 -0.00000 -0.00047 -0.00009 -0.00056 -0.76624 D7 1.29963 -0.00000 -0.00073 -0.00002 -0.00075 1.29888 D8 0.00251 0.00000 -0.00002 0.00006 0.00004 0.00255 D9 3.13682 0.00000 -0.00000 0.00002 0.00002 3.13684 D10 -0.00536 -0.00000 0.00003 -0.00005 -0.00002 -0.00538 D11 3.13693 0.00000 -0.00000 -0.00001 -0.00001 3.13692 D12 -0.00463 0.00000 0.00001 0.00002 0.00003 -0.00461 D13 -3.10636 -0.00000 -0.00008 -0.00001 -0.00008 -3.10645 D14 0.00130 -0.00000 0.00001 -0.00005 -0.00004 0.00126 D15 -3.13315 -0.00000 -0.00001 -0.00001 -0.00002 -3.13318 D16 0.00664 0.00000 -0.00002 0.00002 -0.00000 0.00663 D17 -3.13562 -0.00000 0.00000 -0.00002 -0.00001 -3.13563 D18 3.10414 0.00000 0.00007 0.00004 0.00011 3.10425 D19 -0.03812 0.00000 0.00009 0.00001 0.00010 -0.03802 D20 1.78219 0.00000 0.00002 0.00003 0.00005 1.78224 D21 -0.33310 0.00000 0.00003 0.00000 0.00003 -0.33307 D22 -2.41187 -0.00000 -0.00004 0.00003 -0.00001 -2.41188 D23 -1.31100 0.00000 -0.00008 -0.00000 -0.00008 -1.31108 D24 2.85690 -0.00000 -0.00008 -0.00003 -0.00010 2.85680 D25 0.77813 -0.00000 -0.00014 0.00001 -0.00014 0.77799 D26 0.00933 0.00000 -0.00008 0.00009 0.00002 0.00934 D27 -3.08129 0.00000 0.00005 0.00005 0.00011 -3.08118 D28 -0.00961 -0.00000 0.00007 -0.00003 0.00004 -0.00957 D29 -3.14109 -0.00000 -0.00000 -0.00006 -0.00006 -3.14115 D30 1.14609 0.00000 -0.00002 0.00004 0.00002 1.14611 D31 -0.96797 0.00000 -0.00004 0.00005 0.00002 -0.96795 D32 -3.01105 -0.00001 0.00009 -0.00002 0.00007 -3.01098 D33 -3.04707 0.00000 0.00000 0.00005 0.00006 -3.04702 D34 1.12205 0.00000 -0.00001 0.00006 0.00005 1.12210 D35 -0.92103 -0.00000 0.00012 -0.00001 0.00010 -0.92093 D36 -0.95804 0.00000 0.00001 0.00003 0.00003 -0.95801 D37 -3.07210 0.00000 -0.00001 0.00004 0.00003 -3.07207 D38 1.16800 -0.00001 0.00012 -0.00004 0.00008 1.16808 D39 -0.04572 0.00000 0.00007 0.00018 0.00025 -0.04547 D40 -3.12753 0.00000 0.00020 0.00007 0.00027 -3.12727 D41 1.99873 0.00000 0.00007 0.00019 0.00025 1.99898 D42 -1.08309 0.00000 0.00019 0.00008 0.00027 -1.08282 D43 -2.17909 0.00001 0.00016 0.00018 0.00035 -2.17875 D44 1.02228 0.00001 0.00029 0.00007 0.00036 1.02264 D45 0.09334 0.00000 -0.00010 0.00029 0.00019 0.09353 D46 -3.03555 0.00000 0.00003 0.00019 0.00022 -3.03533 D47 -1.96158 0.00001 -0.00018 0.00033 0.00015 -1.96143 D48 1.19272 0.00001 -0.00005 0.00023 0.00018 1.19290 D49 2.22370 0.00000 -0.00022 0.00029 0.00007 2.22378 D50 -0.90519 0.00000 -0.00009 0.00019 0.00011 -0.90508 D51 -3.10690 -0.00000 0.00018 -0.00008 0.00010 -3.10680 D52 -0.03136 0.00000 0.00000 0.00005 0.00005 -0.03131 D53 -0.02304 -0.00000 0.00006 0.00002 0.00008 -0.02295 D54 3.05249 0.00000 -0.00012 0.00016 0.00003 3.05253 D55 0.05956 -0.00000 -0.00008 -0.00018 -0.00027 0.05930 D56 -3.12369 0.00000 -0.00035 0.00022 -0.00013 -3.12382 D57 -3.02320 -0.00000 0.00005 -0.00029 -0.00025 -3.02345 D58 0.07673 0.00000 -0.00022 0.00011 -0.00011 0.07661 D59 3.13955 0.00000 0.00007 0.00007 0.00013 3.13968 D60 -0.06153 -0.00000 0.00007 -0.00011 -0.00004 -0.06157 D61 0.06137 0.00000 0.00024 -0.00006 0.00018 0.06155 D62 -3.13972 -0.00000 0.00025 -0.00023 0.00002 -3.13970 D63 -3.10799 -0.00000 -0.00004 -0.00011 -0.00015 -3.10814 D64 0.09668 -0.00000 -0.00006 -0.00008 -0.00014 0.09654 D65 0.09392 0.00000 -0.00005 0.00006 0.00001 0.09393 D66 -2.98460 -0.00000 -0.00007 0.00010 0.00003 -2.98457 D67 -0.04024 -0.00000 -0.00011 0.00007 -0.00004 -0.04028 D68 3.03521 0.00000 -0.00009 0.00003 -0.00006 3.03515 D69 3.05427 0.00000 -0.00002 0.00025 0.00023 3.05450 D70 -0.04468 -0.00000 0.00025 -0.00016 0.00009 -0.04459 D71 0.08499 -0.00000 0.00049 -0.00015 0.00034 0.08533 D72 -3.11437 -0.00000 0.00035 -0.00011 0.00024 -3.11413 D73 -3.06911 0.00000 0.00036 -0.00005 0.00031 -3.06880 D74 0.01472 0.00000 0.00022 -0.00001 0.00021 0.01493 D75 0.00555 0.00000 -0.00003 -0.00005 -0.00008 0.00547 D76 3.13641 0.00000 0.00005 -0.00002 0.00003 3.13644 D77 -3.12804 -0.00000 -0.00026 -0.00001 -0.00027 -3.12831 D78 0.00282 -0.00000 -0.00018 0.00002 -0.00016 0.00266 D79 -3.07973 -0.00000 -0.00201 -0.00006 -0.00207 -3.08180 D80 0.06209 -0.00000 -0.00195 -0.00006 -0.00202 0.06007 D81 0.07316 -0.00000 -0.00209 -0.00009 -0.00218 0.07098 D82 -3.06821 -0.00000 -0.00203 -0.00009 -0.00213 -3.07033 D83 -3.13874 -0.00000 -0.00001 -0.00001 -0.00001 -3.13876 D84 0.00826 -0.00000 -0.00016 -0.00001 -0.00017 0.00809 D85 0.00263 -0.00000 -0.00006 -0.00000 -0.00007 0.00256 D86 -3.13355 -0.00000 -0.00021 -0.00001 -0.00023 -3.13378 D87 3.13904 0.00000 0.00001 0.00001 0.00001 3.13905 D88 -0.00139 0.00000 -0.00001 0.00001 0.00000 -0.00139 D89 -0.00233 0.00000 0.00006 0.00000 0.00007 -0.00227 D90 3.14042 0.00000 0.00005 0.00001 0.00005 3.14047 D91 -0.00097 -0.00000 0.00002 0.00000 0.00002 -0.00094 D92 -3.14076 -0.00000 -0.00003 -0.00000 -0.00003 -3.14080 D93 3.13533 0.00000 0.00017 0.00001 0.00018 3.13551 D94 -0.00447 0.00000 0.00012 0.00001 0.00012 -0.00435 D95 -0.00102 0.00000 0.00002 -0.00000 0.00002 -0.00100 D96 3.14125 0.00000 -0.00000 -0.00000 -0.00001 3.14124 D97 3.13879 0.00000 0.00007 0.00000 0.00008 3.13886 D98 -0.00213 0.00000 0.00005 0.00000 0.00005 -0.00208 D99 0.00131 -0.00000 -0.00002 0.00000 -0.00002 0.00129 D100 -3.14104 0.00000 -0.00001 0.00000 -0.00001 -3.14105 D101 -3.14096 -0.00000 0.00000 0.00000 0.00001 -3.14096 D102 -0.00012 0.00000 0.00002 0.00000 0.00002 -0.00011 D103 0.00039 -0.00000 -0.00002 -0.00000 -0.00002 0.00036 D104 3.14081 -0.00000 -0.00000 -0.00001 -0.00001 3.14080 D105 -3.14045 -0.00000 -0.00003 -0.00000 -0.00004 -3.14049 D106 -0.00003 -0.00000 -0.00002 -0.00000 -0.00002 -0.00005 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.006664 0.000006 NO RMS Displacement 0.001082 0.000004 NO Predicted change in Energy=-3.081113D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196609 5.351007 7.722746 2 9 0 -0.353347 7.413466 1.492365 3 9 0 2.971841 10.153309 4.811356 4 8 0 2.745859 5.923428 5.048062 5 1 0 1.799538 5.735652 4.992609 6 7 0 5.145014 6.096221 1.609430 7 7 0 4.903875 8.154775 2.514661 8 7 0 4.750859 7.199822 3.457065 9 7 0 1.892236 7.721165 8.747799 10 7 0 -0.118192 9.161430 15.934408 11 6 0 5.138536 7.442586 1.428569 12 6 0 4.892790 5.982562 2.899423 13 6 0 4.430257 7.545609 4.817614 14 6 0 2.934788 7.314784 5.139662 15 6 0 2.024390 8.094954 4.133542 16 6 0 1.200185 7.392127 3.249395 17 6 0 0.432975 8.101979 2.338123 18 6 0 0.406541 9.498691 2.328152 19 6 0 1.253707 10.179129 3.179302 20 6 0 2.059067 9.486821 4.040033 21 6 0 2.584729 7.837601 6.474818 22 6 0 2.216884 7.116684 7.596739 23 6 0 1.754501 5.499223 9.343754 24 6 0 1.639811 6.842465 9.726575 25 6 0 1.264990 7.317620 11.067229 26 6 0 1.063212 6.429471 12.131672 27 6 0 0.707248 6.899556 13.385401 28 6 0 0.548489 8.275986 13.591715 29 6 0 0.750165 9.173343 12.534406 30 6 0 1.105410 8.692856 11.285213 31 6 0 0.180803 8.764743 14.884010 32 1 0 5.317923 7.913310 0.471384 33 1 0 4.805032 5.067199 3.466429 34 1 0 1.181849 6.309467 3.207627 35 1 0 -0.323556 9.998944 1.692583 36 1 0 2.603476 8.915044 6.603212 37 1 0 1.590280 4.617027 9.947610 38 1 0 1.186744 5.360703 11.993972 39 1 0 0.553006 6.207694 14.206066 40 1 0 0.626941 10.238461 12.697587 41 1 0 1.263059 9.378583 10.460373 42 1 0 4.686007 8.593493 4.959920 43 1 0 5.020476 6.927008 5.498387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.040857 0.000000 3 F 5.669152 5.438687 0.000000 4 O 2.789853 4.946541 4.242521 0.000000 5 H 2.785546 4.438658 4.574149 0.966363 0.000000 6 N 6.827962 5.655158 5.606689 4.196426 4.771595 7 N 6.504964 5.406756 3.605787 4.006752 4.650730 8 N 5.304559 5.473446 3.704335 2.860154 3.634830 9 N 2.600197 7.601227 4.751469 4.201022 4.248801 10 N 9.343929 14.549340 11.586821 11.713239 11.624827 11 C 7.255777 5.492331 4.846219 4.597116 5.173482 12 C 5.561717 5.616872 4.973998 3.038003 3.743073 13 C 4.271447 5.827316 2.987828 2.349846 3.198007 14 C 3.327710 4.911654 2.857688 1.407109 1.950404 15 C 4.521205 3.618546 2.365147 2.464222 2.520886 16 C 5.016961 2.345437 3.633539 2.789513 2.478291 17 C 6.298605 1.344492 4.095202 4.176037 3.809632 18 C 7.036283 2.371525 3.629820 5.064862 4.816663 19 C 6.696470 3.616251 2.369863 4.881574 4.830166 20 C 5.539517 4.075433 1.368321 3.766374 3.878921 21 C 2.809112 5.799743 2.877406 2.392834 2.689175 22 C 1.770283 6.630049 4.189202 2.863464 2.977066 23 C 1.686741 8.351746 6.609468 4.428963 4.357797 24 C 2.559258 8.491227 6.074156 4.894533 4.864256 25 C 3.990119 9.711139 7.077458 6.353512 6.299950 26 C 4.678280 10.778207 8.431895 7.298281 7.210394 27 C 6.056555 11.951288 9.446139 8.638286 8.543227 28 C 6.761405 12.163533 9.300091 9.130004 9.053345 29 C 6.313045 11.235728 8.095782 8.401792 8.354497 30 C 5.004981 9.983220 6.894005 7.018750 6.987398 31 C 8.185400 13.470242 10.544021 10.554547 10.470698 32 H 8.300015 5.784077 5.418215 5.614368 6.128842 33 H 5.000066 6.000898 5.571169 2.734024 3.436430 34 H 4.725958 2.552991 4.533336 2.445885 1.974073 35 H 8.019814 2.593390 4.539847 6.106585 5.794253 36 H 3.757827 6.092478 2.209013 3.374690 3.653614 37 H 2.419996 9.115313 7.677254 5.200732 5.084009 38 H 4.388997 10.810618 8.817347 7.140950 7.038124 39 H 6.743055 12.802874 10.472785 9.421171 9.309375 40 H 7.148434 11.597352 8.227907 9.034631 9.000942 41 H 4.958577 9.321997 5.952439 6.590137 6.592057 42 H 4.933967 6.229887 2.322383 3.301695 4.062023 43 H 3.925020 6.720329 3.883031 2.526628 3.471251 6 7 8 9 10 6 N 0.000000 7 N 2.261688 0.000000 8 N 2.187931 1.350360 0.000000 9 N 8.011075 6.936137 6.036174 0.000000 10 N 15.566047 14.363986 13.536605 7.600232 0.000000 11 C 1.358473 1.319802 2.079428 8.011692 15.524400 12 C 1.319324 2.206053 1.346413 6.799233 14.322220 13 C 3.592220 2.428783 1.439947 4.681744 12.119504 14 C 4.339646 3.387258 2.478400 3.777660 11.369139 15 C 4.483789 3.303905 2.948308 4.631259 12.041116 16 C 4.464362 3.852114 3.561936 5.551544 12.875484 17 C 5.172753 4.474695 4.550829 6.584711 13.648633 18 C 5.877626 4.697543 5.043049 6.824864 13.620547 19 C 5.854648 4.226521 4.602553 6.120251 12.868976 20 C 5.189130 3.491996 3.579939 5.030749 12.096383 21 C 5.767101 4.600204 3.769047 2.378981 9.926840 22 C 6.742637 5.841666 4.854363 1.340050 8.896645 23 C 8.465917 7.975401 6.820800 2.304595 7.768877 24 C 8.873069 8.024211 7.008073 1.339341 6.856046 25 C 10.295453 9.332134 8.371365 2.436399 5.385375 26 C 11.291135 10.498298 9.457325 3.715689 4.829090 27 C 12.610020 11.720078 10.724403 4.856602 3.506403 28 C 13.017472 11.903159 11.024028 5.057371 2.591657 29 C 12.171215 10.894314 10.114271 4.213258 3.509159 30 C 10.801929 9.572901 8.763467 2.828735 4.830298 31 C 14.421472 13.254443 12.406026 6.455319 1.161935 32 H 2.151014 2.098744 3.121685 8.959426 16.438195 33 H 2.150097 3.232453 2.133331 6.589446 14.016111 34 H 4.278597 4.211750 3.686839 5.761167 13.107049 35 H 6.718886 5.603821 6.057902 7.737835 14.267907 36 H 6.272402 4.752482 4.177497 2.555478 9.723138 37 H 9.184192 8.873798 7.667285 3.341615 7.707933 38 H 11.137665 10.558467 9.432076 4.075185 5.628092 39 H 13.407990 12.625773 11.582199 5.820379 3.487438 40 H 12.669584 11.239479 10.565382 4.851657 3.491737 41 H 10.206991 8.825394 8.121458 2.464916 5.649784 42 H 4.203907 2.493838 2.050634 4.786872 11.993426 43 H 3.978655 3.228564 2.077045 4.579875 11.845214 11 12 13 14 15 11 C 0.000000 12 C 2.086976 0.000000 13 C 3.463798 2.517242 0.000000 14 C 4.317992 3.259948 1.547069 0.000000 15 C 4.176167 3.770009 2.560846 1.565174 0.000000 16 C 4.339189 3.967957 3.593915 2.566698 1.398210 17 C 4.837809 4.969601 4.736632 3.837625 2.399204 18 C 5.237232 5.728520 5.118813 4.366472 2.801311 19 C 5.064152 5.561693 4.439590 3.856620 2.418328 20 C 4.525680 4.648742 3.161563 2.587241 1.395435 21 C 5.669444 4.642387 2.497510 1.475981 2.421112 22 C 6.832904 5.523720 3.578621 2.567461 3.603860 23 C 8.824880 7.184141 5.642102 4.729031 5.827261 24 C 9.025416 7.611262 5.690246 4.789553 5.744445 25 C 10.388635 9.036391 7.009178 6.158269 7.018330 26 C 11.497438 10.004990 8.128850 7.292104 8.226043 27 C 12.763112 11.327638 9.364035 8.551407 9.421292 28 C 13.027095 11.766812 9.622184 8.834904 9.574346 29 C 12.066190 10.962451 8.702959 7.931523 8.565110 30 C 10.722999 9.592258 7.362107 6.558467 7.235220 31 C 14.400560 13.174737 10.994384 10.229327 10.927946 32 H 1.081649 3.131118 4.451165 5.275452 4.928667 33 H 3.147468 1.080318 2.847573 3.368852 4.164651 34 H 4.483791 3.738040 3.830438 2.795750 2.180632 35 H 6.036483 6.693135 6.195435 5.450126 3.885397 36 H 5.947402 5.249615 2.898421 2.193759 2.665925 37 H 9.651319 7.902417 6.554305 5.674677 6.788801 38 H 11.470773 9.840341 8.172778 7.338641 8.364457 39 H 13.631452 12.112993 10.245298 9.439185 10.352897 40 H 12.456411 11.502789 9.154815 8.425929 8.938141 41 H 10.017030 9.048529 6.725450 5.946756 6.500471 42 H 3.741632 3.332471 1.087989 2.175815 2.831192 43 H 4.104044 2.768193 1.092922 2.151546 3.493341 16 17 18 19 20 16 C 0.000000 17 C 1.386694 0.000000 18 C 2.432318 1.396998 0.000000 19 C 2.788397 2.386574 1.380270 0.000000 20 C 2.398026 2.731018 2.379395 1.367023 0.000000 21 C 3.538186 4.670352 4.969765 4.256148 2.987377 22 C 4.473136 5.639697 6.058821 5.460772 4.276986 23 C 6.405588 7.589443 8.187272 7.755823 6.642526 24 C 6.515309 7.591578 7.956957 7.358613 6.285312 25 C 7.818457 8.803679 9.047954 8.390932 7.397126 26 C 8.935340 9.955304 10.293704 9.707788 8.707108 27 C 10.159932 11.115908 11.362600 10.733996 9.790672 28 C 10.400456 11.255530 11.330623 10.608376 9.745902 29 C 9.465024 10.257321 10.217219 9.422480 8.600341 30 C 8.140960 8.991759 9.020351 8.242377 7.350678 31 C 11.759569 12.565912 12.579317 11.838572 11.029103 32 H 4.994471 5.232879 5.484769 5.383735 5.082454 33 H 4.295034 5.440390 6.346694 6.231065 5.234731 34 H 1.083620 2.128367 3.397901 3.870432 3.399704 35 H 3.397197 2.141854 1.089606 2.174985 3.383738 36 H 3.941647 4.854187 4.841829 3.891393 2.682013 37 H 7.260815 8.449174 9.126227 8.766998 7.670340 38 H 8.977443 10.065693 10.543232 10.045900 9.002829 39 H 11.039491 12.018769 12.326272 11.741074 10.787452 40 H 9.884258 10.579257 10.398126 9.539083 8.807337 41 H 7.479850 8.263759 8.178085 7.324954 6.470403 42 H 4.064496 5.020328 5.104843 4.179177 2.923190 43 H 4.457456 5.693241 6.160547 5.490263 4.177246 21 22 23 24 25 21 C 0.000000 22 C 1.383379 0.000000 23 C 3.793163 2.425292 0.000000 24 C 3.529460 2.223603 1.401429 0.000000 25 C 4.806488 3.604272 2.552754 1.470924 0.000000 26 C 6.024769 4.729570 3.019226 2.507493 1.400915 27 C 7.222259 5.986214 4.403701 3.776234 2.420697 28 C 7.415436 6.329871 5.216325 4.264420 2.793720 29 C 6.470583 5.546321 4.968714 3.756113 2.421025 30 C 5.104875 4.162275 3.793398 2.477677 1.401519 31 C 8.795054 7.743775 6.620769 5.694120 4.223440 32 H 6.596764 7.811641 9.861275 10.016675 11.360152 33 H 4.653523 5.287566 6.635913 7.235995 8.681501 34 H 3.870116 4.581179 6.215825 6.556713 7.924432 35 H 5.999941 7.044169 9.116262 8.852299 9.879117 36 H 1.085228 2.090610 4.460848 3.870353 4.926536 37 H 4.839557 3.488196 1.081610 2.236936 2.941524 38 H 6.208901 4.845649 2.713888 2.746266 2.166680 39 H 8.158229 6.875897 5.058419 4.652948 3.404579 40 H 6.951253 6.188058 5.914386 4.624458 3.405361 41 H 4.472817 3.771787 4.066668 2.666889 2.148452 42 H 2.698455 3.902608 6.114429 5.921690 7.115507 43 H 2.777672 3.507019 5.243283 5.414205 6.728169 26 27 28 29 30 26 C 0.000000 27 C 1.385470 0.000000 28 C 2.409623 1.400831 0.000000 29 C 2.790883 2.428197 1.401366 0.000000 30 C 2.416854 2.790206 2.409128 1.384757 0.000000 31 C 3.715845 2.449877 1.429721 2.451890 3.716370 32 H 12.500666 13.749831 13.965033 12.960271 11.631503 33 H 9.536427 10.887395 11.442723 10.748516 9.379018 34 H 8.925640 10.205906 10.587616 9.766112 8.422219 35 H 11.119300 12.140459 12.054808 10.926098 9.786029 36 H 6.254147 7.325023 7.312356 6.219369 4.920844 37 H 2.886673 4.219963 5.268094 5.306348 4.317020 38 H 1.084660 2.129333 3.385118 3.875422 3.407667 39 H 2.147698 1.084415 2.157609 3.410043 3.874605 40 H 3.875434 3.409959 2.157992 1.084568 2.147703 41 H 3.395650 3.874311 3.395826 2.146345 1.084175 42 H 8.321157 9.470411 9.577461 8.555696 7.269104 43 H 7.740023 8.989421 9.344537 8.531539 7.206477 31 32 33 34 35 31 C 0.000000 32 H 15.324449 0.000000 33 H 12.861434 4.163376 0.000000 34 H 11.973654 5.212144 3.838967 0.000000 35 H 13.258634 6.137384 7.332875 4.263079 0.000000 36 H 8.629227 6.780192 5.430669 4.509994 5.818645 37 H 6.599865 10.703255 7.248655 6.961216 10.038589 38 H 4.577306 12.504098 9.268071 8.837422 11.397934 39 H 2.671450 14.637454 11.606907 11.016872 13.104549 40 H 2.674197 13.300064 11.375969 10.286119 11.048571 41 H 4.595285 10.879746 8.947003 7.875811 8.931760 42 H 10.900173 4.583549 3.831374 4.535022 6.143819 43 H 10.718658 5.131474 2.762998 4.512648 7.244281 36 37 38 39 40 36 H 0.000000 37 H 5.539361 0.000000 38 H 6.610655 2.214383 0.000000 39 H 8.326919 4.662683 2.452016 0.000000 40 H 6.542135 6.331739 4.959937 4.304423 0.000000 41 H 4.109657 4.800252 4.301291 4.958723 2.479750 42 H 2.672216 7.090336 8.495508 10.405045 8.891200 43 H 3.318858 6.074360 7.703469 9.813225 9.060759 41 42 43 41 H 0.000000 42 H 6.525943 0.000000 43 H 6.689523 1.782972 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168046 0.0585079 0.0554170 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5628842457 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.001662 -0.000874 0.000463 Rot= 1.000000 0.000015 -0.000005 -0.000060 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 13. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1711 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1760. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 2833 2588. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702372 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002942 -0.000009950 0.000012064 2 9 -0.000000414 -0.000005026 -0.000001393 3 9 0.000010629 0.000000828 0.000003713 4 8 -0.000017845 -0.000034297 -0.000003121 5 1 0.000017090 0.000003888 0.000004284 6 7 -0.000004725 -0.000005429 0.000000821 7 7 -0.000001746 -0.000004591 -0.000011055 8 7 -0.000002772 -0.000006757 0.000003696 9 7 0.000002536 -0.000004443 -0.000008676 10 7 -0.000000910 0.000002849 0.000007789 11 6 0.000004021 0.000019719 -0.000004078 12 6 0.000000656 -0.000003461 -0.000001042 13 6 0.000000012 -0.000009037 0.000008138 14 6 -0.000019840 0.000058745 -0.000015727 15 6 0.000019766 -0.000030449 0.000010695 16 6 0.000003582 0.000011247 -0.000009878 17 6 -0.000009658 -0.000003875 -0.000002344 18 6 -0.000005075 0.000000113 -0.000001192 19 6 0.000011703 0.000007321 0.000012331 20 6 -0.000024016 -0.000000177 -0.000013978 21 6 0.000000362 -0.000014948 0.000009204 22 6 0.000006376 0.000017160 -0.000000160 23 6 0.000006693 0.000000766 -0.000014572 24 6 -0.000001754 0.000001813 0.000011235 25 6 0.000000051 0.000001538 0.000002187 26 6 0.000003221 -0.000006961 -0.000007130 27 6 -0.000000654 0.000000274 0.000011926 28 6 0.000000581 -0.000002444 0.000001648 29 6 -0.000000314 0.000009243 -0.000000098 30 6 0.000003970 -0.000001151 -0.000000294 31 6 0.000006307 -0.000003863 -0.000011314 32 1 -0.000002011 -0.000000551 -0.000000626 33 1 -0.000000209 0.000004920 0.000003406 34 1 0.000000551 0.000001744 0.000008928 35 1 -0.000002215 -0.000004958 -0.000000875 36 1 -0.000005849 0.000000819 -0.000003237 37 1 0.000002610 0.000000189 -0.000000684 38 1 0.000000090 0.000004392 0.000002545 39 1 0.000002746 0.000001329 -0.000002390 40 1 0.000001473 -0.000002431 -0.000001277 41 1 -0.000000360 0.000000131 0.000001330 42 1 0.000000996 -0.000000228 -0.000001456 43 1 -0.000002716 0.000005997 0.000000658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058745 RMS 0.000009712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029745 RMS 0.000004421 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= -4.80D-08 DEPred=-3.08D-08 R= 1.56D+00 Trust test= 1.56D+00 RLast= 4.56D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00264 0.00419 0.00915 0.01194 Eigenvalues --- 0.01225 0.01501 0.01565 0.01721 0.01759 Eigenvalues --- 0.01797 0.01835 0.02008 0.02037 0.02064 Eigenvalues --- 0.02074 0.02076 0.02137 0.02142 0.02179 Eigenvalues --- 0.02181 0.02190 0.02209 0.02215 0.02234 Eigenvalues --- 0.02293 0.02313 0.02372 0.02424 0.02491 Eigenvalues --- 0.02503 0.02533 0.02562 0.03636 0.04523 Eigenvalues --- 0.05532 0.06208 0.06783 0.06894 0.07548 Eigenvalues --- 0.08195 0.08395 0.09464 0.12380 0.13046 Eigenvalues --- 0.15665 0.15855 0.15978 0.15993 0.16002 Eigenvalues --- 0.16003 0.16006 0.16013 0.16083 0.16263 Eigenvalues --- 0.16469 0.17634 0.20701 0.21962 0.22096 Eigenvalues --- 0.22551 0.23036 0.23609 0.23780 0.23830 Eigenvalues --- 0.23986 0.24162 0.24420 0.24949 0.24995 Eigenvalues --- 0.25055 0.25083 0.25495 0.25872 0.26173 Eigenvalues --- 0.27758 0.28336 0.31670 0.32600 0.34373 Eigenvalues --- 0.34672 0.34940 0.35055 0.35247 0.35325 Eigenvalues --- 0.35373 0.35449 0.35485 0.35526 0.35734 Eigenvalues --- 0.35807 0.35885 0.36554 0.37155 0.38876 Eigenvalues --- 0.40100 0.41217 0.41729 0.41947 0.42469 Eigenvalues --- 0.43828 0.44537 0.44840 0.45624 0.46193 Eigenvalues --- 0.46672 0.46891 0.47100 0.47366 0.48873 Eigenvalues --- 0.49207 0.50639 0.51740 0.52339 0.53395 Eigenvalues --- 0.54076 0.54428 0.55724 0.56333 0.58091 Eigenvalues --- 0.61107 0.69015 1.27112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.21251627D-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: 1.85232 -0.93693 0.08461 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00076105 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34535 0.00001 0.00005 0.00002 0.00007 3.34542 R2 3.18748 -0.00001 0.00003 -0.00003 0.00000 3.18748 R3 2.54072 0.00000 -0.00002 0.00001 -0.00001 2.54071 R4 2.58575 0.00001 0.00006 0.00002 0.00007 2.58582 R5 1.82616 -0.00002 -0.00001 -0.00002 -0.00002 1.82614 R6 2.65905 0.00003 0.00004 0.00003 0.00007 2.65913 R7 2.56714 0.00001 0.00000 0.00002 0.00002 2.56716 R8 2.49316 0.00000 -0.00003 0.00000 -0.00002 2.49314 R9 2.55181 0.00001 -0.00000 0.00001 0.00001 2.55182 R10 2.49406 -0.00001 -0.00000 -0.00001 -0.00001 2.49405 R11 2.54435 -0.00000 0.00002 -0.00001 0.00002 2.54437 R12 2.72111 0.00000 -0.00001 0.00000 -0.00001 2.72109 R13 2.53233 -0.00000 -0.00003 0.00000 -0.00003 2.53230 R14 2.53099 0.00001 0.00001 -0.00000 0.00000 2.53099 R15 2.19574 0.00001 0.00000 0.00000 0.00001 2.19575 R16 2.04402 -0.00000 -0.00001 0.00000 -0.00001 2.04401 R17 2.04150 -0.00000 -0.00001 0.00000 -0.00001 2.04150 R18 2.92354 -0.00000 -0.00002 -0.00001 -0.00003 2.92351 R19 2.05600 -0.00000 -0.00001 0.00000 -0.00001 2.05599 R20 2.06532 -0.00000 -0.00001 -0.00000 -0.00001 2.06531 R21 2.95775 -0.00002 0.00002 -0.00008 -0.00006 2.95769 R22 2.78920 0.00000 0.00003 0.00001 0.00004 2.78923 R23 2.64223 -0.00001 -0.00000 -0.00001 -0.00001 2.64223 R24 2.63699 0.00000 0.00001 -0.00000 0.00001 2.63700 R25 2.62047 0.00000 -0.00001 0.00000 -0.00000 2.62047 R26 2.04775 -0.00000 -0.00001 -0.00001 -0.00001 2.04773 R27 2.63994 0.00001 0.00004 -0.00001 0.00003 2.63997 R28 2.60833 0.00001 -0.00000 0.00002 0.00002 2.60835 R29 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R30 2.58330 -0.00001 -0.00003 0.00000 -0.00002 2.58327 R31 2.61421 -0.00000 0.00000 -0.00001 -0.00001 2.61420 R32 2.05078 0.00000 -0.00001 0.00000 -0.00001 2.05078 R33 2.64832 0.00000 -0.00002 0.00001 -0.00000 2.64831 R34 2.04395 -0.00000 -0.00001 0.00000 -0.00000 2.04394 R35 2.77964 0.00000 0.00003 -0.00001 0.00002 2.77967 R36 2.64735 0.00000 0.00000 -0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00003 -0.00001 0.00002 2.64850 R38 2.61816 0.00001 -0.00001 0.00001 -0.00000 2.61816 R39 2.04971 -0.00000 -0.00001 -0.00001 -0.00002 2.04969 R40 2.64719 -0.00000 0.00001 -0.00001 0.00001 2.64719 R41 2.04925 -0.00000 -0.00000 -0.00000 -0.00001 2.04924 R42 2.64820 0.00000 0.00001 0.00000 0.00001 2.64821 R43 2.70178 -0.00000 -0.00002 -0.00000 -0.00002 2.70176 R44 2.61681 -0.00000 -0.00002 0.00001 -0.00001 2.61680 R45 2.04954 -0.00000 0.00000 -0.00001 -0.00000 2.04953 R46 2.04879 -0.00000 -0.00001 0.00000 -0.00001 2.04879 A1 1.55456 -0.00000 -0.00001 -0.00000 -0.00001 1.55455 A2 1.90430 -0.00000 0.00003 -0.00004 -0.00001 1.90429 A3 1.78713 0.00000 -0.00001 0.00002 0.00001 1.78713 A4 1.78528 0.00001 0.00001 -0.00000 0.00000 1.78529 A5 1.91597 -0.00000 -0.00002 0.00002 -0.00000 1.91596 A6 2.11159 0.00000 -0.00002 -0.00001 -0.00002 2.11156 A7 2.25481 0.00000 0.00004 -0.00001 0.00003 2.25484 A8 1.95783 0.00000 0.00002 0.00001 0.00003 1.95785 A9 2.01097 -0.00001 0.00000 -0.00001 -0.00001 2.01096 A10 2.15117 0.00000 0.00001 0.00000 0.00001 2.15118 A11 2.12102 0.00000 -0.00001 0.00001 -0.00000 2.12102 A12 1.92541 -0.00000 0.00002 -0.00002 -0.00000 1.92541 A13 2.21643 0.00001 -0.00001 0.00003 0.00002 2.21646 A14 2.14134 -0.00001 -0.00001 -0.00001 -0.00002 2.14132 A15 1.95636 0.00000 0.00000 -0.00000 -0.00000 1.95636 A16 1.87815 -0.00000 0.00002 -0.00002 0.00000 1.87815 A17 1.90963 0.00000 0.00002 0.00002 0.00004 1.90967 A18 1.92165 0.00000 0.00000 -0.00000 -0.00000 1.92165 A19 1.88379 -0.00000 -0.00005 0.00001 -0.00004 1.88376 A20 1.91423 -0.00000 0.00000 -0.00001 -0.00000 1.91423 A21 1.83772 0.00000 -0.00003 -0.00005 -0.00007 1.83765 A22 1.95296 0.00000 -0.00002 0.00003 0.00002 1.95298 A23 1.95767 -0.00000 -0.00000 -0.00003 -0.00003 1.95764 A24 1.93272 -0.00000 0.00007 -0.00001 0.00006 1.93278 A25 1.94412 -0.00001 0.00008 -0.00005 0.00003 1.94415 A26 1.84105 0.00001 -0.00009 0.00010 0.00000 1.84105 A27 2.09301 0.00001 -0.00002 0.00005 0.00003 2.09304 A28 2.12445 -0.00001 0.00001 -0.00003 -0.00002 2.12444 A29 2.06423 -0.00000 0.00001 -0.00002 -0.00002 2.06421 A30 2.07644 0.00001 -0.00002 0.00002 0.00001 2.07644 A31 2.13716 -0.00001 -0.00005 -0.00002 -0.00007 2.13708 A32 2.06776 0.00000 0.00007 0.00000 0.00007 2.06783 A33 2.06555 -0.00000 0.00001 0.00000 0.00001 2.06556 A34 2.09029 0.00001 -0.00001 0.00001 0.00000 2.09029 A35 2.12581 -0.00000 -0.00000 -0.00001 -0.00001 2.12580 A36 2.06787 0.00000 0.00001 0.00001 0.00003 2.06790 A37 2.06674 -0.00000 -0.00002 -0.00002 -0.00004 2.06670 A38 2.14674 0.00000 0.00000 0.00001 0.00001 2.14675 A39 2.09463 -0.00001 -0.00003 -0.00002 -0.00005 2.09458 A40 2.05403 -0.00001 0.00000 -0.00005 -0.00005 2.05398 A41 2.09584 0.00000 -0.00002 0.00000 -0.00002 2.09582 A42 2.13257 0.00001 0.00003 0.00003 0.00006 2.13263 A43 2.22950 0.00000 -0.00001 0.00001 0.00000 2.22950 A44 2.04272 -0.00000 -0.00003 -0.00001 -0.00003 2.04269 A45 2.01090 0.00000 0.00004 -0.00000 0.00003 2.01093 A46 1.96709 -0.00000 -0.00001 -0.00001 -0.00002 1.96707 A47 2.19019 -0.00000 -0.00002 0.00000 -0.00001 2.19018 A48 2.12465 0.00000 0.00002 0.00000 0.00003 2.12468 A49 1.94786 0.00001 0.00000 0.00002 0.00002 1.94788 A50 2.09979 -0.00000 -0.00002 -0.00001 -0.00003 2.09976 A51 2.23551 -0.00000 0.00002 -0.00001 0.00001 2.23553 A52 1.99740 -0.00001 0.00000 -0.00001 -0.00001 1.99738 A53 2.09689 0.00000 -0.00001 0.00001 -0.00000 2.09689 A54 2.18884 0.00000 0.00001 0.00001 0.00002 2.18886 A55 2.12285 -0.00000 0.00002 0.00000 0.00003 2.12287 A56 2.08030 -0.00000 -0.00001 -0.00001 -0.00002 2.08029 A57 2.08003 0.00000 -0.00001 0.00000 -0.00001 2.08002 A58 2.10537 -0.00000 0.00001 -0.00000 0.00001 2.10537 A59 2.10810 0.00000 0.00002 0.00000 0.00002 2.10813 A60 2.06970 -0.00000 -0.00003 -0.00000 -0.00003 2.06967 A61 2.08953 -0.00000 0.00000 -0.00000 -0.00000 2.08953 A62 2.10005 -0.00000 -0.00000 0.00000 -0.00000 2.10005 A63 2.09360 0.00000 0.00000 0.00000 0.00001 2.09361 A64 2.09643 0.00000 -0.00000 0.00000 0.00000 2.09643 A65 2.09228 -0.00000 -0.00001 -0.00000 -0.00001 2.09227 A66 2.09447 -0.00000 0.00001 -0.00000 0.00001 2.09448 A67 2.08904 -0.00000 -0.00000 -0.00000 -0.00000 2.08903 A68 2.09323 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 -0.00000 0.00000 -0.00000 2.10091 A70 2.10597 0.00000 0.00001 0.00000 0.00001 2.10598 A71 2.07801 0.00000 -0.00001 0.00000 -0.00001 2.07800 A72 2.09920 -0.00000 0.00000 -0.00000 -0.00000 2.09920 A73 3.14112 -0.00000 -0.00002 0.00000 -0.00001 3.14111 A74 3.14141 -0.00000 0.00001 -0.00007 -0.00006 3.14134 D1 -0.00527 0.00000 -0.00005 0.00006 0.00001 -0.00526 D2 3.08298 -0.00000 -0.00012 0.00003 -0.00009 3.08288 D3 -0.00007 -0.00000 0.00006 -0.00005 0.00000 -0.00006 D4 3.13440 0.00000 0.00018 -0.00003 0.00016 3.13456 D5 -2.86703 -0.00000 -0.00051 -0.00006 -0.00057 -2.86759 D6 -0.76624 -0.00001 -0.00045 -0.00008 -0.00053 -0.76677 D7 1.29888 0.00000 -0.00058 0.00005 -0.00053 1.29835 D8 0.00255 -0.00000 0.00004 -0.00007 -0.00003 0.00252 D9 3.13684 0.00000 0.00002 -0.00001 0.00000 3.13684 D10 -0.00538 0.00000 -0.00002 0.00005 0.00004 -0.00534 D11 3.13692 0.00000 -0.00001 0.00002 0.00001 3.13694 D12 -0.00461 -0.00000 0.00003 -0.00001 0.00001 -0.00459 D13 -3.10645 -0.00000 -0.00006 -0.00001 -0.00008 -3.10652 D14 0.00126 0.00000 -0.00004 0.00005 0.00001 0.00127 D15 -3.13318 -0.00000 -0.00002 -0.00000 -0.00002 -3.13320 D16 0.00663 -0.00000 -0.00000 -0.00003 -0.00003 0.00660 D17 -3.13563 -0.00000 -0.00001 0.00000 -0.00001 -3.13564 D18 3.10425 -0.00000 0.00009 -0.00002 0.00007 3.10432 D19 -0.03802 0.00000 0.00008 0.00001 0.00009 -0.03793 D20 1.78224 0.00000 0.00004 0.00001 0.00005 1.78229 D21 -0.33307 -0.00000 0.00003 0.00003 0.00005 -0.33302 D22 -2.41188 0.00000 -0.00000 0.00003 0.00003 -2.41185 D23 -1.31108 0.00000 -0.00006 0.00000 -0.00006 -1.31114 D24 2.85680 -0.00000 -0.00008 0.00002 -0.00006 2.85674 D25 0.77799 0.00000 -0.00011 0.00003 -0.00008 0.77791 D26 0.00934 -0.00000 0.00002 -0.00005 -0.00003 0.00932 D27 -3.08118 0.00000 0.00009 -0.00002 0.00008 -3.08111 D28 -0.00957 -0.00000 0.00002 0.00001 0.00003 -0.00954 D29 -3.14115 -0.00000 -0.00005 0.00001 -0.00004 -3.14119 D30 1.14611 0.00000 0.00001 -0.00003 -0.00001 1.14610 D31 -0.96795 0.00000 0.00001 -0.00003 -0.00002 -0.96797 D32 -3.01098 -0.00000 0.00004 -0.00012 -0.00008 -3.01106 D33 -3.04702 0.00000 0.00004 -0.00005 -0.00001 -3.04703 D34 1.12210 0.00000 0.00004 -0.00006 -0.00002 1.12208 D35 -0.92093 -0.00001 0.00006 -0.00014 -0.00008 -0.92101 D36 -0.95801 0.00000 0.00002 -0.00006 -0.00004 -0.95805 D37 -3.07207 0.00000 0.00002 -0.00006 -0.00004 -3.07212 D38 1.16808 -0.00001 0.00004 -0.00015 -0.00010 1.16798 D39 -0.04547 0.00000 0.00020 -0.00015 0.00004 -0.04543 D40 -3.12727 0.00000 0.00020 -0.00010 0.00010 -3.12717 D41 1.99898 0.00000 0.00020 -0.00020 0.00000 1.99898 D42 -1.08282 0.00000 0.00020 -0.00015 0.00006 -1.08276 D43 -2.17875 -0.00000 0.00027 -0.00021 0.00007 -2.17868 D44 1.02264 0.00000 0.00028 -0.00016 0.00012 1.02276 D45 0.09353 0.00000 0.00020 0.00021 0.00041 0.09393 D46 -3.03533 -0.00000 0.00020 0.00012 0.00032 -3.03501 D47 -1.96143 0.00001 0.00018 0.00032 0.00050 -1.96093 D48 1.19290 0.00000 0.00018 0.00023 0.00042 1.19331 D49 2.22378 0.00001 0.00011 0.00030 0.00041 2.22419 D50 -0.90508 0.00000 0.00012 0.00021 0.00033 -0.90475 D51 -3.10680 -0.00000 0.00007 0.00001 0.00008 -3.10671 D52 -0.03131 0.00000 0.00005 0.00008 0.00013 -0.03118 D53 -0.02295 -0.00000 0.00007 -0.00004 0.00003 -0.02292 D54 3.05253 0.00000 0.00004 0.00003 0.00008 3.05261 D55 0.05930 0.00000 -0.00022 0.00025 0.00003 0.05932 D56 -3.12382 0.00000 -0.00009 -0.00012 -0.00021 -3.12403 D57 -3.02345 0.00000 -0.00021 0.00029 0.00008 -3.02337 D58 0.07661 0.00000 -0.00008 -0.00008 -0.00016 0.07645 D59 3.13968 -0.00000 0.00011 -0.00006 0.00004 3.13972 D60 -0.06157 0.00000 -0.00003 0.00011 0.00008 -0.06149 D61 0.06155 -0.00000 0.00014 -0.00013 0.00000 0.06155 D62 -3.13970 -0.00000 -0.00000 0.00005 0.00004 -3.13966 D63 -3.10814 0.00000 -0.00013 0.00010 -0.00002 -3.10817 D64 0.09654 0.00000 -0.00012 0.00005 -0.00007 0.09647 D65 0.09393 -0.00000 0.00001 -0.00007 -0.00006 0.09387 D66 -2.98457 -0.00000 0.00002 -0.00013 -0.00010 -2.98468 D67 -0.04028 -0.00000 -0.00003 -0.00004 -0.00007 -0.04034 D68 3.03515 -0.00000 -0.00004 0.00001 -0.00002 3.03513 D69 3.05450 -0.00000 0.00020 -0.00026 -0.00006 3.05444 D70 -0.04459 0.00000 0.00006 0.00012 0.00018 -0.04441 D71 0.08533 -0.00000 0.00024 -0.00014 0.00009 0.08542 D72 -3.11413 -0.00000 0.00016 -0.00018 -0.00003 -3.11415 D73 -3.06880 -0.00000 0.00023 -0.00006 0.00018 -3.06863 D74 0.01493 -0.00000 0.00015 -0.00009 0.00006 0.01498 D75 0.00547 0.00000 -0.00006 0.00004 -0.00002 0.00545 D76 3.13644 0.00000 0.00002 0.00004 0.00006 3.13649 D77 -3.12831 -0.00000 -0.00020 0.00001 -0.00019 -3.12850 D78 0.00266 -0.00000 -0.00012 0.00000 -0.00011 0.00254 D79 -3.08180 -0.00000 -0.00152 -0.00005 -0.00158 -3.08337 D80 0.06007 -0.00000 -0.00149 -0.00007 -0.00155 0.05852 D81 0.07098 -0.00000 -0.00161 -0.00005 -0.00166 0.06933 D82 -3.07033 -0.00000 -0.00157 -0.00007 -0.00164 -3.07197 D83 -3.13876 -0.00000 -0.00001 -0.00001 -0.00002 -3.13878 D84 0.00809 -0.00000 -0.00013 -0.00002 -0.00014 0.00795 D85 0.00256 -0.00000 -0.00005 0.00000 -0.00004 0.00252 D86 -3.13378 -0.00000 -0.00017 0.00000 -0.00016 -3.13394 D87 3.13905 0.00000 0.00001 0.00001 0.00002 3.13908 D88 -0.00139 0.00000 0.00000 0.00001 0.00002 -0.00138 D89 -0.00227 0.00000 0.00005 -0.00001 0.00004 -0.00223 D90 3.14047 0.00000 0.00004 -0.00000 0.00004 3.14050 D91 -0.00094 -0.00000 0.00002 -0.00000 0.00002 -0.00092 D92 -3.14080 -0.00000 -0.00003 -0.00000 -0.00003 -3.14083 D93 3.13551 0.00000 0.00013 0.00000 0.00013 3.13564 D94 -0.00435 0.00000 0.00009 0.00000 0.00009 -0.00426 D95 -0.00100 0.00000 0.00001 0.00000 0.00002 -0.00098 D96 3.14124 0.00000 -0.00000 0.00001 0.00000 3.14124 D97 3.13886 0.00000 0.00006 0.00000 0.00006 3.13892 D98 -0.00208 0.00000 0.00004 0.00001 0.00004 -0.00203 D99 0.00129 -0.00000 -0.00001 -0.00000 -0.00002 0.00127 D100 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00001 -0.00000 -3.14096 D102 -0.00011 0.00000 0.00001 0.00000 0.00001 -0.00009 D103 0.00036 0.00000 -0.00002 0.00001 -0.00001 0.00035 D104 3.14080 0.00000 -0.00001 0.00000 -0.00000 3.14079 D105 -3.14049 -0.00000 -0.00003 -0.00000 -0.00003 -3.14051 D106 -0.00005 -0.00000 -0.00002 -0.00000 -0.00002 -0.00007 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004140 0.000006 NO RMS Displacement 0.000761 0.000004 NO Predicted change in Energy=-2.099872D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197563 5.351042 7.722964 2 9 0 -0.353389 7.413152 1.492025 3 9 0 2.971437 10.153359 4.811089 4 8 0 2.745741 5.923507 5.048023 5 1 0 1.799441 5.735574 4.992979 6 7 0 5.145307 6.096318 1.609714 7 7 0 4.903832 8.154899 2.514788 8 7 0 4.750728 7.199978 3.457216 9 7 0 1.891892 7.721158 8.747747 10 7 0 -0.118240 9.161338 15.934442 11 6 0 5.138756 7.442682 1.428778 12 6 0 4.892888 5.982698 2.899658 13 6 0 4.429940 7.545845 4.817695 14 6 0 2.934464 7.314934 5.139581 15 6 0 2.024070 8.094933 4.133372 16 6 0 1.199988 7.392008 3.249196 17 6 0 0.432853 8.101751 2.337776 18 6 0 0.406450 9.498476 2.327627 19 6 0 1.253514 10.179038 3.178799 20 6 0 2.058668 9.486798 4.039757 21 6 0 2.584191 7.837728 6.474710 22 6 0 2.216777 7.116751 7.596729 23 6 0 1.755517 5.499220 9.343993 24 6 0 1.640056 6.842438 9.726659 25 6 0 1.265139 7.317561 11.067311 26 6 0 1.062141 6.429324 12.131450 27 6 0 0.706141 6.899407 13.385169 28 6 0 0.548556 8.275931 13.591779 29 6 0 0.751420 9.173380 12.534767 30 6 0 1.106691 8.692890 11.285590 31 6 0 0.180841 8.764675 14.884056 32 1 0 5.318254 7.913377 0.471603 33 1 0 4.805119 5.067368 3.466711 34 1 0 1.181714 6.309346 3.207602 35 1 0 -0.323538 9.998631 1.691859 36 1 0 2.602470 8.915193 6.602965 37 1 0 1.592025 4.616994 9.947997 38 1 0 1.184622 5.360473 11.993520 39 1 0 0.550930 6.207469 14.205583 40 1 0 0.629104 10.238565 12.698172 41 1 0 1.265250 9.378681 10.460983 42 1 0 4.685590 8.593756 4.959949 43 1 0 5.020091 6.927353 5.498615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.041608 0.000000 3 F 5.669228 5.438694 0.000000 4 O 2.789897 4.946592 4.242490 0.000000 5 H 2.785531 4.439101 4.574219 0.966350 0.000000 6 N 6.827625 5.655401 5.606612 4.196398 4.771943 7 N 6.504660 5.406904 3.605689 4.006712 4.651000 8 N 5.304132 5.473521 3.704229 2.860073 3.634988 9 N 2.600205 7.601424 4.751662 4.201019 4.248455 10 N 9.343965 14.549738 11.587027 11.713243 11.624499 11 C 7.255505 5.492588 4.846140 4.597102 5.173854 12 C 5.561299 5.617033 4.973929 3.037962 3.743324 13 C 4.270979 5.827343 2.987709 2.349800 3.198020 14 C 3.327726 4.911648 2.857610 1.407149 1.950422 15 C 4.521527 3.618542 2.365148 2.464241 2.521102 16 C 5.017499 2.345437 3.633539 2.789557 2.478688 17 C 6.299274 1.344484 4.095215 4.176079 3.810047 18 C 7.036970 2.371531 3.629823 5.064903 4.817048 19 C 6.697029 3.616278 2.369871 4.881627 4.830491 20 C 5.539836 4.075410 1.368358 3.766392 3.879112 21 C 2.809133 5.799723 2.877454 2.392859 2.688942 22 C 1.770320 6.630310 4.189307 2.863484 2.976800 23 C 1.686741 8.352486 6.609590 4.428986 4.357650 24 C 2.559272 8.491687 6.074340 4.894549 4.863978 25 C 3.990146 9.711584 7.077677 6.353534 6.299656 26 C 4.678315 10.778173 8.432173 7.298308 7.209901 27 C 6.056595 11.951293 9.446407 8.638307 8.542755 28 C 6.761449 12.163960 9.300301 9.130021 9.053037 29 C 6.313086 11.236599 8.095927 8.401805 8.354366 30 C 5.005023 9.984161 6.894158 7.018775 6.987315 31 C 8.185433 13.470654 10.544218 10.554549 10.470374 32 H 8.299790 5.784377 5.418138 5.614359 6.129251 33 H 4.999551 6.001024 5.571090 2.733964 3.436581 34 H 4.726393 2.553063 4.533290 2.445854 1.974429 35 H 8.020614 2.593362 4.539868 6.106631 5.794660 36 H 3.757861 6.092202 2.209075 3.374693 3.653339 37 H 2.419974 9.116282 7.677365 5.200748 5.083940 38 H 4.389054 10.810197 8.817697 7.141011 7.037491 39 H 6.743087 12.802579 10.473081 9.421186 9.308789 40 H 7.148471 11.598533 8.227992 9.034637 9.000923 41 H 4.958612 9.323385 5.952520 6.590161 6.592166 42 H 4.933530 6.229898 2.322250 3.301666 4.062038 43 H 3.924175 6.720346 3.882885 2.526540 3.471108 6 7 8 9 10 6 N 0.000000 7 N 2.261686 0.000000 8 N 2.187927 1.350365 0.000000 9 N 8.011013 6.936115 6.036082 0.000000 10 N 15.565896 14.363887 13.536431 7.600220 0.000000 11 C 1.358483 1.319795 2.079431 8.011677 15.524306 12 C 1.319311 2.206061 1.346422 6.799144 14.322038 13 C 3.592217 2.428765 1.439941 4.681638 12.119317 14 C 4.339679 3.387254 2.478383 3.777676 11.369135 15 C 4.483908 3.304004 2.948355 4.631375 12.041261 16 C 4.464556 3.852248 3.562009 5.551678 12.875703 17 C 5.172916 4.474798 4.550867 6.584935 13.649021 18 C 5.877657 4.697518 5.042997 6.825198 13.621101 19 C 5.854629 4.226449 4.602480 6.120610 12.869493 20 C 5.189201 3.492054 3.579956 5.030951 12.096627 21 C 5.767149 4.600251 3.769068 2.378984 9.926813 22 C 6.742547 5.841588 4.854215 1.340037 8.896634 23 C 8.465594 7.975121 6.820411 2.304585 7.768919 24 C 8.872896 8.024081 7.007855 1.339343 6.856054 25 C 10.295304 9.332035 8.371182 2.436409 5.385371 26 C 11.291151 10.498400 9.457374 3.715747 4.829073 27 C 12.610016 11.720156 10.724424 4.856641 3.506384 28 C 13.017324 11.903058 11.023850 5.057368 2.591647 29 C 12.170923 10.894027 10.113887 4.213211 3.509166 30 C 10.801629 9.572601 8.763060 2.828684 4.830293 31 C 14.421312 13.254330 12.405838 6.455302 1.161939 32 H 2.151026 2.098734 3.121684 8.959434 16.438135 33 H 2.150094 3.232452 2.133324 6.589296 14.015861 34 H 4.278866 4.211914 3.686922 5.761143 13.107105 35 H 6.718859 5.603745 6.057816 7.738253 14.268651 36 H 6.272530 4.752631 4.177644 2.555529 9.723134 37 H 9.183746 8.873411 7.666775 3.341610 7.708022 38 H 11.137861 10.558774 9.432358 4.075305 5.628044 39 H 13.408079 12.625963 11.582347 5.820431 3.487418 40 H 12.669184 11.239051 10.564850 4.851580 3.491760 41 H 10.206553 8.824904 8.120841 2.464801 5.649782 42 H 4.203881 2.493800 2.050626 4.786814 11.993266 43 H 3.978674 3.228561 2.077062 4.579587 11.844815 11 12 13 14 15 11 C 0.000000 12 C 2.086982 0.000000 13 C 3.463787 2.517264 0.000000 14 C 4.318018 3.259990 1.547055 0.000000 15 C 4.176305 3.770107 2.560861 1.565143 0.000000 16 C 4.339399 3.968103 3.593946 2.566691 1.398206 17 C 4.837993 4.969710 4.736638 3.837610 2.399205 18 C 5.237264 5.728529 5.118757 4.366440 2.801310 19 C 5.064121 5.561675 4.439523 3.856598 2.418358 20 C 4.525766 4.648801 3.161553 2.587204 1.395439 21 C 5.669505 4.642437 2.497536 1.475999 2.421106 22 C 6.832848 5.523598 3.578442 2.567475 3.604001 23 C 8.824623 7.183752 5.641683 4.729039 5.827556 24 C 9.025299 7.611046 5.690006 4.789575 5.744656 25 C 10.388545 9.036204 7.008979 6.158298 7.018532 26 C 11.497516 10.005003 8.128943 7.292197 8.226106 27 C 12.763170 11.327627 9.364090 8.551480 9.421357 28 C 13.027003 11.766630 9.621991 8.834915 9.574516 29 C 12.065945 10.962096 8.702505 7.931474 8.565403 30 C 10.722747 9.591887 7.361614 6.558425 7.235562 31 C 14.400455 13.174544 10.994182 10.229320 10.928095 32 H 1.081646 3.131120 4.451146 5.275472 4.928810 33 H 3.147475 1.080315 2.847589 3.368886 4.164711 34 H 4.484066 3.738227 3.830444 2.795690 2.180581 35 H 6.036451 6.693101 6.195366 5.450101 3.885398 36 H 5.947541 5.249764 2.898612 2.193750 2.665757 37 H 9.650953 7.901894 6.553773 5.674671 6.789152 38 H 11.471031 9.840566 8.173152 7.338825 8.364441 39 H 13.631605 12.113095 10.245508 9.439285 10.352879 40 H 12.456049 11.502310 9.154180 8.425829 8.938506 41 H 10.016629 9.047989 6.724675 5.946650 6.500960 42 H 3.741590 3.332476 1.087984 2.175798 2.831209 43 H 4.104049 2.768236 1.092915 2.151502 3.493319 16 17 18 19 20 16 C 0.000000 17 C 1.386693 0.000000 18 C 2.432323 1.397011 0.000000 19 C 2.788432 2.386614 1.380281 0.000000 20 C 2.398012 2.731002 2.379359 1.367010 0.000000 21 C 3.538167 4.670352 4.969802 4.256226 2.987407 22 C 4.473329 5.639965 6.059153 5.461097 4.277169 23 C 6.406076 7.590104 8.188004 7.756436 6.642860 24 C 6.515614 7.592023 7.957512 7.359129 6.285598 25 C 7.818741 8.804115 9.048525 8.391471 7.397418 26 C 8.935335 9.955354 10.293909 9.708086 8.707280 27 C 10.159945 11.115989 11.362843 10.734317 9.790845 28 C 10.400707 11.255945 11.331192 10.608907 9.746166 29 C 9.465534 10.258095 10.218141 9.423247 8.600717 30 C 8.141538 8.992602 9.021331 8.243194 7.351099 31 C 11.759798 12.566310 12.579876 11.839092 11.029348 32 H 4.994693 5.233090 5.484814 5.383701 5.082546 33 H 4.295140 5.440467 6.346693 6.231047 5.234762 34 H 1.083615 2.128404 3.397931 3.870464 3.399666 35 H 3.397192 2.141843 1.089605 2.175002 3.383712 36 H 3.941423 4.853943 4.841615 3.891259 2.681881 37 H 7.261428 8.450010 9.127129 8.767722 7.670727 38 H 8.977226 10.065444 10.543154 10.046025 9.002936 39 H 11.039331 12.018615 12.326291 11.741250 10.787553 40 H 9.884935 10.580279 10.399303 9.540015 8.807778 41 H 7.480709 8.264982 8.179448 7.326043 6.470962 42 H 4.064517 5.020323 5.104770 4.179086 2.923183 43 H 4.457463 5.693230 6.160481 5.490182 4.177206 21 22 23 24 25 21 C 0.000000 22 C 1.383376 0.000000 23 C 3.793165 2.425303 0.000000 24 C 3.529471 2.223613 1.401427 0.000000 25 C 4.806501 3.604286 2.552775 1.470935 0.000000 26 C 6.024861 4.729634 3.019235 2.507522 1.400916 27 C 7.222324 5.986258 4.403728 3.776259 2.420702 28 C 7.415423 6.329872 5.216374 4.264437 2.793725 29 C 6.470496 5.546279 4.968773 3.756120 2.421033 30 C 5.104790 4.162234 3.793455 2.477683 1.401528 31 C 8.795023 7.743760 6.620809 5.694124 4.223433 32 H 6.596826 7.811607 9.861062 10.016592 11.360095 33 H 4.653544 5.287394 6.635436 7.235706 8.681241 34 H 3.869998 4.581233 6.216176 6.556857 7.924549 35 H 6.000005 7.044567 9.117144 8.852981 9.879834 36 H 1.085225 2.090626 4.460878 3.870403 4.926588 37 H 4.839550 3.488203 1.081607 2.236939 2.941561 38 H 6.209094 4.845784 2.713884 2.746324 2.166688 39 H 8.158327 6.875957 5.058429 4.652971 3.404578 40 H 6.951105 6.187984 5.914449 4.624456 3.405365 41 H 4.472641 3.771694 4.066724 2.666878 2.148453 42 H 2.698510 3.902460 6.114026 5.921479 7.115337 43 H 2.777616 3.506640 5.242512 5.413705 6.727726 26 27 28 29 30 26 C 0.000000 27 C 1.385469 0.000000 28 C 2.409624 1.400835 0.000000 29 C 2.790888 2.428206 1.401371 0.000000 30 C 2.416856 2.790206 2.409123 1.384750 0.000000 31 C 3.715831 2.449863 1.429709 2.451889 3.716357 32 H 12.500758 13.749906 13.964973 12.960074 11.631304 33 H 9.536378 10.887322 11.442473 10.748091 9.378574 34 H 8.925456 10.205744 10.587704 9.766466 8.422636 35 H 11.119583 12.140796 12.055552 10.927270 9.787247 36 H 6.254303 7.325145 7.312369 6.219271 4.920747 37 H 2.886657 4.219994 5.268187 5.306473 4.317132 38 H 1.084651 2.129306 3.385100 3.875418 3.407673 39 H 2.147693 1.084412 2.157614 3.410051 3.874603 40 H 3.875437 3.409967 2.157997 1.084565 2.147694 41 H 3.395648 3.874308 3.395819 2.146334 1.084172 42 H 8.321333 9.470542 9.577293 8.555205 7.268568 43 H 7.740020 8.989365 9.344121 8.530746 7.205616 31 32 33 34 35 31 C 0.000000 32 H 15.324377 0.000000 33 H 12.861174 4.163382 0.000000 34 H 11.973720 5.212444 3.839103 0.000000 35 H 13.259378 6.137355 7.332842 4.263107 0.000000 36 H 8.629219 6.780318 5.430792 4.509709 5.818447 37 H 6.599953 10.702942 7.248026 6.961705 10.039682 38 H 4.577266 12.504352 9.268246 8.837009 11.397863 39 H 2.671441 14.637613 11.606952 11.016527 13.104614 40 H 2.674207 13.299760 11.375423 10.286645 11.050069 41 H 4.595272 10.879415 8.946392 7.876505 8.933427 42 H 10.899995 4.583496 3.831378 4.535019 6.143733 43 H 10.718237 5.131471 2.763039 4.512628 7.244206 36 37 38 39 40 36 H 0.000000 37 H 5.539382 0.000000 38 H 6.610931 2.214251 0.000000 39 H 8.327088 4.662674 2.451977 0.000000 40 H 6.541945 6.331883 4.959930 4.304432 0.000000 41 H 4.109414 4.800375 4.301298 4.958717 2.479737 42 H 2.672492 7.089810 8.496000 10.405361 8.890476 43 H 3.319034 6.073417 7.703877 9.813406 9.059719 41 42 43 41 H 0.000000 42 H 6.525045 0.000000 43 H 6.688269 1.782961 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167930 0.0585068 0.0554158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5484613532 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.001093 -0.000554 0.000257 Rot= 1.000000 0.000009 -0.000003 -0.000039 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2862. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3459 1166. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2862. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 1947 1831. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702375 A.U. after 7 cycles NFock= 7 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 -0.000007699 0.000002067 0.000010501 2 9 -0.000002648 -0.000006539 -0.000004876 3 9 -0.000007677 -0.000006104 -0.000000917 4 8 -0.000005267 -0.000012568 -0.000000363 5 1 0.000002980 0.000001500 0.000000900 6 7 0.000002059 -0.000001448 -0.000010932 7 7 -0.000001759 -0.000005868 -0.000006192 8 7 0.000004458 -0.000005348 -0.000001949 9 7 0.000000675 0.000000958 -0.000001810 10 7 0.000003163 0.000001117 0.000002262 11 6 -0.000000832 0.000011194 -0.000003087 12 6 -0.000006150 0.000005840 0.000010713 13 6 -0.000002730 -0.000004139 0.000009764 14 6 -0.000030204 0.000031849 -0.000004563 15 6 0.000015851 -0.000025320 0.000005619 16 6 0.000003838 0.000008455 -0.000003543 17 6 -0.000001347 0.000008714 0.000002552 18 6 -0.000005336 -0.000006628 -0.000000114 19 6 -0.000002510 -0.000001424 0.000007408 20 6 0.000010849 0.000008128 -0.000007117 21 6 0.000007100 -0.000012991 -0.000003246 22 6 0.000010680 0.000000379 0.000000867 23 6 0.000009889 -0.000002434 -0.000016700 24 6 -0.000005409 0.000005240 0.000014815 25 6 0.000001636 0.000005880 -0.000001688 26 6 0.000003541 -0.000002807 -0.000008499 27 6 -0.000000522 0.000007217 0.000008941 28 6 0.000005015 -0.000005708 -0.000005496 29 6 -0.000001166 0.000005162 0.000006602 30 6 0.000004245 -0.000009450 -0.000005309 31 6 -0.000002276 0.000000932 0.000000971 32 1 -0.000001139 -0.000000931 -0.000002840 33 1 -0.000000415 0.000002004 0.000002847 34 1 -0.000002603 -0.000001427 0.000005812 35 1 -0.000002925 -0.000002368 -0.000000302 36 1 -0.000006074 0.000002704 0.000000554 37 1 0.000002048 -0.000002030 0.000000175 38 1 0.000001018 0.000000588 0.000000693 39 1 0.000002518 0.000000528 -0.000000342 40 1 0.000000991 -0.000001057 -0.000000355 41 1 -0.000000083 0.000001409 -0.000000111 42 1 0.000002071 0.000002252 -0.000001788 43 1 0.000002144 0.000002470 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031849 RMS 0.000007056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020906 RMS 0.000003463 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= -2.75D-08 DEPred=-2.10D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 3.57D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00271 0.00347 0.00896 0.01129 Eigenvalues --- 0.01207 0.01508 0.01551 0.01731 0.01742 Eigenvalues --- 0.01797 0.01835 0.02009 0.02039 0.02074 Eigenvalues --- 0.02075 0.02083 0.02137 0.02142 0.02179 Eigenvalues --- 0.02181 0.02194 0.02209 0.02215 0.02230 Eigenvalues --- 0.02301 0.02319 0.02364 0.02423 0.02497 Eigenvalues --- 0.02536 0.02563 0.02576 0.03989 0.04499 Eigenvalues --- 0.05526 0.06156 0.06488 0.06906 0.07449 Eigenvalues --- 0.08158 0.08396 0.09536 0.12356 0.12983 Eigenvalues --- 0.15654 0.15870 0.15982 0.15990 0.16002 Eigenvalues --- 0.16003 0.16007 0.16023 0.16061 0.16111 Eigenvalues --- 0.16447 0.17883 0.20197 0.21747 0.22044 Eigenvalues --- 0.22452 0.23000 0.23598 0.23707 0.23829 Eigenvalues --- 0.23997 0.24083 0.24442 0.24942 0.24979 Eigenvalues --- 0.25032 0.25067 0.25475 0.25874 0.26313 Eigenvalues --- 0.27850 0.28752 0.31665 0.32605 0.34351 Eigenvalues --- 0.34697 0.34870 0.34960 0.35192 0.35322 Eigenvalues --- 0.35371 0.35404 0.35450 0.35529 0.35753 Eigenvalues --- 0.35827 0.35872 0.36632 0.37033 0.39112 Eigenvalues --- 0.40528 0.41139 0.41426 0.41857 0.42471 Eigenvalues --- 0.43436 0.44536 0.44622 0.45574 0.46312 Eigenvalues --- 0.46674 0.46835 0.46981 0.47710 0.49225 Eigenvalues --- 0.49404 0.50834 0.51662 0.52347 0.54024 Eigenvalues --- 0.54376 0.54883 0.55885 0.56787 0.57898 Eigenvalues --- 0.61105 0.69585 1.27014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.24697221D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.44352 -0.44352 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00047569 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34542 -0.00000 0.00003 0.00000 0.00004 3.34546 R2 3.18748 -0.00001 0.00000 -0.00003 -0.00003 3.18745 R3 2.54071 0.00001 -0.00001 0.00001 0.00000 2.54071 R4 2.58582 -0.00001 0.00003 0.00000 0.00003 2.58585 R5 1.82614 -0.00000 -0.00001 -0.00000 -0.00001 1.82612 R6 2.65913 0.00001 0.00003 0.00004 0.00007 2.65920 R7 2.56716 0.00000 0.00001 0.00001 0.00001 2.56718 R8 2.49314 0.00001 -0.00001 0.00001 -0.00000 2.49313 R9 2.55182 0.00001 0.00000 0.00000 0.00001 2.55183 R10 2.49405 -0.00000 -0.00001 -0.00000 -0.00001 2.49404 R11 2.54437 -0.00001 0.00001 -0.00001 0.00000 2.54437 R12 2.72109 0.00001 -0.00001 0.00001 -0.00000 2.72109 R13 2.53230 0.00000 -0.00001 0.00000 -0.00001 2.53229 R14 2.53099 0.00000 0.00000 -0.00000 -0.00000 2.53099 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04401 0.00000 -0.00000 0.00000 -0.00000 2.04401 R17 2.04150 0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92351 0.00001 -0.00001 0.00002 0.00001 2.92352 R19 2.05599 0.00000 -0.00000 0.00000 0.00000 2.05599 R20 2.06531 0.00000 -0.00001 -0.00000 -0.00001 2.06530 R21 2.95769 -0.00002 -0.00003 -0.00006 -0.00009 2.95760 R22 2.78923 -0.00001 0.00002 -0.00000 0.00001 2.78925 R23 2.64223 -0.00000 -0.00000 -0.00001 -0.00002 2.64221 R24 2.63700 0.00000 0.00000 0.00001 0.00001 2.63701 R25 2.62047 0.00000 -0.00000 0.00000 0.00000 2.62047 R26 2.04773 0.00000 -0.00000 0.00000 -0.00000 2.04773 R27 2.63997 -0.00001 0.00001 -0.00001 0.00001 2.63997 R28 2.60835 0.00001 0.00001 0.00001 0.00002 2.60837 R29 2.05906 0.00000 -0.00000 0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 -0.00001 -0.00001 -0.00002 2.58326 R31 2.61420 -0.00000 -0.00000 -0.00002 -0.00002 2.61418 R32 2.05078 0.00000 -0.00000 0.00000 -0.00000 2.05078 R33 2.64831 0.00001 -0.00000 0.00001 0.00001 2.64833 R34 2.04394 0.00000 -0.00000 0.00000 0.00000 2.04394 R35 2.77967 -0.00001 0.00001 -0.00001 -0.00000 2.77967 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64850 -0.00001 0.00001 -0.00000 0.00000 2.64851 R38 2.61816 0.00001 -0.00000 0.00001 0.00000 2.61816 R39 2.04969 -0.00000 -0.00001 -0.00000 -0.00001 2.04969 R40 2.64719 -0.00000 0.00000 -0.00000 0.00000 2.64720 R41 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R42 2.64821 -0.00000 0.00000 0.00000 0.00000 2.64821 R43 2.70176 0.00000 -0.00001 0.00000 -0.00001 2.70175 R44 2.61680 0.00001 -0.00001 0.00000 -0.00000 2.61679 R45 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 -0.00000 0.00000 -0.00000 2.04879 A1 1.55455 0.00000 -0.00001 -0.00001 -0.00001 1.55454 A2 1.90429 -0.00000 -0.00001 -0.00001 -0.00001 1.90428 A3 1.78713 -0.00000 0.00000 -0.00001 -0.00001 1.78713 A4 1.78529 0.00001 0.00000 0.00000 0.00000 1.78529 A5 1.91596 -0.00000 -0.00000 -0.00000 -0.00001 1.91596 A6 2.11156 0.00000 -0.00001 0.00000 -0.00001 2.11156 A7 2.25484 -0.00000 0.00001 0.00000 0.00001 2.25485 A8 1.95785 -0.00000 0.00001 -0.00001 0.00000 1.95786 A9 2.01096 -0.00001 -0.00000 0.00000 0.00000 2.01096 A10 2.15118 0.00000 0.00000 -0.00001 -0.00001 2.15118 A11 2.12102 0.00000 -0.00000 0.00001 0.00000 2.12102 A12 1.92541 0.00000 -0.00000 0.00001 0.00001 1.92542 A13 2.21646 0.00000 0.00001 0.00001 0.00002 2.21647 A14 2.14132 -0.00000 -0.00001 -0.00002 -0.00003 2.14129 A15 1.95636 0.00000 -0.00000 -0.00000 -0.00000 1.95636 A16 1.87815 -0.00000 0.00000 -0.00001 -0.00001 1.87814 A17 1.90967 0.00000 0.00002 0.00001 0.00002 1.90969 A18 1.92165 0.00000 -0.00000 0.00000 0.00000 1.92165 A19 1.88376 0.00000 -0.00002 0.00002 0.00000 1.88376 A20 1.91423 -0.00000 -0.00000 -0.00001 -0.00001 1.91422 A21 1.83765 0.00001 -0.00003 -0.00000 -0.00004 1.83761 A22 1.95298 -0.00000 0.00001 -0.00001 -0.00000 1.95298 A23 1.95764 -0.00000 -0.00001 -0.00004 -0.00005 1.95759 A24 1.93278 -0.00000 0.00003 -0.00002 0.00001 1.93279 A25 1.94415 -0.00001 0.00001 -0.00006 -0.00005 1.94410 A26 1.84105 0.00001 0.00000 0.00013 0.00013 1.84118 A27 2.09304 0.00001 0.00001 0.00001 0.00003 2.09306 A28 2.12444 -0.00000 -0.00001 0.00000 -0.00000 2.12443 A29 2.06421 -0.00000 -0.00001 -0.00001 -0.00002 2.06419 A30 2.07644 0.00000 0.00000 0.00001 0.00001 2.07645 A31 2.13708 -0.00001 -0.00003 -0.00003 -0.00006 2.13702 A32 2.06783 0.00000 0.00003 0.00002 0.00005 2.06788 A33 2.06556 -0.00000 0.00000 -0.00001 -0.00000 2.06556 A34 2.09029 0.00000 0.00000 0.00001 0.00001 2.09029 A35 2.12580 -0.00000 -0.00000 -0.00000 -0.00000 2.12580 A36 2.06790 -0.00000 0.00001 -0.00001 0.00000 2.06790 A37 2.06670 -0.00000 -0.00002 0.00000 -0.00001 2.06669 A38 2.14675 0.00000 0.00001 0.00001 0.00001 2.14676 A39 2.09458 0.00000 -0.00002 -0.00000 -0.00002 2.09455 A40 2.05398 -0.00000 -0.00002 -0.00000 -0.00002 2.05396 A41 2.09582 0.00000 -0.00001 0.00001 -0.00000 2.09582 A42 2.13263 -0.00000 0.00003 0.00001 0.00003 2.13266 A43 2.22950 0.00000 0.00000 -0.00002 -0.00001 2.22949 A44 2.04269 0.00000 -0.00002 0.00002 0.00000 2.04269 A45 2.01093 -0.00000 0.00002 -0.00000 0.00001 2.01095 A46 1.96707 0.00000 -0.00001 0.00001 -0.00000 1.96707 A47 2.19018 -0.00000 -0.00001 -0.00001 -0.00001 2.19016 A48 2.12468 0.00000 0.00001 0.00001 0.00002 2.12469 A49 1.94788 0.00000 0.00001 0.00001 0.00002 1.94790 A50 2.09976 -0.00000 -0.00001 -0.00001 -0.00002 2.09974 A51 2.23553 -0.00000 0.00001 -0.00001 -0.00000 2.23553 A52 1.99738 -0.00000 -0.00001 -0.00001 -0.00001 1.99737 A53 2.09689 0.00000 -0.00000 0.00000 0.00000 2.09689 A54 2.18886 0.00000 0.00001 0.00000 0.00001 2.18887 A55 2.12287 -0.00000 0.00001 -0.00001 0.00000 2.12288 A56 2.08029 0.00000 -0.00001 0.00000 -0.00000 2.08028 A57 2.08002 0.00000 -0.00000 0.00001 0.00000 2.08003 A58 2.10537 -0.00000 0.00000 -0.00001 -0.00000 2.10537 A59 2.10813 0.00000 0.00001 0.00000 0.00001 2.10814 A60 2.06967 0.00000 -0.00001 0.00000 -0.00001 2.06966 A61 2.08953 -0.00000 -0.00000 -0.00000 -0.00000 2.08952 A62 2.10005 -0.00000 -0.00000 -0.00000 -0.00001 2.10005 A63 2.09361 0.00000 0.00000 0.00001 0.00001 2.09362 A64 2.09643 0.00000 0.00000 0.00001 0.00001 2.09644 A65 2.09227 -0.00000 -0.00000 -0.00000 -0.00001 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 -0.00000 -0.00001 -0.00001 2.08903 A68 2.09324 0.00000 0.00000 0.00001 0.00001 2.09325 A69 2.10091 0.00000 -0.00000 0.00000 -0.00000 2.10091 A70 2.10598 0.00000 0.00000 -0.00000 0.00000 2.10599 A71 2.07800 0.00000 -0.00000 0.00001 0.00000 2.07800 A72 2.09920 -0.00000 -0.00000 -0.00000 -0.00001 2.09920 A73 3.14111 0.00000 -0.00001 -0.00000 -0.00001 3.14110 A74 3.14134 0.00000 -0.00003 0.00005 0.00002 3.14136 D1 -0.00526 -0.00000 0.00001 -0.00010 -0.00009 -0.00535 D2 3.08288 0.00000 -0.00004 -0.00003 -0.00007 3.08281 D3 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D4 3.13456 0.00000 0.00007 0.00002 0.00009 3.13465 D5 -2.86759 -0.00000 -0.00025 -0.00014 -0.00039 -2.86798 D6 -0.76677 -0.00001 -0.00024 -0.00017 -0.00041 -0.76718 D7 1.29835 0.00001 -0.00024 -0.00004 -0.00028 1.29807 D8 0.00252 0.00000 -0.00001 0.00002 0.00000 0.00252 D9 3.13684 0.00000 0.00000 0.00001 0.00002 3.13686 D10 -0.00534 -0.00000 0.00002 -0.00003 -0.00002 -0.00536 D11 3.13694 0.00000 0.00001 0.00000 0.00001 3.13694 D12 -0.00459 -0.00000 0.00001 -0.00003 -0.00003 -0.00462 D13 -3.10652 -0.00000 -0.00003 -0.00001 -0.00004 -3.10657 D14 0.00127 0.00000 0.00000 0.00001 0.00002 0.00128 D15 -3.13320 0.00000 -0.00001 0.00001 0.00000 -3.13320 D16 0.00660 0.00000 -0.00001 0.00004 0.00003 0.00663 D17 -3.13564 0.00000 -0.00000 0.00001 0.00001 -3.13564 D18 3.10432 0.00000 0.00003 0.00002 0.00005 3.10436 D19 -0.03793 -0.00000 0.00004 -0.00002 0.00002 -0.03790 D20 1.78229 -0.00000 0.00002 -0.00000 0.00002 1.78231 D21 -0.33302 -0.00000 0.00002 0.00001 0.00003 -0.33299 D22 -2.41185 0.00000 0.00001 0.00002 0.00003 -2.41181 D23 -1.31114 0.00000 -0.00003 0.00003 0.00000 -1.31114 D24 2.85674 -0.00000 -0.00003 0.00003 0.00001 2.85675 D25 0.77791 0.00000 -0.00003 0.00005 0.00001 0.77793 D26 0.00932 0.00000 -0.00001 0.00009 0.00008 0.00939 D27 -3.08111 -0.00000 0.00003 0.00002 0.00006 -3.08105 D28 -0.00954 -0.00000 0.00001 -0.00003 -0.00001 -0.00955 D29 -3.14119 -0.00000 -0.00002 -0.00004 -0.00006 -3.14125 D30 1.14610 0.00000 -0.00001 0.00013 0.00012 1.14622 D31 -0.96797 0.00000 -0.00001 0.00015 0.00014 -0.96783 D32 -3.01106 -0.00000 -0.00003 0.00004 0.00001 -3.01105 D33 -3.04703 0.00000 -0.00001 0.00011 0.00011 -3.04692 D34 1.12208 0.00000 -0.00001 0.00014 0.00013 1.12221 D35 -0.92101 -0.00000 -0.00003 0.00003 -0.00001 -0.92102 D36 -0.95805 0.00000 -0.00002 0.00011 0.00010 -0.95795 D37 -3.07212 0.00000 -0.00002 0.00014 0.00012 -3.07200 D38 1.16798 -0.00000 -0.00005 0.00003 -0.00002 1.16796 D39 -0.04543 0.00000 0.00002 -0.00004 -0.00002 -0.04544 D40 -3.12717 -0.00000 0.00004 -0.00005 -0.00000 -3.12717 D41 1.99898 0.00000 0.00000 -0.00006 -0.00006 1.99892 D42 -1.08276 0.00000 0.00002 -0.00007 -0.00004 -1.08281 D43 -2.17868 -0.00000 0.00003 -0.00007 -0.00004 -2.17872 D44 1.02276 -0.00000 0.00005 -0.00008 -0.00002 1.02274 D45 0.09393 0.00000 0.00018 0.00024 0.00042 0.09436 D46 -3.03501 0.00000 0.00014 0.00015 0.00029 -3.03471 D47 -1.96093 0.00000 0.00022 0.00031 0.00054 -1.96040 D48 1.19331 0.00000 0.00018 0.00022 0.00041 1.19372 D49 2.22419 0.00000 0.00018 0.00029 0.00048 2.22466 D50 -0.90475 0.00000 0.00015 0.00020 0.00035 -0.90440 D51 -3.10671 -0.00000 0.00004 -0.00006 -0.00002 -3.10673 D52 -0.03118 0.00000 0.00006 0.00003 0.00009 -0.03110 D53 -0.02292 -0.00000 0.00001 -0.00005 -0.00004 -0.02296 D54 3.05261 0.00000 0.00003 0.00004 0.00007 3.05268 D55 0.05932 -0.00000 0.00001 -0.00012 -0.00011 0.05921 D56 -3.12403 0.00000 -0.00009 0.00013 0.00004 -3.12400 D57 -3.02337 -0.00000 0.00003 -0.00013 -0.00010 -3.02347 D58 0.07645 0.00000 -0.00007 0.00012 0.00005 0.07651 D59 3.13972 -0.00000 0.00002 -0.00000 0.00002 3.13974 D60 -0.06149 -0.00000 0.00004 -0.00003 0.00000 -0.06148 D61 0.06155 -0.00000 0.00000 -0.00008 -0.00008 0.06147 D62 -3.13966 -0.00000 0.00002 -0.00011 -0.00009 -3.13975 D63 -3.10817 0.00000 -0.00001 0.00001 0.00000 -3.10817 D64 0.09647 0.00000 -0.00003 -0.00003 -0.00006 0.09641 D65 0.09387 0.00000 -0.00003 0.00004 0.00002 0.09389 D66 -2.98468 0.00000 -0.00005 -0.00000 -0.00005 -2.98472 D67 -0.04034 0.00000 -0.00003 0.00003 -0.00000 -0.04035 D68 3.03513 0.00000 -0.00001 0.00007 0.00006 3.03519 D69 3.05444 0.00000 -0.00003 0.00015 0.00012 3.05456 D70 -0.04441 -0.00000 0.00008 -0.00011 -0.00003 -0.04444 D71 0.08542 -0.00000 0.00004 -0.00023 -0.00019 0.08523 D72 -3.11415 -0.00000 -0.00001 -0.00015 -0.00017 -3.11432 D73 -3.06863 -0.00000 0.00008 -0.00014 -0.00006 -3.06869 D74 0.01498 -0.00000 0.00003 -0.00007 -0.00004 0.01494 D75 0.00545 -0.00000 -0.00001 -0.00005 -0.00006 0.00539 D76 3.13649 -0.00000 0.00002 -0.00004 -0.00001 3.13648 D77 -3.12850 -0.00000 -0.00008 0.00002 -0.00006 -3.12856 D78 0.00254 0.00000 -0.00005 0.00004 -0.00001 0.00253 D79 -3.08337 -0.00000 -0.00070 0.00010 -0.00060 -3.08397 D80 0.05852 -0.00000 -0.00069 0.00010 -0.00059 0.05792 D81 0.06933 -0.00000 -0.00073 0.00008 -0.00065 0.06867 D82 -3.07197 -0.00000 -0.00073 0.00008 -0.00065 -3.07262 D83 -3.13878 -0.00000 -0.00001 -0.00000 -0.00001 -3.13880 D84 0.00795 -0.00000 -0.00006 0.00000 -0.00006 0.00789 D85 0.00252 -0.00000 -0.00002 0.00000 -0.00002 0.00250 D86 -3.13394 -0.00000 -0.00007 0.00000 -0.00007 -3.13401 D87 3.13908 0.00000 0.00001 0.00000 0.00001 3.13909 D88 -0.00138 0.00000 0.00001 0.00001 0.00001 -0.00136 D89 -0.00223 0.00000 0.00002 0.00000 0.00002 -0.00221 D90 3.14050 0.00000 0.00002 0.00000 0.00002 3.14052 D91 -0.00092 0.00000 0.00001 -0.00000 0.00001 -0.00092 D92 -3.14083 -0.00000 -0.00001 0.00000 -0.00001 -3.14084 D93 3.13564 0.00000 0.00006 -0.00001 0.00005 3.13570 D94 -0.00426 0.00000 0.00004 -0.00000 0.00004 -0.00422 D95 -0.00098 -0.00000 0.00001 0.00000 0.00001 -0.00098 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13892 0.00000 0.00003 -0.00000 0.00003 3.13895 D98 -0.00203 -0.00000 0.00002 -0.00000 0.00002 -0.00202 D99 0.00127 -0.00000 -0.00001 -0.00000 -0.00001 0.00126 D100 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 -0.00000 0.00000 0.00000 -3.14096 D102 -0.00009 0.00000 0.00001 0.00000 0.00001 -0.00008 D103 0.00035 -0.00000 -0.00000 -0.00000 -0.00001 0.00035 D104 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D105 -3.14051 -0.00000 -0.00001 0.00000 -0.00001 -3.14053 D106 -0.00007 -0.00000 -0.00001 -0.00000 -0.00001 -0.00008 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001963 0.000006 NO RMS Displacement 0.000476 0.000004 NO Predicted change in Energy=-1.123481D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197681 5.351114 7.723008 2 9 0 -0.352954 7.412978 1.491160 3 9 0 2.970962 10.153407 4.810967 4 8 0 2.745266 5.923570 5.048035 5 1 0 1.798968 5.735616 4.993142 6 7 0 5.145546 6.096430 1.610089 7 7 0 4.903955 8.154990 2.515189 8 7 0 4.750580 7.200039 3.457546 9 7 0 1.891477 7.721203 8.747724 10 7 0 -0.117707 9.161178 15.934716 11 6 0 5.139113 7.442810 1.429210 12 6 0 4.892793 5.982775 2.899962 13 6 0 4.429526 7.545883 4.817967 14 6 0 2.933962 7.315042 5.139527 15 6 0 2.023844 8.094927 4.133054 16 6 0 1.199999 7.391958 3.248706 17 6 0 0.433076 8.101638 2.337057 18 6 0 0.406653 9.498365 2.326833 19 6 0 1.253513 10.178993 3.178171 20 6 0 2.058460 9.486791 4.039337 21 6 0 2.583501 7.837850 6.474609 22 6 0 2.216411 7.116842 7.596702 23 6 0 1.755909 5.499256 9.344102 24 6 0 1.640062 6.842460 9.726723 25 6 0 1.265235 7.317539 11.067415 26 6 0 1.061983 6.429246 12.131459 27 6 0 0.706090 6.899298 13.385222 28 6 0 0.548867 8.275844 13.591964 29 6 0 0.751971 9.173351 12.535045 30 6 0 1.107131 8.692889 11.285827 31 6 0 0.181265 8.764551 14.884284 32 1 0 5.318867 7.913532 0.472097 33 1 0 4.804830 5.067442 3.466975 34 1 0 1.181725 6.309292 3.207268 35 1 0 -0.323160 9.998464 1.690820 36 1 0 2.601458 8.915331 6.602774 37 1 0 1.592843 4.617005 9.948185 38 1 0 1.184130 5.360375 11.993423 39 1 0 0.550672 6.207315 14.205557 40 1 0 0.629934 10.238550 12.698551 41 1 0 1.265870 9.378721 10.461291 42 1 0 4.685201 8.593778 4.960291 43 1 0 5.019496 6.927360 5.499010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042227 0.000000 3 F 5.669212 5.438703 0.000000 4 O 2.789809 4.946582 4.242483 0.000000 5 H 2.785495 4.439391 4.574236 0.966344 0.000000 6 N 6.827385 5.655170 5.606559 4.196510 4.772297 7 N 6.504386 5.406877 3.605653 4.006805 4.651298 8 N 5.303771 5.473398 3.704211 2.860125 3.635190 9 N 2.600217 7.601986 4.751732 4.200969 4.248293 10 N 9.343969 14.550871 11.587156 11.713178 11.624377 11 C 7.255282 5.492498 4.846080 4.597226 5.174234 12 C 5.560971 5.616767 4.973886 3.038024 3.743560 13 C 4.270528 5.827300 2.987748 2.349801 3.198060 14 C 3.327686 4.911619 2.857558 1.407186 1.950442 15 C 4.521780 3.618540 2.365151 2.464230 2.521243 16 C 5.017947 2.345437 3.633534 2.789552 2.478969 17 C 6.299816 1.344484 4.095223 4.176076 3.810316 18 C 7.037484 2.371538 3.629832 5.064900 4.817263 19 C 6.697418 3.616294 2.369875 4.881633 4.830656 20 C 5.540094 4.075393 1.368375 3.766393 3.879226 21 C 2.809131 5.799832 2.877435 2.392854 2.688796 22 C 1.770339 6.630760 4.189319 2.863440 2.976670 23 C 1.686728 8.353342 6.609597 4.428889 4.357587 24 C 2.559282 8.492473 6.074399 4.894482 4.863861 25 C 3.990156 9.712482 7.077767 6.353470 6.299535 26 C 4.678314 10.778949 8.432270 7.298222 7.209704 27 C 6.056598 11.952161 9.446519 8.638227 8.542572 28 C 6.761455 12.165002 9.300413 9.129955 9.052913 29 C 6.313103 11.237756 8.096036 8.401762 8.354311 30 C 5.005041 9.985265 6.894258 7.018737 6.987273 31 C 8.185435 13.471744 10.544337 10.554480 10.470247 32 H 8.299608 5.784341 5.418071 5.614497 6.129670 33 H 4.999152 6.000677 5.571035 2.733955 3.436692 34 H 4.726752 2.553113 4.533259 2.445786 1.974701 35 H 8.021209 2.593355 4.539886 6.106627 5.794880 36 H 3.757872 6.092143 2.209057 3.374689 3.653148 37 H 2.419949 9.117283 7.677367 5.200640 5.083918 38 H 4.389056 10.810797 8.817800 7.140921 7.037241 39 H 6.743081 12.803360 10.473192 9.421091 9.308561 40 H 7.148488 11.599807 8.228100 9.034604 9.000909 41 H 4.958637 9.324590 5.952615 6.590146 6.592196 42 H 4.933075 6.229941 2.322359 3.301675 4.062082 43 H 3.923437 6.720261 3.882947 2.526479 3.471017 6 7 8 9 10 6 N 0.000000 7 N 2.261690 0.000000 8 N 2.187932 1.350368 0.000000 9 N 8.010911 6.935971 6.035899 0.000000 10 N 15.565650 14.363608 13.536102 7.600210 0.000000 11 C 1.358491 1.319791 2.079433 8.011572 15.524066 12 C 1.319309 2.206059 1.346423 6.798996 14.321737 13 C 3.592225 2.428762 1.439941 4.681391 12.118936 14 C 4.339707 3.387262 2.478384 3.777675 11.369125 15 C 4.483789 3.303958 2.948258 4.631670 12.041692 16 C 4.464392 3.852215 3.561892 5.552093 12.876386 17 C 5.172689 4.474745 4.550739 6.585462 13.649993 18 C 5.877413 4.697431 5.042868 6.825749 13.622155 19 C 5.854410 4.226329 4.602358 6.121082 12.870339 20 C 5.189016 3.491928 3.579836 5.031311 12.097180 21 C 5.767164 4.600228 3.769046 2.378982 9.926799 22 C 6.742449 5.841441 4.854024 1.340032 8.896622 23 C 8.465294 7.974784 6.819989 2.304581 7.768932 24 C 8.872696 8.023838 7.007551 1.339343 6.856047 25 C 10.295094 9.331784 8.370875 2.436410 5.385364 26 C 11.290947 10.498172 9.457095 3.715761 4.829066 27 C 12.609803 11.719918 10.724137 4.856651 3.506374 28 C 13.017090 11.902788 11.023529 5.057360 2.591645 29 C 12.170686 10.893739 10.113547 4.213194 3.509167 30 C 10.801403 9.572320 8.762723 2.828664 4.830289 31 C 14.421068 13.254052 12.405510 6.455290 1.161940 32 H 2.151028 2.098732 3.121686 8.959352 16.437930 33 H 2.150100 3.232442 2.133308 6.589111 14.015513 34 H 4.278805 4.211957 3.686841 5.761415 13.107620 35 H 6.718566 5.603634 6.057668 7.738890 14.269962 36 H 6.272599 4.752680 4.177729 2.555548 9.723139 37 H 9.183368 8.873006 7.666274 3.341607 7.708051 38 H 11.137694 10.558594 9.432133 4.075342 5.628026 39 H 13.407870 12.625736 11.582075 5.820442 3.487410 40 H 12.668935 11.238743 10.564490 4.851552 3.491771 41 H 10.206326 8.824609 8.120487 2.464764 5.649778 42 H 4.203870 2.493775 2.050617 4.786536 11.992825 43 H 3.978699 3.228563 2.077077 4.579174 11.844186 11 12 13 14 15 11 C 0.000000 12 C 2.086981 0.000000 13 C 3.463785 2.517273 0.000000 14 C 4.318040 3.260000 1.547062 0.000000 15 C 4.176234 3.769955 2.560832 1.565095 0.000000 16 C 4.339329 3.967889 3.593900 2.566661 1.398198 17 C 4.837874 4.969459 4.736601 3.837578 2.399207 18 C 5.237100 5.728289 5.118734 4.366399 2.801318 19 C 5.063936 5.561475 4.439511 3.856559 2.418376 20 C 4.525598 4.648628 3.161541 2.587164 1.395445 21 C 5.669502 4.642438 2.497502 1.476006 2.421194 22 C 6.832745 5.523449 3.578173 2.567464 3.604246 23 C 8.824340 7.183367 5.641170 4.728988 5.827891 24 C 9.025104 7.610781 5.689623 4.789559 5.745006 25 C 10.388341 9.035932 7.008601 6.158288 7.018916 26 C 11.497323 10.004748 8.128616 7.292191 8.226430 27 C 12.762967 11.327364 9.363755 8.551476 9.421710 28 C 13.026776 11.766340 9.621610 8.834903 9.574929 29 C 12.065710 10.961797 8.702089 7.931461 8.565869 30 C 10.722522 9.591594 7.361192 6.558413 7.236027 31 C 14.400217 13.174245 10.993799 10.229306 10.928515 32 H 1.081645 3.131117 4.451143 5.275497 4.928761 33 H 3.147476 1.080313 2.847579 3.368870 4.164518 34 H 4.484114 3.738058 3.830369 2.795621 2.180536 35 H 6.036244 6.692828 6.195339 5.450063 3.885407 36 H 5.947585 5.249849 2.898751 2.193758 2.665749 37 H 9.650603 7.901420 6.553185 5.674609 6.789510 38 H 11.470877 9.840355 8.172895 7.338836 8.364705 39 H 13.631407 12.112840 10.245199 9.439280 10.353194 40 H 12.455798 11.501996 9.153740 8.425811 8.939007 41 H 10.016399 9.047691 6.724219 5.946635 6.501479 42 H 3.741563 3.332475 1.087984 2.175805 2.831252 43 H 4.104055 2.768275 1.092912 2.151506 3.493276 16 17 18 19 20 16 C 0.000000 17 C 1.386695 0.000000 18 C 2.432324 1.397014 0.000000 19 C 2.788441 2.386628 1.380290 0.000000 20 C 2.397994 2.730985 2.379342 1.367000 0.000000 21 C 3.538269 4.670465 4.969911 4.256327 2.987511 22 C 4.473684 5.640387 6.059570 5.461442 4.277435 23 C 6.406653 7.590846 8.188738 7.756999 6.643229 24 C 6.516157 7.592727 7.958235 7.359715 6.286009 25 C 7.819335 8.804911 9.049361 8.392153 7.397888 26 C 8.935836 9.956040 10.294642 9.708690 8.707697 27 C 10.160493 11.116749 11.363661 10.734988 9.791302 28 C 10.401356 11.256850 11.332165 10.609693 9.746689 29 C 9.466265 10.259104 10.219220 9.424115 8.601291 30 C 8.142258 8.993576 9.022363 8.244030 7.351662 31 C 11.760463 12.567249 12.580892 11.839909 11.029885 32 H 4.994664 5.233012 5.484669 5.383517 5.082381 33 H 4.294860 5.440156 6.346414 6.230828 5.234577 34 H 1.083612 2.128437 3.397953 3.870475 3.399632 35 H 3.397190 2.141837 1.089605 2.175018 3.383704 36 H 3.941386 4.853897 4.841566 3.891234 2.681906 37 H 7.262073 8.450857 9.127964 8.768349 7.671121 38 H 8.977620 10.065983 10.543737 10.046520 9.003291 39 H 11.039818 12.019300 12.327036 11.741867 10.787975 40 H 9.885728 10.581384 10.400493 9.540966 8.808395 41 H 7.481507 8.266054 8.180585 7.326965 6.471582 42 H 4.064545 5.020371 5.104836 4.179155 2.923250 43 H 4.457384 5.693165 6.160446 5.490177 4.177208 21 22 23 24 25 21 C 0.000000 22 C 1.383366 0.000000 23 C 3.793141 2.425294 0.000000 24 C 3.529466 2.223613 1.401434 0.000000 25 C 4.806498 3.604284 2.552788 1.470935 0.000000 26 C 6.024877 4.729642 3.019235 2.507524 1.400916 27 C 7.222335 5.986264 4.403736 3.776261 2.420702 28 C 7.415411 6.329862 5.216390 4.264432 2.793721 29 C 6.470467 5.546264 4.968801 3.756119 2.421035 30 C 5.104761 4.162219 3.793481 2.477682 1.401530 31 C 8.795007 7.743746 6.620821 5.694115 4.223425 32 H 6.596825 7.811526 9.860824 10.016432 11.359926 33 H 4.653529 5.287211 6.634983 7.235392 8.680920 34 H 3.870011 4.581468 6.216637 6.557259 7.924989 35 H 6.000130 7.045041 9.118010 8.853832 9.880834 36 H 1.085225 2.090626 4.460874 3.870418 4.926607 37 H 4.839523 3.488193 1.081607 2.236945 2.941580 38 H 6.209141 4.845816 2.713876 2.746339 2.166693 39 H 8.158345 6.875964 5.058427 4.652969 3.404574 40 H 6.951060 6.187958 5.914479 4.624451 3.405365 41 H 4.472591 3.771670 4.066756 2.666877 2.148455 42 H 2.698467 3.902169 6.113478 5.921052 7.114908 43 H 2.777563 3.506209 5.241680 5.413071 6.727098 26 27 28 29 30 26 C 0.000000 27 C 1.385471 0.000000 28 C 2.409624 1.400835 0.000000 29 C 2.790896 2.428214 1.401374 0.000000 30 C 2.416860 2.790208 2.409118 1.384748 0.000000 31 C 3.715825 2.449856 1.429705 2.451886 3.716349 32 H 12.500596 13.749734 13.964780 12.959876 11.631117 33 H 9.536074 10.887010 11.442136 10.747746 9.378235 34 H 8.925801 10.206130 10.588189 9.767033 8.423195 35 H 11.120471 12.141797 12.056744 10.928583 9.788484 36 H 6.254356 7.325190 7.312377 6.219246 4.920720 37 H 2.886645 4.220003 5.268218 5.306524 4.317179 38 H 1.084647 2.129298 3.385093 3.875422 3.407678 39 H 2.147690 1.084409 2.157617 3.410058 3.874602 40 H 3.875443 3.409974 2.158002 1.084563 2.147690 41 H 3.395650 3.874309 3.395813 2.146328 1.084170 42 H 8.320971 9.470166 9.576853 8.554712 7.268068 43 H 7.739471 8.988804 9.343491 8.530066 7.204925 31 32 33 34 35 31 C 0.000000 32 H 15.324174 0.000000 33 H 12.860828 4.163383 0.000000 34 H 11.974219 5.212551 3.838820 0.000000 35 H 13.260636 6.137157 7.332530 4.263130 0.000000 36 H 8.629222 6.780347 5.430869 4.509606 5.818406 37 H 6.599982 10.702644 7.247471 6.962242 10.040679 38 H 4.577251 12.504224 9.267988 8.837249 11.398571 39 H 2.671439 14.637444 11.606649 11.016850 13.105534 40 H 2.674212 13.299548 11.375065 10.287273 11.051523 41 H 4.595263 10.879226 8.946051 7.877139 8.934777 42 H 10.899552 4.583465 3.831364 4.535010 6.143799 43 H 10.717607 5.131473 2.763068 4.512492 7.244168 36 37 38 39 40 36 H 0.000000 37 H 5.539376 0.000000 38 H 6.611023 2.214192 0.000000 39 H 8.327147 4.662662 2.451960 0.000000 40 H 6.541889 6.331941 4.959932 4.304440 0.000000 41 H 4.109340 4.800430 4.301304 4.958715 2.479728 42 H 2.672663 7.089181 8.495724 10.405021 8.889945 43 H 3.319222 6.072466 7.703432 9.812889 9.059008 41 42 43 41 H 0.000000 42 H 6.524489 0.000000 43 H 6.687534 1.782953 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168059 0.0585044 0.0554140 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5425545900 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000285 -0.000134 0.000024 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= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2931 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3195 1148. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702376 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000477 0.000007622 0.000009594 2 9 -0.000003839 -0.000006106 -0.000005855 3 9 -0.000009839 -0.000009698 -0.000008320 4 8 0.000006550 0.000003438 -0.000000903 5 1 -0.000005630 0.000001364 -0.000002127 6 7 -0.000000123 0.000003987 -0.000010860 7 7 0.000001494 -0.000004670 -0.000002903 8 7 0.000004411 -0.000003991 -0.000005556 9 7 0.000002265 0.000001660 0.000004726 10 7 0.000003540 -0.000000089 -0.000001666 11 6 -0.000002262 0.000004484 -0.000004517 12 6 -0.000003199 0.000005802 0.000015540 13 6 -0.000005158 -0.000001242 0.000004956 14 6 -0.000027427 0.000006862 0.000003656 15 6 0.000011260 -0.000010677 -0.000002361 16 6 0.000004566 0.000003491 -0.000000168 17 6 -0.000001479 0.000014517 0.000006783 18 6 -0.000001288 -0.000011008 -0.000003846 19 6 -0.000008892 -0.000005040 -0.000001405 20 6 0.000015291 0.000007746 0.000015349 21 6 0.000007546 -0.000006265 -0.000006788 22 6 0.000004376 -0.000007403 -0.000004095 23 6 0.000003057 -0.000003825 -0.000011078 24 6 -0.000002961 0.000005634 0.000012232 25 6 0.000002091 0.000005756 -0.000002965 26 6 0.000002618 0.000000968 -0.000005580 27 6 0.000000484 0.000008401 0.000004252 28 6 0.000004642 -0.000005238 -0.000006688 29 6 -0.000001089 0.000000570 0.000007509 30 6 0.000003927 -0.000010382 -0.000005873 31 6 -0.000002875 0.000003263 0.000007920 32 1 -0.000000942 -0.000000300 -0.000003391 33 1 -0.000000304 -0.000000771 0.000001785 34 1 -0.000003215 -0.000002065 0.000001182 35 1 -0.000002932 -0.000000924 0.000000493 36 1 -0.000004235 0.000002409 0.000001640 37 1 0.000001406 -0.000002016 0.000000779 38 1 0.000001585 -0.000001161 -0.000000205 39 1 0.000002177 0.000000285 0.000001316 40 1 0.000000589 0.000000089 0.000000438 41 1 0.000000347 0.000001421 -0.000000959 42 1 0.000000604 0.000003100 -0.000002148 43 1 0.000003343 0.000000001 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027427 RMS 0.000005989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014793 RMS 0.000003264 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.48D-08 DEPred=-1.12D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.84D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00263 0.00305 0.00786 0.01079 Eigenvalues --- 0.01209 0.01510 0.01540 0.01730 0.01795 Eigenvalues --- 0.01808 0.01873 0.02032 0.02053 0.02074 Eigenvalues --- 0.02075 0.02122 0.02138 0.02142 0.02179 Eigenvalues --- 0.02181 0.02194 0.02209 0.02214 0.02219 Eigenvalues --- 0.02279 0.02308 0.02366 0.02425 0.02487 Eigenvalues --- 0.02532 0.02559 0.02701 0.04048 0.04537 Eigenvalues --- 0.05519 0.06049 0.06411 0.06918 0.07454 Eigenvalues --- 0.08214 0.08397 0.09491 0.12502 0.13148 Eigenvalues --- 0.15687 0.15879 0.15899 0.15983 0.15997 Eigenvalues --- 0.16003 0.16005 0.16012 0.16095 0.16099 Eigenvalues --- 0.16450 0.17701 0.19407 0.22036 0.22339 Eigenvalues --- 0.22444 0.22997 0.23599 0.23664 0.23835 Eigenvalues --- 0.23955 0.24086 0.24612 0.24891 0.24988 Eigenvalues --- 0.25023 0.25081 0.25421 0.25869 0.26404 Eigenvalues --- 0.27808 0.28703 0.31522 0.32643 0.34340 Eigenvalues --- 0.34580 0.34719 0.34956 0.35177 0.35324 Eigenvalues --- 0.35370 0.35409 0.35451 0.35534 0.35751 Eigenvalues --- 0.35830 0.35868 0.36624 0.36783 0.39064 Eigenvalues --- 0.40263 0.41146 0.41726 0.42347 0.42478 Eigenvalues --- 0.43335 0.44619 0.44796 0.45559 0.46360 Eigenvalues --- 0.46680 0.46836 0.46966 0.47998 0.49226 Eigenvalues --- 0.49445 0.50956 0.51717 0.52351 0.54032 Eigenvalues --- 0.54161 0.54928 0.55674 0.57178 0.59972 Eigenvalues --- 0.63149 0.69025 1.27331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.65929045D-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: 1.57862 -0.44511 -0.13351 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049914 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34546 -0.00001 0.00003 -0.00001 0.00002 3.34547 R2 3.18745 -0.00001 -0.00001 -0.00001 -0.00003 3.18743 R3 2.54071 0.00001 -0.00000 0.00001 0.00001 2.54072 R4 2.58585 -0.00001 0.00003 -0.00002 0.00001 2.58586 R5 1.82612 0.00001 -0.00001 0.00000 -0.00001 1.82612 R6 2.65920 -0.00001 0.00005 0.00000 0.00005 2.65925 R7 2.56718 -0.00000 0.00001 -0.00000 0.00001 2.56719 R8 2.49313 0.00001 -0.00001 0.00001 0.00001 2.49314 R9 2.55183 0.00000 0.00000 0.00000 0.00001 2.55183 R10 2.49404 0.00000 -0.00001 0.00000 -0.00001 2.49404 R11 2.54437 -0.00001 0.00000 -0.00001 -0.00001 2.54436 R12 2.72109 0.00001 -0.00000 0.00001 0.00001 2.72110 R13 2.53229 0.00001 -0.00001 0.00001 0.00000 2.53230 R14 2.53099 0.00000 0.00000 0.00000 0.00000 2.53099 R15 2.19575 -0.00000 0.00000 -0.00000 0.00000 2.19575 R16 2.04401 0.00000 -0.00000 0.00000 0.00000 2.04401 R17 2.04150 0.00000 -0.00000 0.00000 -0.00000 2.04149 R18 2.92352 0.00001 0.00000 0.00002 0.00003 2.92355 R19 2.05599 0.00000 -0.00000 0.00000 0.00000 2.05600 R20 2.06530 0.00000 -0.00001 0.00000 -0.00000 2.06530 R21 2.95760 -0.00001 -0.00006 -0.00003 -0.00009 2.95751 R22 2.78925 -0.00000 0.00001 -0.00000 0.00001 2.78926 R23 2.64221 -0.00000 -0.00001 -0.00000 -0.00001 2.64220 R24 2.63701 -0.00000 0.00001 -0.00000 0.00001 2.63701 R25 2.62047 0.00000 0.00000 0.00000 0.00001 2.62048 R26 2.04773 0.00000 -0.00000 0.00000 -0.00000 2.04773 R27 2.63997 -0.00001 0.00001 -0.00001 -0.00001 2.63997 R28 2.60837 0.00000 0.00001 0.00000 0.00001 2.60838 R29 2.05905 0.00000 -0.00000 0.00000 -0.00000 2.05905 R30 2.58326 0.00001 -0.00001 0.00001 -0.00001 2.58325 R31 2.61418 0.00000 -0.00001 -0.00000 -0.00001 2.61417 R32 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R33 2.64833 0.00001 0.00001 0.00001 0.00002 2.64834 R34 2.04394 0.00000 -0.00000 0.00000 0.00000 2.04394 R35 2.77967 -0.00001 0.00000 -0.00001 -0.00000 2.77966 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64851 -0.00001 0.00000 -0.00001 -0.00000 2.64850 R38 2.61816 0.00001 0.00000 0.00001 0.00001 2.61817 R39 2.04969 0.00000 -0.00001 0.00000 -0.00001 2.04968 R40 2.64720 -0.00001 0.00000 -0.00001 -0.00001 2.64719 R41 2.04924 0.00000 -0.00000 0.00000 -0.00000 2.04923 R42 2.64821 -0.00000 0.00000 -0.00000 0.00000 2.64821 R43 2.70175 0.00001 -0.00001 0.00001 0.00000 2.70175 R44 2.61679 0.00001 -0.00000 0.00001 0.00000 2.61680 R45 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R46 2.04879 0.00000 -0.00000 0.00000 -0.00000 2.04878 A1 1.55454 0.00000 -0.00001 0.00001 0.00000 1.55454 A2 1.90428 -0.00000 -0.00001 -0.00002 -0.00002 1.90425 A3 1.78713 0.00000 -0.00000 0.00000 -0.00000 1.78713 A4 1.78529 0.00001 0.00000 0.00001 0.00001 1.78530 A5 1.91596 -0.00000 -0.00000 -0.00000 -0.00001 1.91595 A6 2.11156 0.00001 -0.00001 0.00001 0.00001 2.11156 A7 2.25485 -0.00000 0.00001 -0.00001 0.00000 2.25485 A8 1.95786 0.00000 0.00001 0.00001 0.00001 1.95787 A9 2.01096 -0.00001 -0.00000 -0.00001 -0.00001 2.01095 A10 2.15118 0.00000 -0.00000 -0.00000 -0.00000 2.15117 A11 2.12102 0.00000 0.00000 0.00001 0.00001 2.12104 A12 1.92542 -0.00000 0.00000 0.00000 0.00001 1.92542 A13 2.21647 0.00000 0.00001 0.00000 0.00002 2.21649 A14 2.14129 -0.00000 -0.00002 -0.00001 -0.00002 2.14127 A15 1.95636 0.00000 -0.00000 0.00001 0.00001 1.95637 A16 1.87814 -0.00000 -0.00001 -0.00001 -0.00001 1.87812 A17 1.90969 -0.00000 0.00002 -0.00001 0.00001 1.90970 A18 1.92165 0.00000 0.00000 0.00000 0.00000 1.92166 A19 1.88376 0.00000 -0.00000 0.00001 0.00000 1.88376 A20 1.91422 -0.00000 -0.00001 -0.00001 -0.00001 1.91421 A21 1.83761 0.00000 -0.00003 0.00000 -0.00003 1.83759 A22 1.95298 -0.00000 0.00000 -0.00002 -0.00001 1.95296 A23 1.95759 0.00000 -0.00003 0.00000 -0.00003 1.95756 A24 1.93279 -0.00000 0.00001 -0.00003 -0.00002 1.93277 A25 1.94410 -0.00001 -0.00003 -0.00005 -0.00007 1.94402 A26 1.84118 0.00001 0.00008 0.00008 0.00016 1.84134 A27 2.09306 0.00000 0.00002 0.00001 0.00002 2.09309 A28 2.12443 -0.00000 -0.00000 -0.00000 -0.00001 2.12443 A29 2.06419 -0.00000 -0.00002 -0.00000 -0.00002 2.06417 A30 2.07645 0.00000 0.00001 0.00001 0.00002 2.07647 A31 2.13702 -0.00000 -0.00004 -0.00000 -0.00005 2.13698 A32 2.06788 -0.00000 0.00004 -0.00001 0.00003 2.06791 A33 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 A34 2.09029 0.00000 0.00000 0.00001 0.00001 2.09030 A35 2.12580 0.00000 -0.00000 -0.00000 -0.00000 2.12579 A36 2.06790 -0.00000 0.00001 -0.00001 -0.00000 2.06790 A37 2.06669 0.00000 -0.00001 0.00001 -0.00001 2.06668 A38 2.14676 0.00000 0.00001 0.00000 0.00001 2.14677 A39 2.09455 0.00000 -0.00002 0.00002 -0.00000 2.09455 A40 2.05396 -0.00000 -0.00002 0.00000 -0.00002 2.05394 A41 2.09582 0.00001 -0.00000 0.00001 0.00001 2.09582 A42 2.13266 -0.00001 0.00003 -0.00002 0.00001 2.13267 A43 2.22949 0.00001 -0.00001 0.00002 0.00001 2.22950 A44 2.04269 -0.00000 -0.00000 0.00000 0.00000 2.04269 A45 2.01095 -0.00001 0.00001 -0.00002 -0.00001 2.01094 A46 1.96707 -0.00000 -0.00000 -0.00001 -0.00001 1.96706 A47 2.19016 0.00000 -0.00001 0.00002 0.00001 2.19017 A48 2.12469 -0.00000 0.00001 -0.00001 0.00001 2.12470 A49 1.94790 0.00000 0.00001 0.00000 0.00001 1.94791 A50 2.09974 -0.00000 -0.00002 -0.00000 -0.00002 2.09972 A51 2.23553 0.00000 0.00000 0.00000 0.00000 2.23553 A52 1.99737 -0.00000 -0.00001 -0.00001 -0.00002 1.99735 A53 2.09689 -0.00000 0.00000 0.00000 0.00000 2.09689 A54 2.18887 0.00000 0.00001 0.00001 0.00002 2.18889 A55 2.12288 -0.00000 0.00000 -0.00000 0.00000 2.12288 A56 2.08028 0.00000 -0.00000 0.00000 -0.00000 2.08028 A57 2.08003 -0.00000 0.00000 0.00000 0.00000 2.08003 A58 2.10537 -0.00000 -0.00000 -0.00000 -0.00000 2.10537 A59 2.10814 -0.00000 0.00001 -0.00000 0.00001 2.10815 A60 2.06966 0.00000 -0.00001 0.00000 -0.00001 2.06966 A61 2.08952 0.00000 -0.00000 -0.00000 -0.00000 2.08952 A62 2.10005 0.00000 -0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00001 0.00000 0.00001 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00001 2.09644 A65 2.09227 0.00000 -0.00000 0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 -0.00000 -0.00000 -0.00001 2.08902 A68 2.09325 -0.00000 0.00001 0.00000 0.00001 2.09325 A69 2.10091 0.00000 -0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 0.00000 2.10599 A71 2.07800 0.00000 0.00000 0.00000 0.00000 2.07800 A72 2.09920 -0.00000 -0.00000 -0.00000 -0.00001 2.09919 A73 3.14110 0.00000 -0.00001 0.00001 0.00000 3.14110 A74 3.14136 0.00000 0.00000 0.00001 0.00001 3.14137 D1 -0.00535 0.00000 -0.00005 0.00013 0.00008 -0.00528 D2 3.08281 0.00000 -0.00005 0.00011 0.00006 3.08287 D3 0.00002 -0.00000 0.00005 -0.00013 -0.00008 -0.00006 D4 3.13465 -0.00000 0.00007 -0.00005 0.00002 3.13467 D5 -2.86798 0.00000 -0.00030 0.00012 -0.00018 -2.86816 D6 -0.76718 -0.00000 -0.00031 0.00008 -0.00023 -0.76741 D7 1.29807 0.00001 -0.00023 0.00018 -0.00005 1.29801 D8 0.00252 -0.00000 -0.00000 0.00002 0.00001 0.00253 D9 3.13686 -0.00000 0.00001 -0.00001 -0.00001 3.13685 D10 -0.00536 0.00000 -0.00001 0.00002 0.00001 -0.00535 D11 3.13694 -0.00000 0.00001 -0.00001 -0.00000 3.13694 D12 -0.00462 0.00000 -0.00001 0.00005 0.00003 -0.00459 D13 -3.10657 0.00000 -0.00003 0.00006 0.00003 -3.10654 D14 0.00128 -0.00000 0.00001 -0.00004 -0.00003 0.00125 D15 -3.13320 -0.00000 -0.00000 -0.00001 -0.00001 -3.13321 D16 0.00663 -0.00000 0.00001 -0.00004 -0.00003 0.00660 D17 -3.13564 -0.00000 0.00000 -0.00002 -0.00001 -3.13565 D18 3.10436 -0.00000 0.00004 -0.00006 -0.00002 3.10434 D19 -0.03790 -0.00000 0.00002 -0.00003 -0.00001 -0.03791 D20 1.78231 -0.00000 0.00002 0.00002 0.00004 1.78235 D21 -0.33299 -0.00000 0.00002 0.00002 0.00004 -0.33295 D22 -2.41181 0.00000 0.00002 0.00003 0.00006 -2.41176 D23 -1.31114 0.00000 -0.00001 0.00004 0.00003 -1.31111 D24 2.85675 -0.00000 -0.00000 0.00003 0.00003 2.85678 D25 0.77793 0.00000 -0.00000 0.00005 0.00005 0.77798 D26 0.00939 -0.00000 0.00004 -0.00009 -0.00005 0.00934 D27 -3.08105 -0.00000 0.00004 -0.00007 -0.00003 -3.08108 D28 -0.00955 0.00000 -0.00000 -0.00001 -0.00001 -0.00956 D29 -3.14125 0.00000 -0.00004 0.00002 -0.00002 -3.14127 D30 1.14622 -0.00000 0.00007 -0.00015 -0.00007 1.14615 D31 -0.96783 0.00000 0.00008 -0.00011 -0.00003 -0.96786 D32 -3.01105 -0.00000 -0.00001 -0.00016 -0.00017 -3.01122 D33 -3.04692 -0.00000 0.00006 -0.00014 -0.00008 -3.04701 D34 1.12221 0.00000 0.00007 -0.00011 -0.00004 1.12217 D35 -0.92102 -0.00000 -0.00002 -0.00016 -0.00018 -0.92119 D36 -0.95795 -0.00000 0.00005 -0.00014 -0.00009 -0.95804 D37 -3.07200 0.00000 0.00006 -0.00011 -0.00005 -3.07205 D38 1.16796 -0.00000 -0.00002 -0.00016 -0.00019 1.16777 D39 -0.04544 0.00000 -0.00000 -0.00009 -0.00009 -0.04554 D40 -3.12717 0.00000 0.00001 -0.00012 -0.00011 -3.12728 D41 1.99892 0.00000 -0.00003 -0.00011 -0.00015 1.99877 D42 -1.08281 0.00000 -0.00002 -0.00015 -0.00017 -1.08297 D43 -2.17872 -0.00000 -0.00001 -0.00014 -0.00015 -2.17887 D44 1.02274 -0.00001 0.00000 -0.00017 -0.00017 1.02257 D45 0.09436 0.00000 0.00030 0.00014 0.00044 0.09479 D46 -3.03471 0.00000 0.00021 0.00008 0.00030 -3.03442 D47 -1.96040 0.00000 0.00038 0.00017 0.00054 -1.95985 D48 1.19372 -0.00000 0.00029 0.00011 0.00040 1.19412 D49 2.22466 0.00000 0.00033 0.00018 0.00051 2.22517 D50 -0.90440 0.00000 0.00025 0.00012 0.00037 -0.90404 D51 -3.10673 -0.00000 -0.00000 -0.00004 -0.00004 -3.10677 D52 -0.03110 0.00000 0.00007 0.00000 0.00007 -0.03103 D53 -0.02296 -0.00000 -0.00002 -0.00001 -0.00002 -0.02298 D54 3.05268 0.00000 0.00005 0.00003 0.00009 3.05276 D55 0.05921 0.00000 -0.00006 0.00009 0.00003 0.05924 D56 -3.12400 0.00000 -0.00001 0.00006 0.00005 -3.12395 D57 -3.02347 -0.00000 -0.00005 0.00005 0.00001 -3.02346 D58 0.07651 0.00000 0.00001 0.00002 0.00003 0.07654 D59 3.13974 -0.00000 0.00002 -0.00002 -0.00000 3.13974 D60 -0.06148 -0.00000 0.00001 0.00000 0.00002 -0.06147 D61 0.06147 -0.00000 -0.00005 -0.00006 -0.00010 0.06137 D62 -3.13975 -0.00000 -0.00005 -0.00003 -0.00008 -3.13984 D63 -3.10817 0.00000 -0.00000 0.00000 0.00000 -3.10817 D64 0.09641 0.00000 -0.00004 0.00002 -0.00002 0.09639 D65 0.09389 -0.00000 0.00000 -0.00002 -0.00002 0.09387 D66 -2.98472 0.00000 -0.00004 0.00000 -0.00004 -2.98476 D67 -0.04035 0.00000 -0.00001 0.00003 0.00002 -0.04032 D68 3.03519 0.00000 0.00003 0.00001 0.00004 3.03523 D69 3.05456 -0.00000 0.00006 -0.00007 -0.00001 3.05455 D70 -0.04444 -0.00000 0.00001 -0.00004 -0.00003 -0.04447 D71 0.08523 -0.00000 -0.00010 -0.00009 -0.00018 0.08505 D72 -3.11432 -0.00000 -0.00010 -0.00011 -0.00020 -3.11452 D73 -3.06869 -0.00000 -0.00001 -0.00003 -0.00004 -3.06873 D74 0.01494 -0.00000 -0.00002 -0.00005 -0.00006 0.01488 D75 0.00539 0.00000 -0.00004 0.00011 0.00007 0.00546 D76 3.13648 0.00000 0.00000 0.00008 0.00008 3.13656 D77 -3.12856 -0.00000 -0.00006 0.00002 -0.00004 -3.12860 D78 0.00253 -0.00000 -0.00002 -0.00001 -0.00003 0.00250 D79 -3.08397 -0.00000 -0.00056 0.00004 -0.00052 -3.08449 D80 0.05792 -0.00000 -0.00055 0.00003 -0.00052 0.05740 D81 0.06867 -0.00000 -0.00060 0.00007 -0.00053 0.06814 D82 -3.07262 -0.00000 -0.00059 0.00007 -0.00053 -3.07315 D83 -3.13880 -0.00000 -0.00001 -0.00000 -0.00001 -3.13881 D84 0.00789 -0.00000 -0.00006 -0.00000 -0.00006 0.00783 D85 0.00250 -0.00000 -0.00002 -0.00000 -0.00002 0.00248 D86 -3.13401 -0.00000 -0.00006 0.00000 -0.00006 -3.13407 D87 3.13909 0.00000 0.00001 0.00000 0.00001 3.13910 D88 -0.00136 0.00000 0.00001 0.00000 0.00001 -0.00135 D89 -0.00221 0.00000 0.00002 -0.00000 0.00002 -0.00219 D90 3.14052 0.00000 0.00001 0.00000 0.00001 3.14054 D91 -0.00092 0.00000 0.00001 0.00000 0.00001 -0.00091 D92 -3.14084 0.00000 -0.00001 0.00000 -0.00001 -3.14084 D93 3.13570 0.00000 0.00005 0.00000 0.00005 3.13575 D94 -0.00422 0.00000 0.00003 0.00000 0.00003 -0.00419 D95 -0.00098 -0.00000 0.00001 -0.00000 0.00001 -0.00097 D96 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D97 3.13895 0.00000 0.00002 -0.00000 0.00002 3.13897 D98 -0.00202 -0.00000 0.00002 -0.00000 0.00001 -0.00200 D99 0.00126 -0.00000 -0.00001 -0.00000 -0.00001 0.00125 D100 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 0.00000 0.00001 -0.00000 0.00001 -0.00008 D103 0.00035 0.00000 -0.00000 0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 -0.00000 0.00000 -0.00000 3.14079 D105 -3.14053 -0.00000 -0.00001 0.00000 -0.00001 -3.14054 D106 -0.00008 -0.00000 -0.00001 -0.00000 -0.00001 -0.00009 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002034 0.000006 NO RMS Displacement 0.000499 0.000004 NO Predicted change in Energy=-8.218691D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197879 5.351175 7.723081 2 9 0 -0.352358 7.412891 1.490084 3 9 0 2.970285 10.153533 4.810996 4 8 0 2.744785 5.923699 5.047940 5 1 0 1.798496 5.735728 4.993001 6 7 0 5.145862 6.096292 1.610632 7 7 0 4.904096 8.154936 2.515485 8 7 0 4.750463 7.200075 3.457897 9 7 0 1.891148 7.721224 8.747731 10 7 0 -0.117147 9.161018 15.935002 11 6 0 5.139486 7.442661 1.429623 12 6 0 4.892805 5.982764 2.900461 13 6 0 4.429067 7.546049 4.818210 14 6 0 2.933419 7.315207 5.139445 15 6 0 2.023574 8.094991 4.132725 16 6 0 1.200074 7.391987 3.248096 17 6 0 0.433336 8.101617 2.336246 18 6 0 0.406771 9.498337 2.326066 19 6 0 1.253304 10.179019 3.177697 20 6 0 2.058074 9.486865 4.039060 21 6 0 2.582786 7.837973 6.474505 22 6 0 2.216072 7.116911 7.596679 23 6 0 1.756210 5.499266 9.344191 24 6 0 1.640089 6.842458 9.726803 25 6 0 1.265357 7.317497 11.067533 26 6 0 1.061875 6.429152 12.131490 27 6 0 0.706094 6.899177 13.385299 28 6 0 0.549208 8.275740 13.592165 29 6 0 0.752527 9.173298 12.535331 30 6 0 1.107577 8.692862 11.286070 31 6 0 0.181722 8.764415 14.884530 32 1 0 5.319474 7.913285 0.472505 33 1 0 4.804693 5.067496 3.467557 34 1 0 1.181889 6.309320 3.206695 35 1 0 -0.322889 9.998378 1.689831 36 1 0 2.600401 8.915466 6.602617 37 1 0 1.593482 4.616986 9.948325 38 1 0 1.183714 5.360262 11.993352 39 1 0 0.550491 6.207152 14.205562 40 1 0 0.630752 10.238511 12.698933 41 1 0 1.266479 9.378736 10.461600 42 1 0 4.684689 8.593966 4.960479 43 1 0 5.018892 6.927623 5.499465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043056 0.000000 3 F 5.669171 5.438707 0.000000 4 O 2.789851 4.946547 4.242463 0.000000 5 H 2.785807 4.439536 4.574190 0.966341 0.000000 6 N 6.826994 5.654944 5.606842 4.196433 4.772346 7 N 6.504133 5.406699 3.606021 4.006791 4.651387 8 N 5.303386 5.473241 3.704433 2.860090 3.635239 9 N 2.600215 7.602752 4.751689 4.200981 4.248385 10 N 9.343976 14.552214 11.587098 11.713198 11.624529 11 C 7.254997 5.492258 4.846437 4.597179 5.174311 12 C 5.560503 5.616598 4.974088 3.037951 3.743594 13 C 4.270122 5.827193 2.987821 2.349808 3.198080 14 C 3.327704 4.911590 2.857505 1.407214 1.950449 15 C 4.522120 3.618545 2.365145 2.464198 2.521281 16 C 5.018567 2.345440 3.633516 2.789523 2.479112 17 C 6.300518 1.344489 4.095223 4.176051 3.810438 18 C 7.038095 2.371546 3.629843 5.064874 4.817330 19 C 6.697822 3.616304 2.369881 4.881606 4.830673 20 C 5.540351 4.075393 1.368379 3.766372 3.879228 21 C 2.809138 5.800019 2.877367 2.392859 2.688754 22 C 1.770348 6.631361 4.189265 2.863453 2.976773 23 C 1.686713 8.354342 6.609542 4.428905 4.357816 24 C 2.559288 8.493455 6.074356 4.894510 4.864034 25 C 3.990160 9.713580 7.077721 6.353493 6.299696 26 C 4.678312 10.779950 8.432240 7.298242 7.209817 27 C 6.056604 11.953258 9.446485 8.638251 8.542694 28 C 6.761460 12.166253 9.300358 9.129975 9.053066 29 C 6.313115 11.239096 8.095966 8.401786 8.354500 30 C 5.005050 9.986545 6.894188 7.018759 6.987470 31 C 8.185441 13.473049 10.544280 10.554500 10.470399 32 H 8.299374 5.784076 5.418478 5.614452 6.129757 33 H 4.998544 6.000538 5.571145 2.733846 3.436675 34 H 4.727369 2.553143 4.533224 2.445717 1.974867 35 H 8.021899 2.593359 4.539904 6.106597 5.794945 36 H 3.757876 6.092168 2.208966 3.374691 3.653033 37 H 2.419926 9.118401 7.677311 5.200651 5.084177 38 H 4.389058 10.811635 8.817796 7.140949 7.037318 39 H 6.743081 12.804387 10.473166 9.421110 9.308654 40 H 7.148499 11.601247 8.228013 9.034624 9.001115 41 H 4.958653 9.325946 5.952528 6.590173 6.592429 42 H 4.932737 6.229801 2.322451 3.301697 4.062104 43 H 3.922725 6.720190 3.882947 2.526519 3.471032 6 7 8 9 10 6 N 0.000000 7 N 2.261686 0.000000 8 N 2.187937 1.350372 0.000000 9 N 8.010727 6.935910 6.035695 0.000000 10 N 15.565327 14.363444 13.535770 7.600205 0.000000 11 C 1.358497 1.319788 2.079443 8.011492 15.523884 12 C 1.319313 2.206053 1.346419 6.798731 14.321319 13 C 3.592235 2.428773 1.439946 4.681116 12.118550 14 C 4.339721 3.387311 2.478408 3.777685 11.369126 15 C 4.483797 3.304007 2.948252 4.632011 12.042128 16 C 4.464231 3.852089 3.561757 5.552654 12.877194 17 C 5.172595 4.474669 4.550655 6.586126 13.651063 18 C 5.877478 4.697504 5.042887 6.826367 13.623193 19 C 5.854602 4.226549 4.602471 6.121510 12.871025 20 C 5.189189 3.492157 3.579960 5.031594 12.097570 21 C 5.767154 4.600302 3.769039 2.378981 9.926787 22 C 6.742262 5.841361 4.853820 1.340033 8.896624 23 C 8.464876 7.974522 6.819586 2.304575 7.768956 24 C 8.872398 8.023681 7.007246 1.339344 6.856044 25 C 10.294787 9.331627 8.370562 2.436410 5.385364 26 C 11.290624 10.498026 9.456807 3.715773 4.829067 27 C 12.609479 11.719771 10.723841 4.856661 3.506371 28 C 13.016773 11.902626 11.023202 5.057355 2.591646 29 C 12.170391 10.893572 10.113204 4.213181 3.509166 30 C 10.801113 9.572152 8.762381 2.828645 4.830288 31 C 14.420747 13.253889 12.405180 6.455284 1.161941 32 H 2.151031 2.098737 3.121699 8.959334 16.437837 33 H 2.150114 3.232430 2.133290 6.588722 14.014943 34 H 4.278537 4.211757 3.686633 5.761909 13.108374 35 H 6.718614 5.603691 6.057677 7.739596 14.271243 36 H 6.272722 4.752901 4.177870 2.555536 9.723105 37 H 9.182858 8.872676 7.665803 3.341605 7.708098 38 H 11.137381 10.558476 9.431893 4.075373 5.628018 39 H 13.407535 12.625595 11.581794 5.820455 3.487410 40 H 12.668648 11.238567 10.564131 4.851529 3.491773 41 H 10.206061 8.824437 8.120132 2.464732 5.649775 42 H 4.203871 2.493769 2.050612 4.786317 11.992470 43 H 3.978726 3.228562 2.077085 4.578625 11.843453 11 12 13 14 15 11 C 0.000000 12 C 2.086988 0.000000 13 C 3.463800 2.517275 0.000000 14 C 4.318073 3.260007 1.547075 0.000000 15 C 4.176266 3.769942 2.560785 1.565045 0.000000 16 C 4.339168 3.967748 3.593799 2.566629 1.398190 17 C 4.837771 4.969380 4.736524 3.837548 2.399215 18 C 5.237176 5.728324 5.118699 4.366361 2.801330 19 C 5.064171 5.561600 4.439514 3.856509 2.418381 20 C 4.525818 4.648745 3.161558 2.587117 1.395448 21 C 5.669552 4.642389 2.497455 1.476012 2.421303 22 C 6.832646 5.523192 3.577904 2.567471 3.604536 23 C 8.824043 7.182872 5.640744 4.728991 5.828264 24 C 9.024922 7.610399 5.689264 4.789577 5.745399 25 C 10.388159 9.035538 7.008233 6.158301 7.019327 26 C 11.497133 10.004358 8.128314 7.292219 8.226793 27 C 12.762780 11.326968 9.363439 8.551502 9.422095 28 C 13.026593 11.765930 9.621229 8.834906 9.575356 29 C 12.065540 10.961392 8.701657 7.931451 8.566335 30 C 10.722353 9.591195 7.360753 6.558402 7.236495 31 C 14.400035 13.173830 10.993414 10.229307 10.928947 32 H 1.081645 3.131123 4.451161 5.275536 4.928811 33 H 3.147486 1.080312 2.847557 3.368840 4.164468 34 H 4.483862 3.737822 3.830227 2.795566 2.180501 35 H 6.036301 6.692850 6.195301 5.450026 3.885421 36 H 5.947771 5.249935 2.898867 2.193765 2.665760 37 H 9.650227 7.900840 6.552712 5.674607 6.789898 38 H 11.470697 9.839997 8.172677 7.338891 8.365021 39 H 13.631213 12.112446 10.244919 9.439312 10.353548 40 H 12.455634 11.501588 9.153270 8.425785 8.939494 41 H 10.016246 9.047302 6.723730 5.946610 6.501988 42 H 3.741562 3.332471 1.087986 2.175822 2.831199 43 H 4.104074 2.768299 1.092910 2.151518 3.493230 16 17 18 19 20 16 C 0.000000 17 C 1.386698 0.000000 18 C 2.432320 1.397010 0.000000 19 C 2.788430 2.386627 1.380298 0.000000 20 C 2.397978 2.730981 2.379344 1.366996 0.000000 21 C 3.538433 4.670634 4.970050 4.256403 2.987568 22 C 4.474159 5.640917 6.060043 5.461761 4.277651 23 C 6.407344 7.591674 8.189483 7.757490 6.643530 24 C 6.516843 7.593554 7.959000 7.360233 6.286336 25 C 7.820064 8.805820 9.050220 8.392733 7.398243 26 C 8.936489 9.956857 10.295406 9.709199 8.708010 27 C 10.161189 11.117636 11.364500 10.735546 9.791638 28 C 10.402135 11.257862 11.333138 10.610343 9.747068 29 C 9.467106 10.260200 10.220288 9.424838 8.601709 30 C 8.143087 8.994639 9.023391 8.244733 7.352078 31 C 11.761258 12.568295 12.581904 11.840580 11.030270 32 H 4.994508 5.232909 5.484773 5.383804 5.082636 33 H 4.294730 5.440084 6.346422 6.230895 5.234630 34 H 1.083611 2.128460 3.397962 3.870467 3.399606 35 H 3.397187 2.141829 1.089605 2.175031 3.383711 36 H 3.941410 4.853910 4.841553 3.891184 2.681873 37 H 7.262814 8.451765 9.128784 8.768885 7.671439 38 H 8.978178 10.066667 10.544369 10.046942 9.003562 39 H 11.040464 12.020124 12.327813 11.742380 10.788285 40 H 9.886615 10.582560 10.401653 9.541753 8.808838 41 H 7.482394 8.267196 8.181706 7.327746 6.472042 42 H 4.064425 5.020259 5.104763 4.179127 2.923250 43 H 4.457316 5.693112 6.160413 5.490158 4.177193 21 22 23 24 25 21 C 0.000000 22 C 1.383360 0.000000 23 C 3.793136 2.425293 0.000000 24 C 3.529472 2.223625 1.401442 0.000000 25 C 4.806498 3.604292 2.552804 1.470933 0.000000 26 C 6.024901 4.729661 3.019242 2.507523 1.400916 27 C 7.222354 5.986282 4.403754 3.776263 2.420704 28 C 7.415401 6.329864 5.216411 4.264428 2.793719 29 C 6.470437 5.546258 4.968829 3.756117 2.421038 30 C 5.104728 4.162210 3.793504 2.477677 1.401528 31 C 8.794995 7.743747 6.620843 5.694112 4.223423 32 H 6.596903 7.811476 9.860585 10.016315 11.359817 33 H 4.653401 5.286843 6.634343 7.234872 8.680383 34 H 3.870125 4.581888 6.217306 6.557895 7.925665 35 H 6.000283 7.045568 9.118875 8.854718 9.881849 36 H 1.085226 2.090614 4.460864 3.870413 4.926593 37 H 4.839515 3.488192 1.081608 2.236955 2.941607 38 H 6.209197 4.845855 2.713877 2.746348 2.166697 39 H 8.158373 6.875984 5.058437 4.652969 3.404574 40 H 6.951010 6.187942 5.914507 4.624446 3.405365 41 H 4.472532 3.771650 4.066783 2.666874 2.148456 42 H 2.698480 3.901963 6.113108 5.920745 7.114585 43 H 2.777417 3.505700 5.240917 5.412388 6.726396 26 27 28 29 30 26 C 0.000000 27 C 1.385475 0.000000 28 C 2.409624 1.400833 0.000000 29 C 2.790900 2.428216 1.401374 0.000000 30 C 2.416859 2.790208 2.409116 1.384749 0.000000 31 C 3.715825 2.449852 1.429705 2.451885 3.716348 32 H 12.500468 13.749616 13.964680 12.959799 11.631036 33 H 9.535540 10.886468 11.441577 10.747194 9.377692 34 H 8.926406 10.206777 10.588913 9.767813 8.423960 35 H 11.121384 12.142810 12.057927 10.929874 9.789709 36 H 6.254378 7.325203 7.312347 6.219180 4.920651 37 H 2.886652 4.220029 5.268259 5.306579 4.317225 38 H 1.084644 2.129295 3.385086 3.875424 3.407678 39 H 2.147690 1.084408 2.157617 3.410061 3.874601 40 H 3.875445 3.409975 2.158005 1.084561 2.147690 41 H 3.395650 3.874309 3.395809 2.146325 1.084170 42 H 8.320733 9.469907 9.576507 8.554292 7.267642 43 H 7.738876 8.988182 9.342766 8.529263 7.204113 31 32 33 34 35 31 C 0.000000 32 H 15.324078 0.000000 33 H 12.860263 4.163393 0.000000 34 H 11.974960 5.212303 3.838604 0.000000 35 H 13.261877 6.137243 7.332530 4.263142 0.000000 36 H 8.629189 6.780560 5.430873 4.509596 5.818400 37 H 6.600026 10.702325 7.246737 6.962972 10.041642 38 H 4.577243 12.504093 9.267491 8.837763 11.399321 39 H 2.671438 14.637313 11.606111 11.017449 13.106475 40 H 2.674214 13.299486 11.374511 10.288094 11.052937 41 H 4.595259 10.879169 8.945523 7.877951 8.936105 42 H 10.899200 4.583468 3.831345 4.534862 6.143724 43 H 10.716877 5.131491 2.763079 4.512392 7.244133 36 37 38 39 40 36 H 0.000000 37 H 5.539366 0.000000 38 H 6.611089 2.214160 0.000000 39 H 8.327176 4.662673 2.451951 0.000000 40 H 6.541791 6.332001 4.959932 4.304442 0.000000 41 H 4.109223 4.800484 4.301308 4.958713 2.479723 42 H 2.672871 7.088762 8.495586 10.404809 8.889467 43 H 3.319271 6.071642 7.702972 9.812329 9.058150 41 42 43 41 H 0.000000 42 H 6.523983 0.000000 43 H 6.686653 1.782946 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168111 0.0585022 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5268823531 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000279 -0.000120 0.000021 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2855. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 765 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2855. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1711 222. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702377 A.U. after 7 cycles NFock= 7 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 -0.000007188 0.000008932 -0.000001886 2 9 -0.000003397 -0.000003630 -0.000004175 3 9 -0.000010455 -0.000006879 -0.000008368 4 8 0.000013833 0.000014209 0.000003489 5 1 -0.000009746 0.000000412 0.000000031 6 7 -0.000000856 0.000005089 -0.000006578 7 7 -0.000004676 0.000000942 -0.000000069 8 7 0.000006816 0.000000344 -0.000007219 9 7 -0.000001949 0.000002960 0.000009078 10 7 0.000003809 -0.000000957 -0.000003994 11 6 0.000000298 -0.000003286 0.000000199 12 6 -0.000004802 0.000003368 0.000011197 13 6 -0.000001194 0.000000670 0.000000629 14 6 -0.000020457 -0.000014536 0.000003877 15 6 0.000002910 0.000001910 -0.000006914 16 6 0.000002995 -0.000001781 0.000002861 17 6 -0.000000402 0.000013575 0.000008217 18 6 -0.000001026 -0.000010219 -0.000002873 19 6 -0.000010955 -0.000006956 -0.000006543 20 6 0.000016681 0.000004343 0.000017737 21 6 0.000007817 -0.000000304 -0.000004719 22 6 0.000008068 -0.000012833 -0.000003293 23 6 0.000008833 -0.000003682 -0.000001356 24 6 -0.000004915 0.000006303 0.000002422 25 6 0.000001884 0.000003674 -0.000003249 26 6 0.000001554 0.000003658 -0.000001325 27 6 0.000001720 0.000006306 -0.000001167 28 6 0.000003757 -0.000002799 -0.000005063 29 6 0.000000003 -0.000003119 0.000005495 30 6 0.000002661 -0.000006993 -0.000003886 31 6 -0.000002892 0.000004277 0.000010432 32 1 -0.000000961 0.000000353 -0.000002558 33 1 -0.000000162 -0.000002413 -0.000000461 34 1 -0.000002476 -0.000002049 -0.000002881 35 1 -0.000001868 0.000000323 0.000000290 36 1 -0.000002632 0.000001285 0.000002043 37 1 0.000001717 -0.000001446 0.000001172 38 1 0.000002161 -0.000002163 -0.000000729 39 1 0.000001959 0.000000047 0.000002277 40 1 0.000000264 0.000001116 0.000000879 41 1 0.000000575 0.000001002 -0.000001301 42 1 -0.000001433 0.000002831 -0.000001430 43 1 0.000004129 -0.000001887 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020457 RMS 0.000005768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015597 RMS 0.000002873 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -8.31D-09 DEPred=-8.22D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.67D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00057 0.00258 0.00289 0.00702 0.01143 Eigenvalues --- 0.01236 0.01515 0.01550 0.01728 0.01796 Eigenvalues --- 0.01812 0.01868 0.02030 0.02054 0.02074 Eigenvalues --- 0.02075 0.02136 0.02142 0.02147 0.02179 Eigenvalues --- 0.02181 0.02194 0.02209 0.02215 0.02246 Eigenvalues --- 0.02305 0.02314 0.02416 0.02455 0.02520 Eigenvalues --- 0.02540 0.02611 0.03038 0.04043 0.04589 Eigenvalues --- 0.05536 0.06053 0.06406 0.06947 0.07452 Eigenvalues --- 0.08072 0.08395 0.09443 0.12493 0.13277 Eigenvalues --- 0.15699 0.15803 0.15912 0.15985 0.15996 Eigenvalues --- 0.16003 0.16005 0.16013 0.16101 0.16226 Eigenvalues --- 0.16478 0.17169 0.19160 0.22028 0.22302 Eigenvalues --- 0.22559 0.23024 0.23636 0.23813 0.23888 Eigenvalues --- 0.24009 0.24118 0.24580 0.24903 0.24992 Eigenvalues --- 0.25046 0.25114 0.25393 0.25866 0.26693 Eigenvalues --- 0.27629 0.28256 0.32011 0.32784 0.34383 Eigenvalues --- 0.34500 0.34793 0.34959 0.35183 0.35326 Eigenvalues --- 0.35371 0.35439 0.35452 0.35532 0.35750 Eigenvalues --- 0.35831 0.35886 0.36547 0.36990 0.39546 Eigenvalues --- 0.40037 0.41178 0.41753 0.42450 0.42478 Eigenvalues --- 0.43330 0.44632 0.45139 0.45567 0.46359 Eigenvalues --- 0.46684 0.46802 0.47120 0.47994 0.49177 Eigenvalues --- 0.49627 0.50892 0.51776 0.52352 0.53300 Eigenvalues --- 0.54070 0.54770 0.55547 0.56994 0.60157 Eigenvalues --- 0.62714 0.65514 1.27480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.02113874D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.61506 -0.61506 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039729 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34547 -0.00001 0.00001 -0.00002 -0.00001 3.34546 R2 3.18743 -0.00000 -0.00002 0.00000 -0.00002 3.18741 R3 2.54072 0.00001 0.00000 0.00001 0.00001 2.54073 R4 2.58586 -0.00001 0.00000 -0.00002 -0.00002 2.58584 R5 1.82612 0.00001 -0.00000 0.00001 0.00000 1.82612 R6 2.65925 -0.00002 0.00003 -0.00002 0.00001 2.65926 R7 2.56719 -0.00000 0.00001 -0.00000 0.00000 2.56719 R8 2.49314 0.00001 0.00000 0.00001 0.00001 2.49315 R9 2.55183 0.00000 0.00000 -0.00000 0.00000 2.55184 R10 2.49404 0.00000 -0.00000 0.00000 -0.00000 2.49404 R11 2.54436 -0.00000 -0.00000 -0.00001 -0.00001 2.54435 R12 2.72110 0.00000 0.00001 0.00000 0.00001 2.72111 R13 2.53230 0.00001 0.00000 0.00001 0.00001 2.53230 R14 2.53099 -0.00000 0.00000 -0.00000 0.00000 2.53099 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04401 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04149 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92355 0.00001 0.00002 0.00001 0.00002 2.92357 R19 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R20 2.06530 0.00000 -0.00000 0.00001 0.00000 2.06530 R21 2.95751 -0.00000 -0.00006 0.00001 -0.00005 2.95746 R22 2.78926 -0.00000 0.00001 -0.00001 -0.00001 2.78925 R23 2.64220 0.00000 -0.00001 0.00000 -0.00001 2.64219 R24 2.63701 -0.00000 0.00000 -0.00000 0.00000 2.63702 R25 2.62048 0.00000 0.00000 0.00000 0.00001 2.62048 R26 2.04773 0.00000 -0.00000 0.00000 0.00000 2.04773 R27 2.63997 -0.00001 -0.00000 -0.00001 -0.00002 2.63995 R28 2.60838 -0.00000 0.00001 -0.00001 0.00000 2.60839 R29 2.05905 0.00000 -0.00000 0.00000 0.00000 2.05905 R30 2.58325 0.00001 -0.00001 0.00001 0.00000 2.58325 R31 2.61417 -0.00000 -0.00001 -0.00000 -0.00001 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64834 0.00001 0.00001 0.00001 0.00002 2.64836 R34 2.04394 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77966 -0.00000 -0.00000 -0.00000 -0.00001 2.77965 R36 2.64735 -0.00000 -0.00000 -0.00000 -0.00000 2.64735 R37 2.64850 -0.00001 -0.00000 -0.00001 -0.00001 2.64850 R38 2.61817 0.00000 0.00000 0.00000 0.00001 2.61818 R39 2.04968 0.00000 -0.00000 0.00000 -0.00000 2.04968 R40 2.64719 -0.00000 -0.00000 -0.00000 -0.00001 2.64718 R41 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 R42 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R43 2.70175 0.00001 0.00000 0.00001 0.00001 2.70176 R44 2.61680 0.00001 0.00000 0.00001 0.00001 2.61680 R45 2.04952 0.00000 -0.00000 0.00000 -0.00000 2.04952 R46 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04879 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90425 -0.00000 -0.00002 -0.00001 -0.00003 1.90422 A3 1.78713 0.00000 -0.00000 0.00000 0.00000 1.78713 A4 1.78530 -0.00000 0.00001 -0.00000 0.00000 1.78531 A5 1.91595 0.00000 -0.00000 0.00001 0.00000 1.91595 A6 2.11156 0.00000 0.00000 0.00000 0.00001 2.11157 A7 2.25485 -0.00000 0.00000 -0.00001 -0.00001 2.25484 A8 1.95787 -0.00000 0.00001 -0.00000 0.00000 1.95787 A9 2.01095 -0.00000 -0.00001 0.00000 -0.00000 2.01095 A10 2.15117 -0.00000 -0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00001 0.00000 0.00001 2.12105 A12 1.92542 -0.00000 0.00000 -0.00001 -0.00000 1.92542 A13 2.21649 -0.00000 0.00001 -0.00000 0.00001 2.21650 A14 2.14127 0.00000 -0.00001 0.00001 -0.00001 2.14127 A15 1.95637 0.00000 0.00001 -0.00000 0.00001 1.95637 A16 1.87812 -0.00000 -0.00001 -0.00001 -0.00002 1.87810 A17 1.90970 -0.00000 0.00000 -0.00000 0.00000 1.90970 A18 1.92166 -0.00000 0.00000 -0.00001 -0.00001 1.92165 A19 1.88376 0.00000 0.00000 0.00002 0.00002 1.88378 A20 1.91421 0.00000 -0.00001 0.00000 -0.00001 1.91421 A21 1.83759 0.00000 -0.00002 0.00001 -0.00001 1.83758 A22 1.95296 -0.00000 -0.00001 0.00002 0.00001 1.95297 A23 1.95756 -0.00000 -0.00002 -0.00002 -0.00004 1.95752 A24 1.93277 -0.00000 -0.00001 -0.00002 -0.00003 1.93274 A25 1.94402 -0.00000 -0.00005 -0.00001 -0.00006 1.94397 A26 1.84134 0.00001 0.00010 0.00002 0.00012 1.84146 A27 2.09309 0.00000 0.00002 -0.00000 0.00001 2.09310 A28 2.12443 -0.00000 -0.00000 0.00000 -0.00000 2.12442 A29 2.06417 0.00000 -0.00001 0.00000 -0.00001 2.06416 A30 2.07647 0.00000 0.00001 0.00000 0.00001 2.07649 A31 2.13698 0.00000 -0.00003 0.00002 -0.00001 2.13697 A32 2.06791 -0.00000 0.00002 -0.00002 -0.00000 2.06791 A33 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00001 0.00000 0.00001 2.09031 A35 2.12579 0.00000 -0.00000 0.00000 0.00000 2.12579 A36 2.06790 -0.00000 -0.00000 -0.00001 -0.00001 2.06788 A37 2.06668 0.00000 -0.00000 0.00001 0.00001 2.06669 A38 2.14677 -0.00000 0.00001 -0.00000 0.00001 2.14678 A39 2.09455 0.00001 -0.00000 0.00002 0.00002 2.09457 A40 2.05394 0.00000 -0.00001 0.00001 0.00000 2.05394 A41 2.09582 0.00000 0.00001 0.00001 0.00001 2.09584 A42 2.13267 -0.00001 0.00001 -0.00002 -0.00001 2.13266 A43 2.22950 -0.00000 0.00001 -0.00002 -0.00001 2.22949 A44 2.04269 0.00000 0.00000 0.00002 0.00002 2.04271 A45 2.01094 -0.00000 -0.00001 -0.00000 -0.00001 2.01093 A46 1.96706 0.00000 -0.00001 0.00001 -0.00000 1.96705 A47 2.19017 -0.00000 0.00000 -0.00000 0.00000 2.19017 A48 2.12470 -0.00000 0.00000 0.00000 0.00001 2.12470 A49 1.94791 -0.00000 0.00001 -0.00000 0.00001 1.94792 A50 2.09972 -0.00000 -0.00001 -0.00001 -0.00002 2.09970 A51 2.23553 0.00000 0.00000 0.00001 0.00001 2.23554 A52 1.99735 -0.00000 -0.00001 -0.00000 -0.00001 1.99734 A53 2.09689 -0.00000 0.00000 -0.00001 -0.00001 2.09689 A54 2.18889 0.00000 0.00001 0.00001 0.00002 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 0.00000 -0.00000 0.00000 -0.00000 2.08028 A57 2.08003 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 -0.00000 0.00000 0.00000 2.10537 A59 2.10815 -0.00000 0.00001 -0.00000 0.00000 2.10816 A60 2.06966 0.00000 -0.00001 -0.00000 -0.00001 2.06965 A61 2.08952 0.00000 -0.00000 0.00000 0.00000 2.08952 A62 2.10004 0.00000 -0.00000 0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 -0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 -0.00000 0.00000 -0.00000 2.09448 A67 2.08902 0.00000 -0.00000 0.00000 -0.00000 2.08902 A68 2.09325 -0.00000 0.00000 -0.00000 0.00000 2.09325 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07800 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 -0.00000 -0.00000 -0.00001 2.09919 A73 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A74 3.14137 0.00000 0.00001 0.00001 0.00002 3.14139 D1 -0.00528 -0.00000 0.00005 -0.00018 -0.00013 -0.00541 D2 3.08287 -0.00000 0.00003 -0.00007 -0.00004 3.08283 D3 -0.00006 0.00000 -0.00005 0.00019 0.00014 0.00009 D4 3.13467 0.00000 0.00001 0.00007 0.00008 3.13475 D5 -2.86816 -0.00000 -0.00011 0.00005 -0.00006 -2.86822 D6 -0.76741 -0.00000 -0.00014 0.00005 -0.00009 -0.76750 D7 1.29801 0.00000 -0.00003 0.00007 0.00004 1.29805 D8 0.00253 -0.00000 0.00001 -0.00005 -0.00004 0.00249 D9 3.13685 -0.00000 -0.00000 0.00001 0.00000 3.13686 D10 -0.00535 0.00000 0.00001 0.00001 0.00001 -0.00534 D11 3.13694 0.00000 -0.00000 0.00002 0.00001 3.13695 D12 -0.00459 -0.00000 0.00002 -0.00006 -0.00004 -0.00463 D13 -3.10654 -0.00000 0.00002 -0.00001 0.00000 -3.10654 D14 0.00125 0.00000 -0.00002 0.00007 0.00006 0.00131 D15 -3.13321 0.00000 -0.00001 0.00002 0.00001 -3.13320 D16 0.00660 0.00000 -0.00002 0.00004 0.00002 0.00662 D17 -3.13565 0.00000 -0.00001 0.00003 0.00002 -3.13563 D18 3.10434 -0.00000 -0.00001 -0.00002 -0.00003 3.10431 D19 -0.03791 -0.00000 -0.00000 -0.00003 -0.00003 -0.03794 D20 1.78235 -0.00000 0.00003 -0.00003 -0.00000 1.78234 D21 -0.33295 -0.00000 0.00002 -0.00001 0.00001 -0.33294 D22 -2.41176 0.00000 0.00004 -0.00001 0.00003 -2.41173 D23 -1.31111 -0.00000 0.00002 0.00003 0.00005 -1.31106 D24 2.85678 0.00000 0.00002 0.00005 0.00006 2.85685 D25 0.77798 0.00000 0.00003 0.00005 0.00008 0.77806 D26 0.00934 0.00000 -0.00003 0.00012 0.00009 0.00943 D27 -3.08108 -0.00000 -0.00002 0.00001 -0.00001 -3.08109 D28 -0.00956 0.00000 -0.00001 0.00003 0.00003 -0.00954 D29 -3.14127 -0.00000 -0.00001 -0.00003 -0.00004 -3.14131 D30 1.14615 0.00000 -0.00005 0.00013 0.00009 1.14623 D31 -0.96786 0.00000 -0.00002 0.00012 0.00010 -0.96776 D32 -3.01122 -0.00000 -0.00010 0.00010 0.00000 -3.01122 D33 -3.04701 -0.00000 -0.00005 0.00011 0.00006 -3.04694 D34 1.12217 0.00000 -0.00002 0.00010 0.00007 1.12225 D35 -0.92119 -0.00000 -0.00011 0.00009 -0.00002 -0.92122 D36 -0.95804 0.00000 -0.00006 0.00012 0.00006 -0.95798 D37 -3.07205 0.00000 -0.00003 0.00011 0.00008 -3.07197 D38 1.16777 -0.00000 -0.00012 0.00009 -0.00002 1.16775 D39 -0.04554 -0.00000 -0.00006 -0.00008 -0.00013 -0.04567 D40 -3.12728 -0.00000 -0.00007 -0.00008 -0.00015 -3.12743 D41 1.99877 0.00000 -0.00009 -0.00007 -0.00016 1.99861 D42 -1.08297 -0.00000 -0.00010 -0.00007 -0.00017 -1.08314 D43 -2.17887 -0.00000 -0.00009 -0.00008 -0.00017 -2.17904 D44 1.02257 -0.00000 -0.00010 -0.00008 -0.00018 1.02238 D45 0.09479 -0.00000 0.00027 -0.00016 0.00011 0.09490 D46 -3.03442 -0.00000 0.00018 -0.00012 0.00006 -3.03436 D47 -1.95985 -0.00000 0.00033 -0.00015 0.00018 -1.95967 D48 1.19412 -0.00000 0.00025 -0.00011 0.00013 1.19426 D49 2.22517 0.00000 0.00031 -0.00014 0.00017 2.22535 D50 -0.90404 0.00000 0.00022 -0.00010 0.00013 -0.90391 D51 -3.10677 -0.00000 -0.00002 -0.00002 -0.00004 -3.10681 D52 -0.03103 -0.00000 0.00004 -0.00003 0.00002 -0.03101 D53 -0.02298 -0.00000 -0.00001 -0.00001 -0.00003 -0.02301 D54 3.05276 -0.00000 0.00005 -0.00002 0.00003 3.05279 D55 0.05924 0.00000 0.00002 0.00006 0.00007 0.05932 D56 -3.12395 0.00000 0.00003 0.00002 0.00005 -3.12390 D57 -3.02346 -0.00000 0.00001 0.00005 0.00006 -3.02340 D58 0.07654 -0.00000 0.00002 0.00001 0.00003 0.07657 D59 3.13974 -0.00000 -0.00000 -0.00003 -0.00003 3.13971 D60 -0.06147 0.00000 0.00001 0.00001 0.00002 -0.06145 D61 0.06137 -0.00000 -0.00006 -0.00002 -0.00008 0.06129 D62 -3.13984 0.00000 -0.00005 0.00002 -0.00003 -3.13987 D63 -3.10817 0.00000 0.00000 0.00003 0.00003 -3.10814 D64 0.09639 0.00000 -0.00001 0.00003 0.00002 0.09641 D65 0.09387 -0.00000 -0.00001 -0.00001 -0.00002 0.09385 D66 -2.98476 -0.00000 -0.00002 -0.00000 -0.00003 -2.98479 D67 -0.04032 0.00000 0.00001 0.00001 0.00003 -0.04030 D68 3.03523 0.00000 0.00003 0.00001 0.00003 3.03527 D69 3.05455 -0.00000 -0.00001 -0.00005 -0.00006 3.05449 D70 -0.04447 -0.00000 -0.00002 -0.00001 -0.00003 -0.04451 D71 0.08505 -0.00000 -0.00011 -0.00010 -0.00022 0.08483 D72 -3.11452 -0.00000 -0.00013 0.00002 -0.00011 -3.11463 D73 -3.06873 -0.00000 -0.00003 -0.00014 -0.00017 -3.06890 D74 0.01488 -0.00000 -0.00004 -0.00002 -0.00006 0.01482 D75 0.00546 -0.00000 0.00004 -0.00017 -0.00013 0.00533 D76 3.13656 -0.00000 0.00005 -0.00010 -0.00006 3.13650 D77 -3.12860 -0.00000 -0.00002 -0.00004 -0.00007 -3.12867 D78 0.00250 0.00000 -0.00002 0.00003 0.00001 0.00251 D79 -3.08449 -0.00000 -0.00032 -0.00017 -0.00049 -3.08498 D80 0.05740 -0.00000 -0.00032 -0.00017 -0.00049 0.05692 D81 0.06814 -0.00000 -0.00033 -0.00024 -0.00057 0.06758 D82 -3.07315 -0.00000 -0.00032 -0.00024 -0.00056 -3.07371 D83 -3.13881 -0.00000 -0.00001 -0.00000 -0.00001 -3.13882 D84 0.00783 -0.00000 -0.00003 -0.00002 -0.00005 0.00777 D85 0.00248 -0.00000 -0.00001 -0.00000 -0.00002 0.00246 D86 -3.13407 -0.00000 -0.00004 -0.00002 -0.00006 -3.13413 D87 3.13910 0.00000 0.00001 0.00000 0.00001 3.13911 D88 -0.00135 0.00000 0.00001 0.00000 0.00001 -0.00134 D89 -0.00219 0.00000 0.00001 0.00000 0.00001 -0.00218 D90 3.14054 0.00000 0.00001 0.00000 0.00001 3.14055 D91 -0.00091 0.00000 0.00000 0.00000 0.00001 -0.00090 D92 -3.14084 0.00000 -0.00000 -0.00000 -0.00001 -3.14085 D93 3.13575 0.00000 0.00003 0.00002 0.00005 3.13579 D94 -0.00419 0.00000 0.00002 0.00001 0.00003 -0.00415 D95 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D97 3.13897 -0.00000 0.00001 0.00000 0.00002 3.13899 D98 -0.00200 -0.00000 0.00001 0.00000 0.00001 -0.00199 D99 0.00125 0.00000 -0.00001 -0.00000 -0.00001 0.00125 D100 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 -0.00000 0.00000 -0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D105 -3.14054 0.00000 -0.00001 -0.00000 -0.00001 -3.14054 D106 -0.00009 0.00000 -0.00001 -0.00000 -0.00001 -0.00010 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002063 0.000006 NO RMS Displacement 0.000397 0.000004 NO Predicted change in Energy=-5.118814D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197682 5.351231 7.723046 2 9 0 -0.351832 7.412546 1.489373 3 9 0 2.969759 10.153589 4.811000 4 8 0 2.744602 5.923749 5.048019 5 1 0 1.798322 5.735746 4.993033 6 7 0 5.145974 6.096461 1.610847 7 7 0 4.904104 8.155093 2.515693 8 7 0 4.750399 7.200222 3.458087 9 7 0 1.890953 7.721248 8.747756 10 7 0 -0.116661 9.160976 15.935224 11 6 0 5.139639 7.442834 1.429853 12 6 0 4.892789 5.982919 2.900657 13 6 0 4.428837 7.546172 4.818372 14 6 0 2.933150 7.315279 5.139447 15 6 0 2.023441 8.094935 4.132545 16 6 0 1.200227 7.391845 3.247723 17 6 0 0.433560 8.101381 2.335737 18 6 0 0.406793 9.498089 2.325578 19 6 0 1.253053 10.178862 3.177409 20 6 0 2.057766 9.486816 4.038913 21 6 0 2.582439 7.838046 6.474482 22 6 0 2.215860 7.116962 7.596681 23 6 0 1.756267 5.499280 9.344220 24 6 0 1.640022 6.842464 9.726846 25 6 0 1.265387 7.317485 11.067606 26 6 0 1.061476 6.429094 12.131441 27 6 0 0.705808 6.899109 13.385290 28 6 0 0.549464 8.275706 13.592314 29 6 0 0.753202 9.173311 12.535601 30 6 0 1.108136 8.692882 11.286301 31 6 0 0.182095 8.764375 14.884720 32 1 0 5.319726 7.913462 0.472755 33 1 0 4.804618 5.067650 3.467741 34 1 0 1.182184 6.309175 3.206318 35 1 0 -0.322796 9.998043 1.689194 36 1 0 2.599906 8.915545 6.602579 37 1 0 1.593710 4.616973 9.948365 38 1 0 1.182847 5.360167 11.993175 39 1 0 0.549867 6.207046 14.205455 40 1 0 0.631843 10.238551 12.699325 41 1 0 1.267356 9.378796 10.461924 42 1 0 4.684402 8.594104 4.960657 43 1 0 5.018628 6.927780 5.499691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043275 0.000000 3 F 5.669106 5.438702 0.000000 4 O 2.789744 4.946553 4.242454 0.000000 5 H 2.785734 4.439645 4.574138 0.966342 0.000000 6 N 6.826915 5.654441 5.606886 4.196495 4.772429 7 N 6.504067 5.406438 3.606121 4.006871 4.651488 8 N 5.303302 5.472995 3.704514 2.860155 3.635314 9 N 2.600211 7.603256 4.751647 4.200925 4.248381 10 N 9.343993 14.553175 11.587045 11.713142 11.624581 11 C 7.254943 5.491877 4.846517 4.597276 5.174437 12 C 5.560402 5.616191 4.974127 3.037988 3.743643 13 C 4.270007 5.827082 2.987907 2.349817 3.198087 14 C 3.327670 4.911579 2.857484 1.407219 1.950436 15 C 4.522165 3.618554 2.365137 2.464186 2.521288 16 C 5.018719 2.345444 3.633498 2.789528 2.479211 17 C 6.300679 1.344494 4.095215 4.176059 3.810515 18 C 7.038209 2.371547 3.629849 5.064874 4.817354 19 C 6.697849 3.616300 2.369882 4.881587 4.830641 20 C 5.540350 4.075403 1.368370 3.766362 3.879199 21 C 2.809129 5.800198 2.877312 2.392828 2.688717 22 C 1.770341 6.631713 4.189210 2.863390 2.976756 23 C 1.686704 8.354836 6.609481 4.428806 4.357811 24 C 2.559292 8.494024 6.074314 4.894441 4.864039 25 C 3.990164 9.714266 7.077675 6.353424 6.299710 26 C 4.678322 10.780455 8.432216 7.298160 7.209753 27 C 6.056618 11.953872 9.446457 8.638176 8.542656 28 C 6.761471 12.167110 9.300309 9.129913 9.053103 29 C 6.313122 11.240131 8.095896 8.401738 8.354607 30 C 5.005050 9.987520 6.894115 7.018709 6.987577 31 C 8.185457 13.473968 10.544231 10.554443 10.470446 32 H 8.299332 5.783683 5.418568 5.614558 6.129898 33 H 4.998415 6.000121 5.571160 2.733834 3.436668 34 H 4.727550 2.553141 4.533205 2.445725 1.975044 35 H 8.022035 2.593369 4.539911 6.106596 5.794970 36 H 3.757868 6.092342 2.208914 3.374676 3.652985 37 H 2.419909 9.118931 7.677248 5.200539 5.084174 38 H 4.389074 10.811908 8.817799 7.140861 7.037177 39 H 6.743095 12.804883 10.473150 9.421027 9.308570 40 H 7.148504 11.602454 8.227924 9.034586 9.001270 41 H 4.958654 9.327088 5.952430 6.590142 6.592610 42 H 4.932626 6.229731 2.322583 3.301704 4.062108 43 H 3.922570 6.720080 3.883040 2.526515 3.471026 6 7 8 9 10 6 N 0.000000 7 N 2.261683 0.000000 8 N 2.187936 1.350374 0.000000 9 N 8.010653 6.935842 6.035602 0.000000 10 N 15.565164 14.363275 13.535574 7.600199 0.000000 11 C 1.358499 1.319787 2.079447 8.011441 15.523739 12 C 1.319319 2.206052 1.346414 6.798631 14.321123 13 C 3.592236 2.428784 1.439950 4.680980 12.118314 14 C 4.339715 3.387334 2.478428 3.777682 11.369113 15 C 4.483645 3.303945 2.948170 4.632210 12.042413 16 C 4.463888 3.851898 3.561557 5.553015 12.877760 17 C 5.172235 4.474487 4.550479 6.586538 13.651796 18 C 5.877223 4.697403 5.042785 6.826733 13.623880 19 C 5.854481 4.226546 4.602446 6.121729 12.871443 20 C 5.189126 3.492180 3.579963 5.031726 12.097790 21 C 5.767129 4.600289 3.769020 2.378985 9.926778 22 C 6.742195 5.841302 4.853739 1.340037 8.896625 23 C 8.464739 7.974397 6.819428 2.304572 7.768990 24 C 8.872297 8.023587 7.007123 1.339345 6.856047 25 C 10.294666 9.331509 8.370414 2.436403 5.385371 26 C 11.290556 10.497974 9.456736 3.715779 4.829074 27 C 12.609394 11.719698 10.723746 4.856665 3.506374 28 C 13.016627 11.902477 11.023025 5.057347 2.591650 29 C 12.170197 10.893361 10.112958 4.213162 3.509166 30 C 10.800923 9.571946 8.762137 2.828619 4.830292 31 C 14.420594 13.253732 12.404995 6.455279 1.161941 32 H 2.151031 2.098743 3.121706 8.959301 16.437716 33 H 2.150124 3.232429 2.133283 6.588595 14.014722 34 H 4.278131 4.211540 3.686396 5.762278 13.108959 35 H 6.718328 5.603575 6.057565 7.740012 14.272090 36 H 6.272726 4.752921 4.177893 2.555532 9.723077 37 H 9.182683 8.872520 7.665609 3.341607 7.708166 38 H 11.137380 10.558505 9.431911 4.075397 5.628021 39 H 13.407482 12.625561 11.581744 5.820463 3.487415 40 H 12.668411 11.238299 10.563826 4.851502 3.491771 41 H 10.205830 8.824170 8.119822 2.464693 5.649775 42 H 4.203867 2.493762 2.050604 4.786163 11.992192 43 H 3.978746 3.228568 2.077094 4.578413 11.843086 11 12 13 14 15 11 C 0.000000 12 C 2.086995 0.000000 13 C 3.463809 2.517269 0.000000 14 C 4.318096 3.259993 1.547088 0.000000 15 C 4.176179 3.769791 2.560749 1.565019 0.000000 16 C 4.338919 3.967435 3.593700 2.566613 1.398187 17 C 4.837509 4.969079 4.736452 3.837538 2.399225 18 C 5.237006 5.728115 5.118676 4.366349 2.801343 19 C 5.064124 5.561494 4.439530 3.856479 2.418375 20 C 4.525814 4.648685 3.161587 2.587092 1.395449 21 C 5.669546 4.642353 2.497415 1.476009 2.421392 22 C 6.832601 5.523101 3.577778 2.567457 3.604677 23 C 8.823934 7.182701 5.640541 4.728956 5.828410 24 C 9.024847 7.610268 5.689096 4.789568 5.745598 25 C 10.388061 9.035384 7.008041 6.158287 7.019554 26 C 11.497089 10.004269 8.128220 7.292219 8.226952 27 C 12.762717 11.326859 9.363318 8.551501 9.422284 28 C 13.026467 11.765750 9.621009 8.834893 9.575621 29 C 12.065364 10.961156 8.701351 7.931428 8.566665 30 C 10.722182 9.590960 7.360442 6.558374 7.236819 31 C 14.399901 13.173644 10.993189 10.229297 10.929225 32 H 1.081646 3.131131 4.451176 5.275564 4.928741 33 H 3.147495 1.080313 2.847541 3.368803 4.164297 34 H 4.483577 3.737441 3.830097 2.795553 2.180493 35 H 6.036104 6.692622 6.195276 5.450014 3.885436 36 H 5.947791 5.249937 2.898891 2.193777 2.665855 37 H 9.650085 7.900628 6.552479 5.674561 6.790040 38 H 11.470722 9.839989 8.172691 7.338911 8.365109 39 H 13.631184 12.112377 10.244853 9.439318 10.353698 40 H 12.455411 11.501303 9.152896 8.425751 8.939875 41 H 10.016029 9.047017 6.723330 5.946573 6.502384 42 H 3.741556 3.332463 1.087989 2.175831 2.831193 43 H 4.104084 2.768317 1.092912 2.151546 3.493205 16 17 18 19 20 16 C 0.000000 17 C 1.386700 0.000000 18 C 2.432315 1.397001 0.000000 19 C 2.788405 2.386611 1.380299 0.000000 20 C 2.397970 2.730986 2.379361 1.366997 0.000000 21 C 3.538584 4.670785 4.970169 4.256451 2.987594 22 C 4.474428 5.641206 6.060282 5.461886 4.277723 23 C 6.407672 7.592056 8.189805 7.757660 6.643616 24 C 6.517229 7.594005 7.959395 7.360464 6.286469 25 C 7.820508 8.806359 9.050706 8.393023 7.398404 26 C 8.936811 9.957240 10.295742 9.709385 8.708115 27 C 10.161570 11.118102 11.364917 10.735786 9.791771 28 C 10.402657 11.258524 11.333752 10.610716 9.747269 29 C 9.467742 10.261015 10.221060 9.425325 8.601970 30 C 8.143704 8.995416 9.024123 8.245197 7.352330 31 C 11.761808 12.569000 12.582562 11.840982 11.030485 32 H 4.994277 5.232650 5.484606 5.383773 5.082647 33 H 4.294406 5.439770 6.346195 6.230763 5.234545 34 H 1.083611 2.128462 3.397956 3.870444 3.399597 35 H 3.397188 2.141826 1.089605 2.175036 3.383727 36 H 3.941551 4.854056 4.841678 3.891244 2.681912 37 H 7.263150 8.452168 9.129126 8.769065 7.671528 38 H 8.978360 10.066866 10.544529 10.047014 9.003610 39 H 11.040770 12.020492 12.328135 11.742555 10.788384 40 H 9.887345 10.583514 10.402575 9.542346 8.809149 41 H 7.483126 8.268127 8.182600 7.328334 6.472364 42 H 4.064363 5.020223 5.104780 4.179186 2.923314 43 H 4.457230 5.693047 6.160398 5.490181 4.177228 21 22 23 24 25 21 C 0.000000 22 C 1.383356 0.000000 23 C 3.793124 2.425287 0.000000 24 C 3.529477 2.223633 1.401450 0.000000 25 C 4.806495 3.604293 2.552821 1.470929 0.000000 26 C 6.024920 4.729673 3.019253 2.507522 1.400915 27 C 7.222369 5.986293 4.403775 3.776264 2.420708 28 C 7.415394 6.329864 5.216438 4.264427 2.793722 29 C 6.470410 5.546248 4.968859 3.756115 2.421039 30 C 5.104695 4.162195 3.793527 2.477670 1.401525 31 C 8.794989 7.743751 6.620876 5.694115 4.223431 32 H 6.596905 7.811448 9.860497 10.016260 11.359741 33 H 4.653350 5.286728 6.634135 7.234710 8.680199 34 H 3.870279 4.582171 6.217664 6.558300 7.926125 35 H 6.000413 7.045836 9.119255 8.855179 9.882425 36 H 1.085227 2.090605 4.460851 3.870411 4.926581 37 H 4.839500 3.488185 1.081610 2.236968 2.941643 38 H 6.209244 4.845885 2.713876 2.746354 2.166699 39 H 8.158398 6.876000 5.058452 4.652970 3.404577 40 H 6.950965 6.187924 5.914538 4.624442 3.405365 41 H 4.472477 3.771627 4.066810 2.666871 2.148455 42 H 2.698433 3.901829 6.112899 5.920562 7.114369 43 H 2.777376 3.505519 5.240612 5.412125 6.726096 26 27 28 29 30 26 C 0.000000 27 C 1.385479 0.000000 28 C 2.409624 1.400829 0.000000 29 C 2.790897 2.428211 1.401373 0.000000 30 C 2.416853 2.790205 2.409118 1.384753 0.000000 31 C 3.715830 2.449853 1.429709 2.451887 3.716353 32 H 12.500439 13.749571 13.964578 12.959653 11.630896 33 H 9.535425 10.886333 11.441370 10.746930 9.377428 34 H 8.926744 10.207175 10.589452 9.768461 8.424587 35 H 11.121786 12.143314 12.058672 10.930806 9.790581 36 H 6.254400 7.325215 7.312325 6.219124 4.920589 37 H 2.886672 4.220068 5.268315 5.306643 4.317278 38 H 1.084643 2.129294 3.385083 3.875420 3.407674 39 H 2.147693 1.084408 2.157614 3.410056 3.874598 40 H 3.875441 3.409969 2.158003 1.084560 2.147693 41 H 3.395647 3.874306 3.395809 2.146326 1.084171 42 H 8.320637 9.469776 9.576252 8.553923 7.267269 43 H 7.738723 8.987987 9.342423 8.528792 7.203637 31 32 33 34 35 31 C 0.000000 32 H 15.323969 0.000000 33 H 12.860050 4.163403 0.000000 34 H 11.975527 5.212040 3.838197 0.000000 35 H 13.262683 6.137039 7.332283 4.263142 0.000000 36 H 8.629166 6.780585 5.430862 4.509733 5.818535 37 H 6.600091 10.702206 7.246483 6.963339 10.042053 38 H 4.577244 12.504125 9.267460 8.837956 11.399512 39 H 2.671440 14.637297 11.606017 11.017771 13.106868 40 H 2.674213 13.299297 11.374199 10.288832 11.054057 41 H 4.595261 10.878989 8.945211 7.878683 8.937161 42 H 10.898935 4.583467 3.831335 4.534770 6.143741 43 H 10.716524 5.131502 2.763097 4.512265 7.244116 36 37 38 39 40 36 H 0.000000 37 H 5.539353 0.000000 38 H 6.611149 2.214135 0.000000 39 H 8.327205 4.662698 2.451948 0.000000 40 H 6.541707 6.332070 4.959928 4.304438 0.000000 41 H 4.109116 4.800543 4.301308 4.958711 2.479721 42 H 2.672893 7.088524 8.495619 10.404745 8.889006 43 H 3.319305 6.071292 7.702984 9.812217 9.057583 41 42 43 41 H 0.000000 42 H 6.523487 0.000000 43 H 6.686051 1.782947 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168308 0.0585000 0.0554109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5274402577 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000298 -0.000185 0.000078 Rot= 1.000000 0.000003 -0.000001 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3048. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3048. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2164 1833. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 7 cycles NFock= 7 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 0.000006919 0.000005014 0.000000284 2 9 -0.000002655 -0.000001511 -0.000000921 3 9 -0.000007833 -0.000002540 -0.000004070 4 8 0.000010725 0.000014371 -0.000001276 5 1 -0.000010275 -0.000001192 -0.000002252 6 7 0.000003003 0.000003965 -0.000001571 7 7 0.000001980 0.000003432 0.000003895 8 7 0.000001437 0.000002718 -0.000005095 9 7 -0.000000126 0.000002881 0.000010068 10 7 0.000003098 -0.000000931 -0.000003721 11 6 -0.000007493 -0.000008001 0.000000610 12 6 -0.000003053 0.000001584 0.000003359 13 6 0.000000495 0.000003893 -0.000003518 14 6 -0.000006975 -0.000020901 0.000006722 15 6 -0.000004208 0.000008927 -0.000008824 16 6 0.000000329 -0.000006082 0.000004747 17 6 0.000001256 0.000007515 0.000005524 18 6 -0.000002039 -0.000005926 -0.000000880 19 6 -0.000008947 -0.000006043 -0.000005980 20 6 0.000013053 0.000000180 0.000010387 21 6 0.000002366 0.000005162 -0.000000374 22 6 -0.000001973 -0.000010019 -0.000005522 23 6 -0.000004795 -0.000002650 0.000002509 24 6 0.000004348 0.000004366 -0.000003499 25 6 0.000002446 0.000000610 -0.000001618 26 6 0.000000600 0.000003945 0.000002255 27 6 0.000002837 0.000002179 -0.000004232 28 6 0.000002271 0.000000291 -0.000001819 29 6 0.000000855 -0.000004024 0.000001732 30 6 0.000000781 -0.000001501 -0.000000872 31 6 -0.000001000 0.000003308 0.000007744 32 1 -0.000001202 0.000000588 -0.000001274 33 1 -0.000000030 -0.000002419 -0.000001653 34 1 -0.000000676 -0.000002037 -0.000002782 35 1 -0.000001023 0.000000616 0.000000002 36 1 -0.000000508 0.000000071 0.000001605 37 1 0.000001139 -0.000000315 0.000001072 38 1 0.000002251 -0.000001867 -0.000000684 39 1 0.000001953 -0.000000021 0.000002144 40 1 0.000000246 0.000001489 0.000000785 41 1 0.000000681 0.000000460 -0.000000919 42 1 -0.000002433 0.000002192 -0.000000852 43 1 0.000002175 -0.000001778 -0.000001236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020901 RMS 0.000004675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013227 RMS 0.000002280 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= -4.60D-09 DEPred=-5.12D-09 R= 8.98D-01 Trust test= 8.98D-01 RLast= 1.31D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00049 0.00269 0.00288 0.00643 0.01133 Eigenvalues --- 0.01231 0.01511 0.01543 0.01715 0.01796 Eigenvalues --- 0.01818 0.01866 0.02028 0.02050 0.02074 Eigenvalues --- 0.02075 0.02137 0.02142 0.02144 0.02178 Eigenvalues --- 0.02181 0.02208 0.02215 0.02219 0.02253 Eigenvalues --- 0.02309 0.02324 0.02421 0.02455 0.02527 Eigenvalues --- 0.02599 0.02611 0.03836 0.04093 0.04746 Eigenvalues --- 0.05541 0.06297 0.06432 0.06999 0.07481 Eigenvalues --- 0.08005 0.08395 0.09448 0.12380 0.13118 Eigenvalues --- 0.15669 0.15707 0.15903 0.15985 0.15996 Eigenvalues --- 0.16003 0.16005 0.16014 0.16104 0.16206 Eigenvalues --- 0.16359 0.16744 0.19158 0.22031 0.22354 Eigenvalues --- 0.22538 0.23033 0.23637 0.23844 0.23854 Eigenvalues --- 0.24117 0.24215 0.24340 0.24942 0.25000 Eigenvalues --- 0.25051 0.25100 0.25450 0.25863 0.26532 Eigenvalues --- 0.27775 0.28153 0.32191 0.32756 0.34378 Eigenvalues --- 0.34683 0.34848 0.34964 0.35191 0.35325 Eigenvalues --- 0.35372 0.35450 0.35465 0.35531 0.35744 Eigenvalues --- 0.35823 0.35887 0.36549 0.37136 0.39802 Eigenvalues --- 0.40119 0.41189 0.41770 0.42263 0.42477 Eigenvalues --- 0.43457 0.44656 0.45026 0.45637 0.46251 Eigenvalues --- 0.46630 0.46683 0.47073 0.47545 0.48728 Eigenvalues --- 0.49285 0.51042 0.51785 0.52356 0.52572 Eigenvalues --- 0.54101 0.54824 0.55466 0.56742 0.58969 Eigenvalues --- 0.61060 0.67585 1.27281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.39694737D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.06472 -0.06472 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34546 -0.00000 -0.00000 -0.00002 -0.00002 3.34544 R2 3.18741 0.00000 -0.00000 0.00000 -0.00000 3.18741 R3 2.54073 0.00000 0.00000 0.00001 0.00001 2.54073 R4 2.58584 -0.00001 -0.00000 -0.00002 -0.00002 2.58582 R5 1.82612 0.00001 0.00000 0.00001 0.00001 1.82613 R6 2.65926 -0.00001 0.00000 -0.00002 -0.00002 2.65923 R7 2.56719 -0.00000 0.00000 -0.00001 -0.00001 2.56718 R8 2.49315 -0.00000 0.00000 0.00001 0.00001 2.49316 R9 2.55184 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 -0.00000 0.00000 0.00000 2.49404 R11 2.54435 0.00000 -0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 -0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53230 0.00001 0.00000 0.00001 0.00001 2.53231 R14 2.53099 -0.00001 0.00000 -0.00000 -0.00000 2.53099 R15 2.19575 -0.00000 -0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92357 0.00000 0.00000 0.00001 0.00001 2.92359 R19 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R20 2.06530 0.00000 0.00000 0.00001 0.00001 2.06531 R21 2.95746 0.00000 -0.00000 0.00001 0.00001 2.95746 R22 2.78925 0.00000 -0.00000 -0.00001 -0.00001 2.78925 R23 2.64219 0.00000 -0.00000 0.00000 -0.00000 2.64219 R24 2.63702 -0.00000 0.00000 -0.00001 -0.00001 2.63701 R25 2.62048 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63995 -0.00001 -0.00000 -0.00001 -0.00001 2.63994 R28 2.60839 -0.00000 0.00000 -0.00001 -0.00001 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05906 R30 2.58325 0.00000 0.00000 0.00001 0.00001 2.58326 R31 2.61416 0.00000 -0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 -0.00000 -0.00001 -0.00001 2.77965 R36 2.64735 -0.00000 -0.00000 -0.00000 -0.00000 2.64734 R37 2.64850 -0.00000 -0.00000 -0.00001 -0.00001 2.64849 R38 2.61818 -0.00000 0.00000 0.00000 0.00000 2.61818 R39 2.04968 0.00000 -0.00000 0.00000 0.00000 2.04968 R40 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R41 2.04923 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64821 -0.00000 -0.00000 -0.00000 -0.00000 2.64821 R43 2.70176 0.00000 0.00000 0.00001 0.00001 2.70177 R44 2.61680 0.00000 0.00000 0.00000 0.00001 2.61681 R45 2.04952 0.00000 -0.00000 0.00000 0.00000 2.04952 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90422 -0.00000 -0.00000 -0.00001 -0.00001 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78531 -0.00000 0.00000 -0.00001 -0.00001 1.78530 A5 1.91595 0.00000 0.00000 0.00001 0.00001 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25484 -0.00000 -0.00000 -0.00001 -0.00001 2.25483 A8 1.95787 -0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01095 0.00000 -0.00000 0.00000 0.00000 2.01095 A10 2.15117 -0.00000 -0.00000 -0.00000 -0.00000 2.15116 A11 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A12 1.92542 -0.00000 -0.00000 -0.00000 -0.00000 1.92542 A13 2.21650 -0.00000 0.00000 -0.00001 -0.00001 2.21649 A14 2.14127 0.00000 -0.00000 0.00001 0.00001 2.14128 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87810 0.00000 -0.00000 -0.00000 -0.00000 1.87810 A17 1.90970 -0.00000 0.00000 -0.00001 -0.00001 1.90969 A18 1.92165 -0.00000 -0.00000 -0.00001 -0.00001 1.92164 A19 1.88378 0.00000 0.00000 0.00001 0.00002 1.88380 A20 1.91421 0.00000 -0.00000 0.00001 0.00001 1.91421 A21 1.83758 0.00000 -0.00000 0.00002 0.00002 1.83760 A22 1.95297 -0.00000 0.00000 -0.00001 -0.00001 1.95296 A23 1.95752 0.00000 -0.00000 0.00002 0.00001 1.95753 A24 1.93274 -0.00000 -0.00000 -0.00003 -0.00004 1.93270 A25 1.94397 -0.00000 -0.00000 -0.00002 -0.00003 1.94394 A26 1.84146 0.00000 0.00001 0.00003 0.00004 1.84150 A27 2.09310 -0.00000 0.00000 -0.00001 -0.00001 2.09309 A28 2.12442 0.00000 -0.00000 0.00000 0.00000 2.12442 A29 2.06416 0.00000 -0.00000 0.00001 0.00001 2.06417 A30 2.07649 -0.00000 0.00000 -0.00000 -0.00000 2.07648 A31 2.13697 0.00000 -0.00000 0.00001 0.00001 2.13698 A32 2.06791 -0.00000 -0.00000 -0.00001 -0.00001 2.06790 A33 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 A34 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A35 2.12579 0.00000 0.00000 0.00001 0.00001 2.12580 A36 2.06788 -0.00000 -0.00000 -0.00001 -0.00001 2.06787 A37 2.06669 0.00000 0.00000 0.00002 0.00002 2.06671 A38 2.14678 -0.00000 0.00000 -0.00000 -0.00000 2.14678 A39 2.09457 0.00000 0.00000 0.00002 0.00002 2.09460 A40 2.05394 0.00000 0.00000 0.00002 0.00002 2.05395 A41 2.09584 0.00000 0.00000 0.00001 0.00001 2.09585 A42 2.13266 -0.00001 -0.00000 -0.00002 -0.00002 2.13264 A43 2.22949 0.00000 -0.00000 0.00000 0.00000 2.22949 A44 2.04271 0.00000 0.00000 0.00001 0.00001 2.04273 A45 2.01093 -0.00000 -0.00000 -0.00001 -0.00002 2.01091 A46 1.96705 0.00000 -0.00000 0.00000 0.00000 1.96706 A47 2.19017 0.00000 0.00000 0.00001 0.00001 2.19018 A48 2.12470 -0.00000 0.00000 -0.00001 -0.00001 2.12469 A49 1.94792 -0.00000 0.00000 -0.00001 -0.00001 1.94791 A50 2.09970 0.00000 -0.00000 0.00000 0.00000 2.09970 A51 2.23554 0.00000 0.00000 0.00001 0.00001 2.23554 A52 1.99734 0.00000 -0.00000 0.00000 0.00000 1.99734 A53 2.09689 -0.00000 -0.00000 -0.00001 -0.00001 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18892 A55 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 -0.00000 0.00000 0.00000 2.08028 A57 2.08002 -0.00000 -0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 -0.00000 0.00000 0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 0.00000 -0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 -0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 -0.00000 -0.00000 -0.00000 2.09447 A67 2.08902 0.00000 -0.00000 0.00000 0.00000 2.08902 A68 2.09325 -0.00000 0.00000 -0.00000 -0.00000 2.09325 A69 2.10091 -0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 -0.00000 0.00000 0.00000 2.09919 A73 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14139 0.00000 0.00000 0.00001 0.00002 3.14141 D1 -0.00541 0.00000 -0.00001 0.00008 0.00008 -0.00534 D2 3.08283 0.00000 -0.00000 0.00009 0.00008 3.08292 D3 0.00009 -0.00000 0.00001 -0.00008 -0.00007 0.00001 D4 3.13475 -0.00000 0.00001 -0.00003 -0.00002 3.13473 D5 -2.86822 0.00000 -0.00000 0.00009 0.00009 -2.86813 D6 -0.76750 -0.00000 -0.00001 0.00006 0.00005 -0.76745 D7 1.29805 0.00000 0.00000 0.00010 0.00010 1.29816 D8 0.00249 0.00000 -0.00000 0.00004 0.00004 0.00253 D9 3.13686 -0.00000 0.00000 -0.00000 -0.00000 3.13685 D10 -0.00534 -0.00000 0.00000 -0.00003 -0.00003 -0.00537 D11 3.13695 -0.00000 0.00000 -0.00002 -0.00001 3.13694 D12 -0.00463 0.00000 -0.00000 0.00001 0.00000 -0.00463 D13 -3.10654 0.00000 0.00000 0.00004 0.00004 -3.10650 D14 0.00131 -0.00000 0.00000 -0.00003 -0.00003 0.00128 D15 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13318 D16 0.00662 0.00000 0.00000 0.00002 0.00002 0.00664 D17 -3.13563 -0.00000 0.00000 0.00000 0.00000 -3.13563 D18 3.10431 -0.00000 -0.00000 -0.00002 -0.00002 3.10430 D19 -0.03794 -0.00000 -0.00000 -0.00003 -0.00003 -0.03798 D20 1.78234 -0.00000 -0.00000 -0.00000 -0.00000 1.78234 D21 -0.33294 0.00000 0.00000 0.00001 0.00001 -0.33293 D22 -2.41173 0.00000 0.00000 0.00001 0.00001 -2.41172 D23 -1.31106 -0.00000 0.00000 0.00003 0.00004 -1.31102 D24 2.85685 0.00000 0.00000 0.00004 0.00005 2.85689 D25 0.77806 0.00000 0.00001 0.00004 0.00005 0.77810 D26 0.00943 -0.00000 0.00001 -0.00006 -0.00005 0.00937 D27 -3.08109 -0.00000 -0.00000 -0.00006 -0.00006 -3.08115 D28 -0.00954 -0.00000 0.00000 -0.00000 -0.00000 -0.00954 D29 -3.14131 0.00000 -0.00000 0.00002 0.00002 -3.14130 D30 1.14623 -0.00000 0.00001 0.00000 0.00001 1.14624 D31 -0.96776 0.00000 0.00001 0.00002 0.00003 -0.96773 D32 -3.01122 0.00000 0.00000 0.00002 0.00002 -3.01120 D33 -3.04694 -0.00000 0.00000 -0.00001 -0.00000 -3.04695 D34 1.12225 0.00000 0.00000 0.00002 0.00002 1.12227 D35 -0.92122 0.00000 -0.00000 0.00001 0.00001 -0.92121 D36 -0.95798 -0.00000 0.00000 0.00000 0.00001 -0.95797 D37 -3.07197 0.00000 0.00000 0.00003 0.00003 -3.07194 D38 1.16775 0.00000 -0.00000 0.00002 0.00002 1.16777 D39 -0.04567 0.00000 -0.00001 -0.00003 -0.00004 -0.04571 D40 -3.12743 0.00000 -0.00001 -0.00004 -0.00005 -3.12748 D41 1.99861 0.00000 -0.00001 -0.00004 -0.00005 1.99856 D42 -1.08314 0.00000 -0.00001 -0.00005 -0.00006 -1.08320 D43 -2.17904 -0.00000 -0.00001 -0.00007 -0.00008 -2.17912 D44 1.02238 -0.00000 -0.00001 -0.00007 -0.00008 1.02230 D45 0.09490 0.00000 0.00001 -0.00001 -0.00000 0.09490 D46 -3.03436 0.00000 0.00000 -0.00001 -0.00001 -3.03436 D47 -1.95967 -0.00000 0.00001 -0.00003 -0.00002 -1.95969 D48 1.19426 -0.00000 0.00001 -0.00003 -0.00002 1.19423 D49 2.22535 0.00000 0.00001 0.00001 0.00002 2.22536 D50 -0.90391 0.00000 0.00001 0.00000 0.00001 -0.90390 D51 -3.10681 -0.00000 -0.00000 -0.00002 -0.00002 -3.10684 D52 -0.03101 -0.00000 0.00000 -0.00003 -0.00003 -0.03105 D53 -0.02301 -0.00000 -0.00000 -0.00002 -0.00002 -0.02302 D54 3.05279 -0.00000 0.00000 -0.00003 -0.00003 3.05277 D55 0.05932 -0.00000 0.00000 -0.00001 -0.00001 0.05931 D56 -3.12390 -0.00000 0.00000 0.00004 0.00004 -3.12386 D57 -3.02340 -0.00000 0.00000 -0.00002 -0.00001 -3.02342 D58 0.07657 -0.00000 0.00000 0.00003 0.00003 0.07660 D59 3.13971 -0.00000 -0.00000 -0.00002 -0.00002 3.13969 D60 -0.06145 0.00000 0.00000 0.00000 0.00000 -0.06145 D61 0.06129 0.00000 -0.00001 -0.00001 -0.00002 0.06127 D62 -3.13987 0.00000 -0.00000 0.00001 0.00001 -3.13986 D63 -3.10814 0.00000 0.00000 0.00002 0.00002 -3.10812 D64 0.09641 -0.00000 0.00000 0.00001 0.00001 0.09642 D65 0.09385 -0.00000 -0.00000 -0.00000 -0.00001 0.09384 D66 -2.98479 -0.00000 -0.00000 -0.00001 -0.00002 -2.98480 D67 -0.04030 0.00000 0.00000 0.00002 0.00002 -0.04027 D68 3.03527 0.00000 0.00000 0.00003 0.00003 3.03530 D69 3.05449 0.00000 -0.00000 0.00002 0.00001 3.05450 D70 -0.04451 -0.00000 -0.00000 -0.00004 -0.00004 -0.04454 D71 0.08483 0.00000 -0.00001 -0.00002 -0.00003 0.08480 D72 -3.11463 -0.00000 -0.00001 -0.00002 -0.00002 -3.11466 D73 -3.06890 0.00000 -0.00001 -0.00002 -0.00003 -3.06893 D74 0.01482 0.00000 -0.00000 -0.00002 -0.00002 0.01480 D75 0.00533 0.00000 -0.00001 0.00007 0.00006 0.00539 D76 3.13650 0.00000 -0.00000 0.00005 0.00004 3.13655 D77 -3.12867 0.00000 -0.00000 0.00001 0.00001 -3.12866 D78 0.00251 -0.00000 0.00000 -0.00001 -0.00001 0.00250 D79 -3.08498 -0.00000 -0.00003 -0.00001 -0.00004 -3.08502 D80 0.05692 -0.00000 -0.00003 -0.00000 -0.00003 0.05689 D81 0.06758 0.00000 -0.00004 0.00002 -0.00002 0.06756 D82 -3.07371 0.00000 -0.00004 0.00002 -0.00001 -3.07372 D83 -3.13882 0.00000 -0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 -0.00000 0.00000 -0.00000 0.00777 D85 0.00246 -0.00000 -0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 -0.00000 -0.00000 -0.00001 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D90 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 0.00000 -0.00000 0.00000 0.00000 -3.14085 D93 3.13579 0.00000 0.00000 0.00000 0.00001 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 -0.00000 0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00125 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 -0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 -0.00000 0.00000 -0.00007 D103 0.00034 0.00000 -0.00000 0.00000 0.00000 0.00034 D104 3.14078 0.00000 -0.00000 0.00000 0.00000 3.14078 D105 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 0.00000 -0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000472 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-2.605876D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197652 5.351207 7.723073 2 9 0 -0.351644 7.412441 1.489206 3 9 0 2.969602 10.153590 4.811089 4 8 0 2.744593 5.923738 5.048020 5 1 0 1.798310 5.735741 4.992949 6 7 0 5.145945 6.096564 1.610838 7 7 0 4.904067 8.155177 2.515729 8 7 0 4.750387 7.200284 3.458103 9 7 0 1.891012 7.721227 8.747797 10 7 0 -0.116578 9.161036 15.935247 11 6 0 5.139573 7.442937 1.429868 12 6 0 4.892767 5.982993 2.900650 13 6 0 4.428816 7.546192 4.818397 14 6 0 2.933127 7.315256 5.139468 15 6 0 2.023443 8.094900 4.132529 16 6 0 1.200315 7.391785 3.247648 17 6 0 0.433646 8.101303 2.335648 18 6 0 0.406791 9.498002 2.325524 19 6 0 1.252968 10.178790 3.177420 20 6 0 2.057710 9.486782 4.038936 21 6 0 2.582436 7.838016 6.474507 22 6 0 2.215875 7.116928 7.596710 23 6 0 1.756157 5.499257 9.344225 24 6 0 1.640016 6.842448 9.726871 25 6 0 1.265398 7.317483 11.067626 26 6 0 1.061374 6.429094 12.131441 27 6 0 0.705723 6.899123 13.385290 28 6 0 0.549507 8.275729 13.592337 29 6 0 0.753355 9.173329 12.535643 30 6 0 1.108274 8.692888 11.286340 31 6 0 0.182152 8.764416 14.884744 32 1 0 5.319647 7.913585 0.472776 33 1 0 4.804611 5.067706 3.467711 34 1 0 1.182337 6.309114 3.206194 35 1 0 -0.322785 9.997943 1.689114 36 1 0 2.599903 8.915513 6.602623 37 1 0 1.593530 4.616950 9.948352 38 1 0 1.182641 5.360157 11.993154 39 1 0 0.549694 6.207061 14.205442 40 1 0 0.632093 10.238579 12.699384 41 1 0 1.267579 9.378802 10.461979 42 1 0 4.684347 8.594132 4.960701 43 1 0 5.018637 6.927801 5.499694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043344 0.000000 3 F 5.669077 5.438702 0.000000 4 O 2.789775 4.946522 4.242454 0.000000 5 H 2.785842 4.439577 4.574099 0.966348 0.000000 6 N 6.826962 5.654185 5.606919 4.196496 4.772371 7 N 6.504103 5.406284 3.606174 4.006887 4.651453 8 N 5.303349 5.472868 3.704563 2.860178 3.635299 9 N 2.600208 7.603420 4.751570 4.200942 4.248486 10 N 9.343996 14.553383 11.586913 11.713160 11.624686 11 C 7.254975 5.491622 4.846553 4.597273 5.174369 12 C 5.560447 5.615990 4.974156 3.037986 3.743596 13 C 4.270035 5.827023 2.987957 2.349828 3.198088 14 C 3.327676 4.911576 2.857500 1.407206 1.950421 15 C 4.522190 3.618556 2.365135 2.464169 2.521237 16 C 5.018771 2.345447 3.633496 2.789497 2.479143 17 C 6.300721 1.344498 4.095213 4.176030 3.810438 18 C 7.038226 2.371543 3.629853 5.064847 4.817270 19 C 6.697831 3.616287 2.369882 4.881553 4.830551 20 C 5.540345 4.075414 1.368357 3.766343 3.879141 21 C 2.809126 5.800273 2.877280 2.392827 2.688759 22 C 1.770330 6.631824 4.189165 2.863401 2.976846 23 C 1.686704 8.354904 6.609431 4.428834 4.357901 24 C 2.559290 8.494159 6.074239 4.894463 4.864142 25 C 3.990160 9.714421 7.077575 6.353440 6.299810 26 C 4.678320 10.780573 8.432126 7.298182 7.209846 27 C 6.056616 11.954009 9.446355 8.638197 8.542751 28 C 6.761469 12.167297 9.300189 9.129930 9.053205 29 C 6.313117 11.240353 8.095764 8.401748 8.354710 30 C 5.005042 9.987730 6.893988 7.018716 6.987678 31 C 8.185461 13.474169 10.544107 10.554464 10.470552 32 H 8.299364 5.783409 5.418607 5.614557 6.129827 33 H 4.998471 5.999936 5.571189 2.733832 3.436636 34 H 4.727646 2.553131 4.533211 2.445707 1.975012 35 H 8.022058 2.593379 4.539908 6.106571 5.794889 36 H 3.757857 6.092446 2.208870 3.374677 3.653019 37 H 2.419910 9.118970 7.677202 5.200566 5.084255 38 H 4.389069 10.811977 8.817726 7.140883 7.037257 39 H 6.743097 12.804999 10.473056 9.421052 9.308663 40 H 7.148499 11.602710 8.227780 9.034593 9.001375 41 H 4.958645 9.327332 5.952288 6.590144 6.592713 42 H 4.932637 6.229677 2.322637 3.301708 4.062099 43 H 3.922629 6.720031 3.883097 2.526544 3.471067 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350372 0.000000 9 N 8.010637 6.935812 6.035584 0.000000 10 N 15.565149 14.363221 13.535547 7.600192 0.000000 11 C 1.358496 1.319788 2.079442 8.011409 15.523692 12 C 1.319323 2.206054 1.346411 6.798612 14.321112 13 C 3.592232 2.428786 1.439951 4.680948 12.118280 14 C 4.339700 3.387340 2.478435 3.777679 11.369102 15 C 4.483558 3.303888 2.948121 4.632264 12.042445 16 C 4.463714 3.851786 3.561457 5.553128 12.877874 17 C 5.172049 4.474371 4.550384 6.586656 13.651919 18 C 5.877086 4.697324 5.042725 6.826818 13.623951 19 C 5.854401 4.226507 4.602414 6.121749 12.871427 20 C 5.189068 3.492145 3.579937 5.031734 12.097763 21 C 5.767106 4.600270 3.769006 2.378982 9.926765 22 C 6.742190 5.841293 4.853738 1.340043 8.896624 23 C 8.464793 7.974435 6.819483 2.304574 7.768999 24 C 8.872310 8.023582 7.007133 1.339342 6.856049 25 C 10.294665 9.331484 8.370408 2.436393 5.385377 26 C 11.290588 10.497979 9.456762 3.715770 4.829081 27 C 12.609417 11.719690 10.723761 4.856656 3.506381 28 C 13.016617 11.902435 11.023007 5.057338 2.591654 29 C 12.170156 10.893288 10.112908 4.213151 3.509165 30 C 10.800881 9.571876 8.762086 2.828605 4.830296 31 C 14.420585 13.253686 12.404976 6.455274 1.161940 32 H 2.151028 2.098745 3.121703 8.959270 16.437661 33 H 2.150125 3.232435 2.133289 6.588592 14.014739 34 H 4.277912 4.211409 3.686275 5.762434 13.109135 35 H 6.718176 5.603486 6.057499 7.740113 14.272185 36 H 6.272697 4.752893 4.177871 2.555507 9.723035 37 H 9.182758 8.872575 7.665683 3.341611 7.708185 38 H 11.137440 10.558539 9.431967 4.075388 5.628032 39 H 13.407527 12.625573 11.581779 5.820457 3.487422 40 H 12.668346 11.238201 10.563752 4.851492 3.491765 41 H 10.205759 8.824069 8.119740 2.464679 5.649777 42 H 4.203868 2.493762 2.050604 4.786103 11.992119 43 H 3.978739 3.228564 2.077090 4.578399 11.843080 11 12 13 14 15 11 C 0.000000 12 C 2.086995 0.000000 13 C 3.463807 2.517260 0.000000 14 C 4.318082 3.259972 1.547095 0.000000 15 C 4.176087 3.769709 2.560726 1.565023 0.000000 16 C 4.338743 3.967279 3.593649 2.566608 1.398187 17 C 4.837316 4.968926 4.736410 3.837536 2.399225 18 C 5.236861 5.728005 5.118659 4.366353 2.801344 19 C 5.064042 5.561425 4.439525 3.856474 2.418359 20 C 4.525750 4.648632 3.161581 2.587093 1.395445 21 C 5.669516 4.642326 2.497395 1.476006 2.421429 22 C 6.832586 5.523092 3.577765 2.567455 3.604720 23 C 8.823969 7.182756 5.640583 4.728963 5.828428 24 C 9.024840 7.610279 5.689094 4.789568 5.745634 25 C 10.388039 9.035385 7.008024 6.158278 7.019585 26 C 11.497097 10.004303 8.128234 7.292217 8.226972 27 C 12.762714 11.326885 9.363321 8.551496 9.422306 28 C 13.026430 11.765743 9.620982 8.834883 9.575653 29 C 12.065298 10.961117 8.701292 7.931410 8.566706 30 C 10.722117 9.590919 7.360381 6.558354 7.236859 31 C 14.399862 13.173638 10.993161 10.229289 10.929260 32 H 1.081648 3.131131 4.451177 5.275555 4.928654 33 H 3.147495 1.080315 2.847537 3.368783 4.164227 34 H 4.483370 3.737246 3.830038 2.795556 2.180502 35 H 6.035944 6.692505 6.195257 5.450020 3.885439 36 H 5.947756 5.249906 2.898867 2.193784 2.665910 37 H 9.650139 7.900705 6.552538 5.674570 6.790048 38 H 11.470759 9.840051 8.172733 7.338913 8.365118 39 H 13.631201 12.112424 10.244876 9.439318 10.353716 40 H 12.455319 11.501241 9.152814 8.425729 8.939922 41 H 10.015934 9.046945 6.723236 5.946545 6.502435 42 H 3.741559 3.332461 1.087991 2.175834 2.831168 43 H 4.104080 2.768309 1.092915 2.151566 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386702 0.000000 18 C 2.432313 1.396994 0.000000 19 C 2.788387 2.386592 1.380295 0.000000 20 C 2.397973 2.730993 2.379378 1.367002 0.000000 21 C 3.538643 4.670843 4.970216 4.256464 2.987603 22 C 4.474511 5.641286 6.060339 5.461896 4.277731 23 C 6.407719 7.592090 8.189806 7.757623 6.643597 24 C 6.517318 7.594092 7.959445 7.360455 6.286460 25 C 7.820602 8.806454 9.050758 8.393008 7.398385 26 C 8.936881 9.957303 10.295761 9.709347 8.708087 27 C 10.161649 11.118177 11.364945 10.735749 9.791741 28 C 10.402763 11.258636 11.333816 10.610701 9.747245 29 C 9.467868 10.261158 10.221158 9.425334 8.601955 30 C 8.143826 8.995554 9.024219 8.245206 7.352317 31 C 11.761920 12.569120 12.582632 11.840969 11.030462 32 H 4.994106 5.232450 5.484452 5.383691 5.082586 33 H 4.294266 5.439633 6.346096 6.230699 5.234500 34 H 1.083613 2.128457 3.397949 3.870427 3.399604 35 H 3.397194 2.141831 1.089605 2.175031 3.383741 36 H 3.941631 4.854141 4.841758 3.891288 2.681943 37 H 7.263178 8.452178 9.129103 8.769011 7.671501 38 H 8.978402 10.066892 10.544515 10.046957 9.003576 39 H 11.040838 12.020550 12.328145 11.742507 10.788351 40 H 9.887488 10.583684 10.402701 9.542372 8.809140 41 H 7.483270 8.268295 8.182730 7.328369 6.472360 42 H 4.064316 5.020183 5.104765 4.179185 2.923302 43 H 4.457194 5.693017 6.160391 5.490186 4.177235 21 22 23 24 25 21 C 0.000000 22 C 1.383356 0.000000 23 C 3.793127 2.425285 0.000000 24 C 3.529474 2.223632 1.401452 0.000000 25 C 4.806484 3.604287 2.552822 1.470925 0.000000 26 C 6.024914 4.729669 3.019254 2.507517 1.400915 27 C 7.222361 5.986289 4.403776 3.776261 2.420708 28 C 7.415382 6.329861 5.216441 4.264426 2.793725 29 C 6.470392 5.546243 4.968860 3.756112 2.421038 30 C 5.104674 4.162187 3.793526 2.477665 1.401521 31 C 8.794980 7.743751 6.620884 5.694118 4.223438 32 H 6.596879 7.811434 9.860530 10.016252 11.359715 33 H 4.653332 5.286729 6.634209 7.234740 8.680221 34 H 3.870359 4.582291 6.217761 6.558441 7.926274 35 H 6.000465 7.045902 9.119260 8.855241 9.882494 36 H 1.085228 2.090596 4.460840 3.870388 4.926546 37 H 4.839504 3.488183 1.081611 2.236975 2.941654 38 H 6.209242 4.845879 2.713871 2.746346 2.166697 39 H 8.158395 6.875998 5.058455 4.652968 3.404578 40 H 6.950945 6.187920 5.914540 4.624440 3.405365 41 H 4.472450 3.771618 4.066811 2.666868 2.148453 42 H 2.698398 3.901798 6.112923 5.920534 7.114322 43 H 2.777378 3.505527 5.240700 5.412152 6.726108 26 27 28 29 30 26 C 0.000000 27 C 1.385480 0.000000 28 C 2.409624 1.400827 0.000000 29 C 2.790892 2.428205 1.401370 0.000000 30 C 2.416848 2.790202 2.409120 1.384756 0.000000 31 C 3.715836 2.449858 1.429714 2.451888 3.716360 32 H 12.500443 13.749562 13.964536 12.959581 11.630828 33 H 9.535482 10.886384 11.441388 10.746916 9.377410 34 H 8.926872 10.207314 10.589617 9.768642 8.424762 35 H 11.121815 12.143354 12.058757 10.930932 9.790703 36 H 6.254372 7.325183 7.312287 6.219078 4.920541 37 H 2.886682 4.220079 5.268328 5.306653 4.317286 38 H 1.084645 2.129298 3.385086 3.875417 3.407670 39 H 2.147695 1.084409 2.157611 3.410051 3.874597 40 H 3.875437 3.409963 2.158000 1.084561 2.147697 41 H 3.395644 3.874305 3.395812 2.146330 1.084172 42 H 8.320627 9.469752 9.576190 8.553825 7.267170 43 H 7.738779 8.988030 9.342425 8.528752 7.203593 31 32 33 34 35 31 C 0.000000 32 H 15.323922 0.000000 33 H 12.860071 4.163403 0.000000 34 H 11.975700 5.211836 3.838015 0.000000 35 H 13.262775 6.136861 7.332178 4.263142 0.000000 36 H 8.629129 6.780553 5.430841 4.509827 5.818620 37 H 6.600109 10.702256 7.246580 6.963418 10.042030 38 H 4.577254 12.504157 9.267545 8.838053 11.399501 39 H 2.671442 14.637308 11.606089 11.017899 13.106886 40 H 2.674210 13.299199 11.374164 10.289028 11.054219 41 H 4.595266 10.878892 8.945162 7.878874 8.937324 42 H 10.898871 4.583473 3.831340 4.534719 6.143723 43 H 10.716525 5.131499 2.763099 4.512218 7.244107 36 37 38 39 40 36 H 0.000000 37 H 5.539344 0.000000 38 H 6.611128 2.214138 0.000000 39 H 8.327179 4.662710 2.451955 0.000000 40 H 6.541656 6.332081 4.959926 4.304432 0.000000 41 H 4.109057 4.800552 4.301305 4.958711 2.479726 42 H 2.672845 7.088567 8.495643 10.404743 8.888879 43 H 3.319297 6.071404 7.703078 9.812286 9.057514 41 42 43 41 H 0.000000 42 H 6.523348 0.000000 43 H 6.685964 1.782954 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168393 0.0584995 0.0554108 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5304543536 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000133 -0.000080 0.000050 Rot= 1.000000 0.000001 -0.000000 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2887. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2142 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2887. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2498 1710. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 6 cycles NFock= 6 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 0.000000881 0.000001667 -0.000002699 2 9 -0.000002171 -0.000000948 0.000001151 3 9 -0.000002511 0.000000804 -0.000001893 4 8 0.000004757 0.000006445 -0.000000030 5 1 -0.000004415 -0.000001267 -0.000000353 6 7 -0.000002458 0.000002244 -0.000000116 7 7 -0.000000418 0.000001531 0.000002180 8 7 -0.000001339 0.000002403 -0.000000607 9 7 -0.000001429 0.000001184 0.000005939 10 7 0.000001886 -0.000000225 -0.000001512 11 6 -0.000001244 -0.000005163 -0.000000440 12 6 0.000001079 0.000000263 -0.000000618 13 6 0.000001984 0.000003521 -0.000003688 14 6 -0.000001697 -0.000012331 0.000002873 15 6 -0.000004254 0.000007419 -0.000006536 16 6 -0.000000674 -0.000004877 0.000002974 17 6 0.000000159 0.000001801 0.000002175 18 6 -0.000001897 -0.000002617 -0.000000882 19 6 -0.000004133 -0.000002667 -0.000003233 20 6 0.000001732 -0.000002189 0.000005413 21 6 0.000000873 0.000003686 0.000003267 22 6 0.000001788 -0.000004723 -0.000004000 23 6 0.000000961 -0.000001357 0.000004913 24 6 0.000001672 0.000002432 -0.000005425 25 6 0.000001492 -0.000000980 0.000000159 26 6 0.000000701 0.000002128 0.000003264 27 6 0.000002720 -0.000000699 -0.000003180 28 6 0.000000935 0.000001603 0.000000692 29 6 0.000001393 -0.000002143 -0.000000763 30 6 0.000000167 0.000002176 0.000001264 31 6 0.000001619 0.000001365 0.000002648 32 1 -0.000001730 0.000000494 -0.000000664 33 1 0.000000161 -0.000000852 -0.000001467 34 1 0.000000079 -0.000001121 -0.000001737 35 1 -0.000001040 -0.000000286 0.000000117 36 1 -0.000000319 -0.000000607 0.000000202 37 1 0.000001607 0.000000483 0.000000884 38 1 0.000002122 -0.000000479 0.000000051 39 1 0.000002091 0.000000183 0.000001257 40 1 0.000000413 0.000001010 0.000000329 41 1 0.000000450 0.000000033 -0.000000180 42 1 -0.000002159 0.000000968 -0.000000529 43 1 0.000000169 -0.000000312 -0.000001201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012331 RMS 0.000002613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005504 RMS 0.000001156 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= -3.11D-09 DEPred=-2.61D-09 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.50D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00064 0.00257 0.00307 0.00606 0.01127 Eigenvalues --- 0.01217 0.01512 0.01546 0.01722 0.01796 Eigenvalues --- 0.01819 0.01872 0.02026 0.02044 0.02074 Eigenvalues --- 0.02075 0.02137 0.02142 0.02161 0.02178 Eigenvalues --- 0.02181 0.02209 0.02215 0.02216 0.02281 Eigenvalues --- 0.02323 0.02336 0.02406 0.02464 0.02533 Eigenvalues --- 0.02588 0.02726 0.04015 0.04464 0.04807 Eigenvalues --- 0.05531 0.06268 0.06451 0.07060 0.07360 Eigenvalues --- 0.07629 0.08392 0.09508 0.11903 0.12824 Eigenvalues --- 0.15389 0.15750 0.15920 0.15977 0.15990 Eigenvalues --- 0.16001 0.16005 0.16013 0.16041 0.16118 Eigenvalues --- 0.16310 0.16551 0.19167 0.21428 0.22044 Eigenvalues --- 0.22484 0.22995 0.23539 0.23669 0.23856 Eigenvalues --- 0.23964 0.24142 0.24368 0.24922 0.25009 Eigenvalues --- 0.25042 0.25125 0.25513 0.25871 0.26374 Eigenvalues --- 0.27955 0.28229 0.32299 0.32729 0.34362 Eigenvalues --- 0.34678 0.34901 0.34963 0.35208 0.35321 Eigenvalues --- 0.35372 0.35406 0.35452 0.35533 0.35762 Eigenvalues --- 0.35841 0.35879 0.36623 0.37576 0.39857 Eigenvalues --- 0.40841 0.40942 0.41289 0.41846 0.42479 Eigenvalues --- 0.43380 0.44295 0.44723 0.45583 0.46365 Eigenvalues --- 0.46499 0.46692 0.46947 0.47615 0.49005 Eigenvalues --- 0.49381 0.51299 0.51624 0.52359 0.52863 Eigenvalues --- 0.54213 0.54878 0.55517 0.56289 0.57712 Eigenvalues --- 0.60945 0.67411 1.26969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.04347050D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.40760068D-04 Quartic linear search produced a step of 0.25944. Iteration 1 RMS(Cart)= 0.00009363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34544 -0.00000 -0.00001 -0.00001 -0.00001 3.34543 R2 3.18741 0.00000 -0.00000 0.00001 0.00001 3.18742 R3 2.54073 -0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 -0.00001 -0.00001 -0.00001 2.58581 R5 1.82613 0.00000 0.00000 0.00001 0.00001 1.82614 R6 2.65923 -0.00001 -0.00001 -0.00001 -0.00002 2.65921 R7 2.56718 -0.00000 -0.00000 -0.00001 -0.00001 2.56718 R8 2.49316 -0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 0.00000 -0.00000 0.00000 -0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53231 0.00000 0.00000 0.00001 0.00001 2.53232 R14 2.53099 -0.00000 -0.00000 -0.00000 -0.00001 2.53098 R15 2.19575 -0.00000 -0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92359 0.00000 0.00000 0.00001 0.00001 2.92360 R19 2.05600 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95746 0.00001 0.00000 0.00002 0.00002 2.95749 R22 2.78925 0.00000 -0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 -0.00000 0.00000 0.00000 2.64219 R24 2.63701 -0.00000 -0.00000 -0.00001 -0.00001 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63994 -0.00000 -0.00000 -0.00001 -0.00001 2.63993 R28 2.60838 -0.00000 -0.00000 -0.00000 -0.00001 2.60837 R29 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R30 2.58326 0.00000 0.00000 0.00000 0.00001 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 -0.00000 0.00000 -0.00000 2.77964 R36 2.64734 0.00000 -0.00000 -0.00000 -0.00000 2.64734 R37 2.64849 0.00000 -0.00000 -0.00000 -0.00000 2.64849 R38 2.61818 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04968 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 -0.00000 0.00000 -0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64821 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04952 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 -0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 -0.00000 -0.00000 0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 -0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 -0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 0.00000 0.00000 2.11158 A7 2.25483 -0.00000 -0.00000 -0.00000 -0.00001 2.25483 A8 1.95787 -0.00000 -0.00000 -0.00000 -0.00000 1.95787 A9 2.01095 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15116 -0.00000 -0.00000 0.00000 0.00000 2.15116 A11 2.12105 -0.00000 -0.00000 -0.00000 -0.00000 2.12104 A12 1.92542 -0.00000 -0.00000 0.00000 -0.00000 1.92541 A13 2.21649 -0.00000 -0.00000 -0.00001 -0.00001 2.21648 A14 2.14128 0.00000 0.00000 0.00001 0.00001 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95638 A16 1.87810 0.00000 -0.00000 0.00001 0.00001 1.87811 A17 1.90969 -0.00000 -0.00000 -0.00001 -0.00001 1.90968 A18 1.92164 -0.00000 -0.00000 -0.00001 -0.00001 1.92163 A19 1.88380 0.00000 0.00000 -0.00000 0.00000 1.88380 A20 1.91421 0.00000 0.00000 0.00001 0.00001 1.91422 A21 1.83760 0.00000 0.00000 0.00001 0.00001 1.83761 A22 1.95296 -0.00000 -0.00000 -0.00001 -0.00001 1.95295 A23 1.95753 0.00000 0.00000 0.00001 0.00001 1.95754 A24 1.93270 -0.00000 -0.00001 -0.00002 -0.00003 1.93267 A25 1.94394 -0.00000 -0.00001 -0.00001 -0.00002 1.94392 A26 1.84150 0.00000 0.00001 0.00003 0.00004 1.84154 A27 2.09309 -0.00000 -0.00000 -0.00002 -0.00002 2.09307 A28 2.12442 0.00000 0.00000 0.00001 0.00001 2.12443 A29 2.06417 0.00000 0.00000 0.00001 0.00001 2.06418 A30 2.07648 -0.00000 -0.00000 -0.00000 -0.00000 2.07648 A31 2.13698 0.00000 0.00000 0.00000 0.00001 2.13699 A32 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06789 A33 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 A34 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09030 A35 2.12580 0.00000 0.00000 0.00000 0.00001 2.12580 A36 2.06787 -0.00000 -0.00000 -0.00001 -0.00001 2.06786 A37 2.06671 0.00000 0.00000 0.00001 0.00002 2.06672 A38 2.14678 -0.00000 -0.00000 -0.00000 -0.00000 2.14677 A39 2.09460 0.00000 0.00001 0.00001 0.00002 2.09462 A40 2.05395 0.00000 0.00000 0.00001 0.00002 2.05397 A41 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13264 -0.00000 -0.00001 -0.00001 -0.00002 2.13262 A43 2.22949 -0.00000 0.00000 -0.00001 -0.00000 2.22949 A44 2.04273 0.00000 0.00000 0.00001 0.00001 2.04274 A45 2.01091 -0.00000 -0.00000 -0.00000 -0.00001 2.01090 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19018 0.00000 0.00000 0.00001 0.00001 2.19019 A48 2.12469 -0.00000 -0.00000 -0.00001 -0.00001 2.12468 A49 1.94791 -0.00000 -0.00000 -0.00001 -0.00001 1.94791 A50 2.09970 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99734 0.00000 0.00000 0.00001 0.00001 1.99735 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 2.18892 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 -0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 -0.00000 -0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 -0.00000 -0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08953 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 -0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 -0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09447 0.00000 -0.00000 0.00000 0.00000 2.09448 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09325 -0.00000 -0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 -0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14141 -0.00000 0.00000 -0.00001 -0.00001 3.14140 D1 -0.00534 -0.00000 0.00002 -0.00003 -0.00001 -0.00535 D2 3.08292 -0.00000 0.00002 -0.00002 0.00000 3.08292 D3 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00002 D4 3.13473 0.00000 -0.00001 0.00001 0.00000 3.13473 D5 -2.86813 0.00000 0.00002 -0.00001 0.00001 -2.86812 D6 -0.76745 -0.00000 0.00001 -0.00003 -0.00002 -0.76747 D7 1.29816 0.00000 0.00003 -0.00000 0.00003 1.29818 D8 0.00253 -0.00000 0.00001 -0.00003 -0.00002 0.00251 D9 3.13685 -0.00000 -0.00000 -0.00001 -0.00001 3.13684 D10 -0.00537 0.00000 -0.00001 0.00003 0.00003 -0.00535 D11 3.13694 -0.00000 -0.00000 0.00000 -0.00000 3.13694 D12 -0.00463 0.00000 0.00000 0.00001 0.00002 -0.00461 D13 -3.10650 0.00000 0.00001 0.00002 0.00003 -3.10647 D14 0.00128 -0.00000 -0.00001 0.00001 0.00000 0.00128 D15 -3.13318 -0.00000 0.00000 -0.00001 -0.00001 -3.13319 D16 0.00664 -0.00000 0.00000 -0.00003 -0.00003 0.00661 D17 -3.13563 -0.00000 0.00000 -0.00000 -0.00000 -3.13563 D18 3.10430 -0.00000 -0.00000 -0.00003 -0.00004 3.10426 D19 -0.03798 0.00000 -0.00001 -0.00000 -0.00001 -0.03799 D20 1.78234 0.00000 -0.00000 0.00003 0.00003 1.78237 D21 -0.33293 0.00000 0.00000 0.00003 0.00003 -0.33290 D22 -2.41172 -0.00000 0.00000 0.00002 0.00003 -2.41169 D23 -1.31102 0.00000 0.00001 0.00003 0.00004 -1.31098 D24 2.85689 0.00000 0.00001 0.00003 0.00004 2.85694 D25 0.77810 -0.00000 0.00001 0.00003 0.00004 0.77814 D26 0.00937 0.00000 -0.00001 0.00002 0.00001 0.00938 D27 -3.08115 0.00000 -0.00002 0.00001 -0.00001 -3.08116 D28 -0.00954 0.00000 -0.00000 0.00000 0.00000 -0.00954 D29 -3.14130 -0.00000 0.00000 -0.00001 -0.00000 -3.14130 D30 1.14624 -0.00000 0.00000 -0.00009 -0.00009 1.14615 D31 -0.96773 -0.00000 0.00001 -0.00007 -0.00007 -0.96779 D32 -3.01120 -0.00000 0.00001 -0.00009 -0.00008 -3.01128 D33 -3.04695 -0.00000 -0.00000 -0.00008 -0.00008 -3.04703 D34 1.12227 0.00000 0.00001 -0.00007 -0.00006 1.12221 D35 -0.92121 -0.00000 0.00000 -0.00008 -0.00008 -0.92128 D36 -0.95797 -0.00000 0.00000 -0.00008 -0.00008 -0.95804 D37 -3.07194 0.00000 0.00001 -0.00006 -0.00005 -3.07199 D38 1.16777 0.00000 0.00001 -0.00007 -0.00007 1.16771 D39 -0.04571 0.00000 -0.00001 -0.00004 -0.00005 -0.04576 D40 -3.12748 0.00000 -0.00001 -0.00003 -0.00005 -3.12752 D41 1.99856 0.00000 -0.00001 -0.00005 -0.00006 1.99851 D42 -1.08320 0.00000 -0.00001 -0.00004 -0.00006 -1.08326 D43 -2.17912 -0.00000 -0.00002 -0.00006 -0.00008 -2.17920 D44 1.02230 -0.00000 -0.00002 -0.00005 -0.00008 1.02223 D45 0.09490 0.00000 -0.00000 0.00001 0.00001 0.09491 D46 -3.03436 0.00000 -0.00000 0.00001 0.00000 -3.03436 D47 -1.95969 -0.00000 -0.00000 0.00001 0.00000 -1.95968 D48 1.19423 -0.00000 -0.00001 0.00000 -0.00000 1.19423 D49 2.22536 0.00000 0.00000 0.00002 0.00003 2.22539 D50 -0.90390 0.00000 0.00000 0.00002 0.00002 -0.90388 D51 -3.10684 0.00000 -0.00001 0.00001 0.00000 -3.10684 D52 -0.03105 -0.00000 -0.00001 -0.00001 -0.00002 -0.03107 D53 -0.02302 0.00000 -0.00000 0.00000 0.00000 -0.02302 D54 3.05277 -0.00000 -0.00001 -0.00002 -0.00002 3.05274 D55 0.05931 -0.00000 -0.00000 -0.00001 -0.00001 0.05930 D56 -3.12386 -0.00000 0.00001 -0.00002 -0.00001 -3.12387 D57 -3.02342 0.00000 -0.00000 -0.00000 -0.00001 -3.02342 D58 0.07660 -0.00000 0.00001 -0.00002 -0.00001 0.07659 D59 3.13969 0.00000 -0.00001 0.00001 0.00000 3.13969 D60 -0.06145 0.00000 0.00000 0.00002 0.00002 -0.06143 D61 0.06127 0.00000 -0.00000 0.00003 0.00003 0.06130 D62 -3.13986 0.00000 0.00000 0.00004 0.00004 -3.13982 D63 -3.10812 -0.00000 0.00001 -0.00002 -0.00001 -3.10813 D64 0.09642 -0.00000 0.00000 -0.00002 -0.00002 0.09640 D65 0.09384 -0.00000 -0.00000 -0.00003 -0.00003 0.09381 D66 -2.98480 -0.00000 -0.00000 -0.00003 -0.00004 -2.98484 D67 -0.04027 0.00000 0.00001 0.00001 0.00002 -0.04026 D68 3.03530 0.00000 0.00001 0.00002 0.00003 3.03533 D69 3.05450 -0.00000 0.00000 -0.00001 -0.00000 3.05450 D70 -0.04454 0.00000 -0.00001 0.00001 0.00000 -0.04454 D71 0.08480 0.00000 -0.00001 -0.00002 -0.00003 0.08477 D72 -3.11466 0.00000 -0.00001 -0.00001 -0.00001 -3.11467 D73 -3.06893 0.00000 -0.00001 -0.00002 -0.00002 -3.06895 D74 0.01480 0.00000 -0.00000 -0.00000 -0.00001 0.01479 D75 0.00539 -0.00000 0.00002 -0.00003 -0.00001 0.00538 D76 3.13655 -0.00000 0.00001 -0.00002 -0.00001 3.13654 D77 -3.12866 -0.00000 0.00000 -0.00000 -0.00000 -3.12866 D78 0.00250 0.00000 -0.00000 0.00001 0.00001 0.00250 D79 -3.08502 0.00000 -0.00001 0.00003 0.00002 -3.08500 D80 0.05689 0.00000 -0.00001 0.00003 0.00002 0.05691 D81 0.06756 -0.00000 -0.00000 0.00002 0.00002 0.06757 D82 -3.07372 -0.00000 -0.00000 0.00002 0.00002 -3.07370 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 -0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 -0.00000 0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 -0.00000 0.00000 0.00000 -3.13413 D87 3.13911 -0.00000 -0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D90 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 0.00000 0.00000 -0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 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 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14078 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-9.434849D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197589 5.351226 7.723055 2 9 0 -0.351482 7.412436 1.489006 3 9 0 2.969420 10.153677 4.811163 4 8 0 2.744534 5.923797 5.047996 5 1 0 1.798246 5.735803 4.992903 6 7 0 5.145936 6.096449 1.610952 7 7 0 4.904075 8.155117 2.515722 8 7 0 4.750373 7.200283 3.458148 9 7 0 1.890996 7.721235 8.747816 10 7 0 -0.116491 9.160988 15.935304 11 6 0 5.139585 7.442808 1.429905 12 6 0 4.892763 5.982957 2.900773 13 6 0 4.428759 7.546267 4.818412 14 6 0 2.933063 7.315303 5.139470 15 6 0 2.023407 8.094953 4.132493 16 6 0 1.200370 7.391813 3.247546 17 6 0 0.433727 8.101316 2.335511 18 6 0 0.406820 9.498010 2.325395 19 6 0 1.252904 10.178809 3.177370 20 6 0 2.057622 9.486834 4.038940 21 6 0 2.582381 7.838048 6.474517 22 6 0 2.215839 7.116942 7.596715 23 6 0 1.756131 5.499257 9.344222 24 6 0 1.640006 6.842447 9.726880 25 6 0 1.265414 7.317472 11.067645 26 6 0 1.061419 6.429077 12.131458 27 6 0 0.705790 6.899094 13.385317 28 6 0 0.549564 8.275697 13.592377 29 6 0 0.753382 9.173302 12.535685 30 6 0 1.108281 8.692874 11.286370 31 6 0 0.182229 8.764375 14.884796 32 1 0 5.319671 7.913398 0.472786 33 1 0 4.804594 5.067698 3.467880 34 1 0 1.182458 6.309142 3.206049 35 1 0 -0.322712 9.997942 1.688929 36 1 0 2.599842 8.915542 6.602656 37 1 0 1.593504 4.616945 9.948343 38 1 0 1.182695 5.360140 11.993159 39 1 0 0.549785 6.207026 14.205469 40 1 0 0.632111 10.238550 12.699436 41 1 0 1.267563 9.378795 10.462010 42 1 0 4.684248 8.594225 4.960662 43 1 0 5.018589 6.927928 5.499753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043417 0.000000 3 F 5.669071 5.438706 0.000000 4 O 2.789790 4.946491 4.242469 0.000000 5 H 2.785875 4.439564 4.574089 0.966353 0.000000 6 N 6.826852 5.654051 5.607109 4.196404 4.772283 7 N 6.504090 5.406163 3.606409 4.006847 4.651417 8 N 5.303314 5.472792 3.704724 2.860143 3.635275 9 N 2.600207 7.603578 4.751527 4.200950 4.248519 10 N 9.343997 14.553631 11.586837 11.713170 11.624725 11 C 7.254915 5.491468 4.846786 4.597199 5.174298 12 C 5.560346 5.615923 4.974308 3.037919 3.743544 13 C 4.270044 5.826968 2.988028 2.349836 3.198097 14 C 3.327677 4.911574 2.857530 1.407195 1.950413 15 C 4.522224 3.618556 2.365139 2.464160 2.521228 16 C 5.018826 2.345450 3.633501 2.789468 2.479132 17 C 6.300781 1.344500 4.095214 4.176002 3.810420 18 C 7.038280 2.371537 3.629857 5.064825 4.817246 19 C 6.697852 3.616275 2.369881 4.881529 4.830513 20 C 5.540356 4.075423 1.368351 3.766334 3.879118 21 C 2.809127 5.800347 2.877270 2.392825 2.688770 22 C 1.770324 6.631935 4.189146 2.863404 2.976871 23 C 1.686708 8.355041 6.609412 4.428853 4.357948 24 C 2.559288 8.494321 6.074196 4.894472 4.864179 25 C 3.990157 9.714612 7.077517 6.353448 6.299847 26 C 4.678318 10.780774 8.432072 7.298193 7.209890 27 C 6.056614 11.954228 9.446293 8.638206 8.542793 28 C 6.761469 12.167527 9.300120 9.129939 9.053244 29 C 6.313114 11.240574 8.095690 8.401753 8.354741 30 C 5.005039 9.987932 6.893917 7.018720 6.987707 31 C 8.185463 13.474412 10.544035 10.554474 10.470592 32 H 8.299308 5.783220 5.418860 5.614480 6.129748 33 H 4.998338 5.999905 5.571306 2.733774 3.436596 34 H 4.727730 2.553129 4.533219 2.445678 1.975034 35 H 8.022130 2.593384 4.539904 6.106553 5.794872 36 H 3.757852 6.092541 2.208848 3.374677 3.653026 37 H 2.419916 9.119108 7.677184 5.200590 5.084304 38 H 4.389064 10.812163 8.817678 7.140893 7.037301 39 H 6.743096 12.805223 10.472998 9.421065 9.308710 40 H 7.148498 11.602936 8.227701 9.034598 9.001403 41 H 4.958642 9.327522 5.952212 6.590144 6.592733 42 H 4.932680 6.229574 2.322687 3.301712 4.062096 43 H 3.922640 6.720007 3.883131 2.526596 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350371 0.000000 9 N 8.010580 6.935842 6.035562 0.000000 10 N 15.565076 14.363253 13.535514 7.600189 0.000000 11 C 1.358492 1.319791 2.079441 8.011409 15.523694 12 C 1.319324 2.206053 1.346411 6.798538 14.321016 13 C 3.592229 2.428787 1.439951 4.680926 12.118247 14 C 4.339682 3.387363 2.478444 3.777678 11.369097 15 C 4.483566 3.303909 2.948137 4.632322 12.042506 16 C 4.463619 3.851705 3.561397 5.553239 12.878016 17 C 5.171981 4.474303 4.550341 6.586787 13.652107 18 C 5.877096 4.697328 5.042730 6.826946 13.624135 19 C 5.854487 4.226601 4.602471 6.121821 12.871522 20 C 5.189173 3.492271 3.580019 5.031761 12.097786 21 C 5.767083 4.600310 3.769007 2.378980 9.926760 22 C 6.742123 5.841311 4.853714 1.340048 8.896626 23 C 8.464684 7.974432 6.819446 2.304577 7.768999 24 C 8.872223 8.023593 7.007098 1.339339 6.856051 25 C 10.294580 9.331500 8.370371 2.436387 5.385380 26 C 11.290481 10.497981 9.456714 3.715764 4.829084 27 C 12.609314 11.719697 10.723714 4.856649 3.506386 28 C 13.016540 11.902462 11.022972 5.057335 2.591655 29 C 12.170100 10.893329 10.112883 4.213148 3.509165 30 C 10.800824 9.571913 8.762061 2.828601 4.830298 31 C 14.420511 13.253718 12.404943 6.455273 1.161939 32 H 2.151025 2.098746 3.121702 8.959289 16.437694 33 H 2.150121 3.232438 2.133296 6.588478 14.014591 34 H 4.277701 4.211248 3.686150 5.762570 13.109318 35 H 6.718172 5.603472 6.057493 7.740271 14.272429 36 H 6.272717 4.752974 4.177897 2.555493 9.723016 37 H 9.182635 8.872564 7.665643 3.341613 7.708184 38 H 11.137309 10.558522 9.431907 4.075379 5.628040 39 H 13.407412 12.625573 11.581727 5.820451 3.487426 40 H 12.668310 11.238256 10.563737 4.851491 3.491760 41 H 10.205723 8.824120 8.119726 2.464677 5.649779 42 H 4.203879 2.493766 2.050608 4.786116 11.992126 43 H 3.978736 3.228551 2.077081 4.578328 11.842987 11 12 13 14 15 11 C 0.000000 12 C 2.086993 0.000000 13 C 3.463807 2.517255 0.000000 14 C 4.318085 3.259958 1.547103 0.000000 15 C 4.176103 3.769729 2.560715 1.565034 0.000000 16 C 4.338643 3.967226 3.593601 2.566604 1.398187 17 C 4.837236 4.968900 4.736366 3.837536 2.399222 18 C 5.236871 5.728030 5.118635 4.366363 2.801343 19 C 5.064150 5.561497 4.439521 3.856480 2.418344 20 C 4.525881 4.648720 3.161593 2.587105 1.395441 21 C 5.669534 4.642291 2.497385 1.476006 2.421473 22 C 6.832570 5.523016 3.577751 2.567452 3.604770 23 C 8.823920 7.182650 5.640581 4.728968 5.828482 24 C 9.024814 7.610183 5.689074 4.789564 5.745688 25 C 10.388019 9.035285 7.007996 6.158272 7.019641 26 C 11.497057 10.004187 8.128206 7.292212 8.227029 27 C 12.762681 11.326769 9.363290 8.551490 9.422364 28 C 13.026424 11.765646 9.620951 8.834878 9.575714 29 C 12.065311 10.961035 8.701261 7.931404 8.566764 30 C 10.722126 9.590839 7.360351 6.558348 7.236915 31 C 14.399861 13.173542 10.993130 10.229286 10.929323 32 H 1.081648 3.131130 4.451177 5.275561 4.928668 33 H 3.147492 1.080316 2.847541 3.368763 4.164250 34 H 4.483161 3.737104 3.829969 2.795549 2.180507 35 H 6.035933 6.692522 6.195228 5.450033 3.885441 36 H 5.947822 5.249902 2.898858 2.193791 2.665961 37 H 9.650076 7.900591 6.552540 5.674576 6.790101 38 H 11.470694 9.839918 8.172703 7.338904 8.365170 39 H 13.631158 12.112300 10.244845 9.439314 10.353776 40 H 12.455353 11.501174 9.152784 8.425726 8.939980 41 H 10.015962 9.046882 6.723207 5.946539 6.502487 42 H 3.741569 3.332467 1.087992 2.175836 2.831114 43 H 4.104071 2.768302 1.092916 2.151576 3.493202 16 17 18 19 20 16 C 0.000000 17 C 1.386703 0.000000 18 C 2.432313 1.396989 0.000000 19 C 2.788374 2.386578 1.380292 0.000000 20 C 2.397978 2.731001 2.379392 1.367005 0.000000 21 C 3.538704 4.670910 4.970287 4.256506 2.987625 22 C 4.474595 5.641381 6.060432 5.461948 4.277754 23 C 6.407816 7.592200 8.189908 7.757674 6.643620 24 C 6.517427 7.594222 7.959569 7.360518 6.286481 25 C 7.820723 8.806604 9.050903 8.393082 7.398406 26 C 8.937006 9.957458 10.295908 9.709421 8.708108 27 C 10.161780 11.118344 11.365105 10.735829 9.791762 28 C 10.402900 11.258813 11.333989 10.610791 9.747269 29 C 9.468001 10.261330 10.221329 9.425424 8.601978 30 C 8.143951 8.995713 9.024376 8.245290 7.352338 31 C 11.762063 12.569306 12.582814 11.841064 11.030487 32 H 4.993994 5.232352 5.484456 5.383814 5.082727 33 H 4.294238 5.439630 6.346128 6.230758 5.234570 34 H 1.083613 2.128455 3.397946 3.870414 3.399609 35 H 3.397202 2.141835 1.089605 2.175025 3.383751 36 H 3.941705 4.854230 4.841856 3.891357 2.681980 37 H 7.263272 8.452286 9.129202 8.769059 7.671523 38 H 8.978516 10.067034 10.544648 10.047021 9.003594 39 H 11.040972 12.020721 12.328308 11.742589 10.788375 40 H 9.887622 10.583859 10.402878 9.542468 8.809163 41 H 7.483388 8.268447 8.182883 7.328452 6.472379 42 H 4.064230 5.020090 5.104688 4.179133 2.923265 43 H 4.457176 5.692998 6.160379 5.490179 4.177235 21 22 23 24 25 21 C 0.000000 22 C 1.383356 0.000000 23 C 3.793131 2.425287 0.000000 24 C 3.529470 2.223631 1.401453 0.000000 25 C 4.806477 3.604286 2.552821 1.470924 0.000000 26 C 6.024907 4.729666 3.019250 2.507516 1.400914 27 C 7.222353 5.986286 4.403772 3.776259 2.420707 28 C 7.415377 6.329862 5.216439 4.264427 2.793727 29 C 6.470386 5.546244 4.968857 3.756111 2.421037 30 C 5.104667 4.162188 3.793525 2.477664 1.401521 31 C 8.794976 7.743755 6.620885 5.694121 4.223442 32 H 6.596909 7.811432 9.860491 10.016243 11.359716 33 H 4.653272 5.286618 6.634062 7.234600 8.680075 34 H 3.870429 4.582397 6.217893 6.558582 7.926430 35 H 6.000547 7.046016 9.119390 8.855398 9.882680 36 H 1.085227 2.090592 4.460834 3.870373 4.926525 37 H 4.839509 3.488186 1.081611 2.236977 2.941654 38 H 6.209232 4.845871 2.713862 2.746341 2.166696 39 H 8.158388 6.875996 5.058451 4.652967 3.404579 40 H 6.950941 6.187924 5.914539 4.624441 3.405365 41 H 4.472442 3.771620 4.066812 2.666868 2.148452 42 H 2.698408 3.901818 6.112962 5.920555 7.114335 43 H 2.777336 3.505479 5.240676 5.412092 6.726031 26 27 28 29 30 26 C 0.000000 27 C 1.385478 0.000000 28 C 2.409624 1.400826 0.000000 29 C 2.790888 2.428201 1.401369 0.000000 30 C 2.416846 2.790201 2.409122 1.384757 0.000000 31 C 3.715840 2.449862 1.429716 2.451889 3.716363 32 H 12.500422 13.749551 13.964557 12.959625 11.630864 33 H 9.535319 10.886219 11.441241 10.746785 9.377282 34 H 8.927036 10.207485 10.589793 9.768809 8.424920 35 H 11.122007 12.143565 12.058983 10.931154 9.790905 36 H 6.254352 7.325161 7.312267 6.219059 4.920520 37 H 2.886681 4.220075 5.268326 5.306649 4.317285 38 H 1.084647 2.129301 3.385088 3.875415 3.407668 39 H 2.147696 1.084410 2.157610 3.410047 3.874596 40 H 3.875435 3.409960 2.157997 1.084562 2.147698 41 H 3.395643 3.874304 3.395814 2.146332 1.084172 42 H 8.320642 9.469763 9.576199 8.553830 7.267177 43 H 7.738706 8.987947 9.342336 8.528660 7.203505 31 32 33 34 35 31 C 0.000000 32 H 15.323952 0.000000 33 H 12.859925 4.163400 0.000000 34 H 11.975882 5.211611 3.837917 0.000000 35 H 13.263015 6.136840 7.332205 4.263148 0.000000 36 H 8.629111 6.780639 5.430806 4.509904 5.818730 37 H 6.600109 10.702201 7.246426 6.963549 10.042158 38 H 4.577260 12.504107 9.267366 8.838207 11.399676 39 H 2.671444 14.637285 11.605917 11.018074 13.107100 40 H 2.674208 13.299268 11.374047 10.289195 11.054449 41 H 4.595270 10.878950 8.945054 7.879021 8.937520 42 H 10.898879 4.583483 3.831354 4.534622 6.143639 43 H 10.716434 5.131490 2.763106 4.512192 7.244091 36 37 38 39 40 36 H 0.000000 37 H 5.539339 0.000000 38 H 6.611106 2.214131 0.000000 39 H 8.327159 4.662706 2.451960 0.000000 40 H 6.541639 6.332079 4.959925 4.304428 0.000000 41 H 4.109037 4.800552 4.301303 4.958711 2.479729 42 H 2.672852 7.088612 8.495658 10.404757 8.888883 43 H 3.319238 6.071393 7.703011 9.812208 9.057420 41 42 43 41 H 0.000000 42 H 6.523351 0.000000 43 H 6.685876 1.782961 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168422 0.0584992 0.0554104 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277000936 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000041 0.000026 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2798 1239. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1732 545. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000001699 -0.000000580 -0.000001252 2 9 -0.000001149 -0.000000931 0.000001680 3 9 0.000000187 0.000001604 0.000000257 4 8 -0.000000865 0.000000145 0.000001576 5 1 0.000000623 -0.000000670 0.000000275 6 7 0.000000855 0.000000790 0.000001912 7 7 -0.000001681 0.000001410 -0.000000203 8 7 -0.000000432 0.000001602 0.000000645 9 7 -0.000000147 0.000000287 0.000001782 10 7 0.000001607 0.000000486 0.000000500 11 6 -0.000002205 -0.000001388 -0.000001171 12 6 -0.000002529 -0.000001451 -0.000003011 13 6 0.000002190 0.000001067 -0.000001742 14 6 0.000000877 -0.000003307 -0.000000497 15 6 -0.000002667 0.000003060 -0.000002830 16 6 -0.000001004 -0.000002577 0.000000996 17 6 -0.000001624 -0.000002384 0.000000150 18 6 -0.000002246 0.000000130 0.000000041 19 6 -0.000000793 -0.000000772 -0.000000434 20 6 -0.000003522 -0.000002202 -0.000000616 21 6 -0.000000372 0.000001264 0.000002951 22 6 0.000000218 -0.000000352 -0.000002421 23 6 0.000000444 -0.000000310 0.000002623 24 6 0.000002244 0.000000828 -0.000003371 25 6 0.000000963 -0.000000964 0.000001013 26 6 0.000001080 0.000000265 0.000002367 27 6 0.000002267 -0.000001652 -0.000000848 28 6 0.000000914 0.000001586 0.000001619 29 6 0.000001375 0.000000032 -0.000001543 30 6 0.000000136 0.000002877 0.000001583 31 6 0.000002086 -0.000000046 -0.000000859 32 1 -0.000001733 0.000000387 -0.000000245 33 1 0.000000100 0.000000505 -0.000001000 34 1 0.000000144 -0.000000487 -0.000000270 35 1 -0.000001345 -0.000001173 0.000000081 36 1 -0.000000203 -0.000000410 -0.000000547 37 1 0.000001630 0.000000697 0.000000438 38 1 0.000001889 0.000000644 0.000000712 39 1 0.000002226 0.000000395 0.000000503 40 1 0.000000634 0.000000420 -0.000000036 41 1 0.000000315 -0.000000079 0.000000285 42 1 -0.000001766 0.000000288 -0.000000343 43 1 -0.000000419 0.000000965 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003522 RMS 0.000001422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003392 RMS 0.000000630 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -9.76D-10 DEPred=-9.43D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.25D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00069 0.00274 0.00327 0.00594 0.01126 Eigenvalues --- 0.01201 0.01510 0.01551 0.01712 0.01796 Eigenvalues --- 0.01818 0.01862 0.01975 0.02035 0.02074 Eigenvalues --- 0.02075 0.02128 0.02138 0.02143 0.02178 Eigenvalues --- 0.02181 0.02192 0.02209 0.02215 0.02241 Eigenvalues --- 0.02309 0.02340 0.02406 0.02487 0.02530 Eigenvalues --- 0.02546 0.03033 0.04034 0.04576 0.04912 Eigenvalues --- 0.05530 0.06276 0.06450 0.06935 0.07274 Eigenvalues --- 0.07698 0.08393 0.09495 0.11674 0.12720 Eigenvalues --- 0.15145 0.15731 0.15862 0.15921 0.15988 Eigenvalues --- 0.16001 0.16005 0.16011 0.16024 0.16115 Eigenvalues --- 0.16279 0.16550 0.19159 0.21023 0.22040 Eigenvalues --- 0.22485 0.22978 0.23357 0.23662 0.23857 Eigenvalues --- 0.23918 0.24231 0.24379 0.24880 0.25015 Eigenvalues --- 0.25055 0.25139 0.25484 0.25870 0.26527 Eigenvalues --- 0.27822 0.28388 0.32280 0.32723 0.34351 Eigenvalues --- 0.34543 0.34793 0.34958 0.35199 0.35321 Eigenvalues --- 0.35367 0.35386 0.35452 0.35533 0.35763 Eigenvalues --- 0.35841 0.35882 0.36665 0.37082 0.39988 Eigenvalues --- 0.40427 0.40996 0.41435 0.41933 0.42476 Eigenvalues --- 0.43381 0.44357 0.44734 0.45559 0.46402 Eigenvalues --- 0.46538 0.46706 0.46890 0.48024 0.49175 Eigenvalues --- 0.49423 0.51277 0.51665 0.52371 0.53571 Eigenvalues --- 0.54113 0.54600 0.55778 0.57124 0.57958 Eigenvalues --- 0.60686 0.66046 1.27063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.73006426D-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: 0.74235 0.25765 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 0.00000 -0.00000 0.00001 0.00001 3.18742 R3 2.54074 -0.00000 -0.00000 0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 -0.00000 0.00000 2.58581 R5 1.82614 -0.00000 -0.00000 0.00000 0.00000 1.82614 R6 2.65921 0.00000 0.00001 -0.00001 -0.00001 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 -0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 -0.00000 0.00000 0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53232 0.00000 -0.00000 0.00001 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 -0.00000 -0.00000 0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92360 0.00000 -0.00000 0.00001 0.00000 2.92360 R19 2.05601 -0.00000 -0.00000 0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 -0.00000 0.00000 0.00000 2.06531 R21 2.95749 0.00000 -0.00001 0.00002 0.00001 2.95750 R22 2.78925 0.00000 -0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 -0.00000 0.00000 0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00001 -0.00000 2.63700 R25 2.62049 0.00000 -0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 -0.00000 0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60837 -0.00000 0.00000 -0.00000 -0.00000 2.60837 R29 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 -0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 -0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 -0.00000 -0.00000 -0.00000 2.04395 R35 2.77964 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 -0.00000 0.00000 -0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 -0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 -0.00000 0.00000 2.64820 R43 2.70177 -0.00000 -0.00000 0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 -0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 -0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 -0.00000 0.00000 -0.00000 1.91596 A6 2.11158 -0.00000 -0.00000 -0.00000 -0.00000 2.11158 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 -0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 0.00000 -0.00000 -0.00000 -0.00000 2.01095 A10 2.15116 0.00000 -0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00001 -0.00000 2.21648 A14 2.14129 0.00000 -0.00000 0.00001 0.00001 2.14129 A15 1.95638 -0.00000 -0.00000 0.00000 -0.00000 1.95637 A16 1.87811 0.00000 -0.00000 0.00000 0.00000 1.87811 A17 1.90968 0.00000 0.00000 -0.00000 0.00000 1.90968 A18 1.92163 -0.00000 0.00000 -0.00001 -0.00001 1.92163 A19 1.88380 0.00000 -0.00000 0.00000 0.00000 1.88380 A20 1.91422 0.00000 -0.00000 0.00001 0.00000 1.91422 A21 1.83761 0.00000 -0.00000 0.00001 0.00001 1.83761 A22 1.95295 0.00000 0.00000 -0.00000 0.00000 1.95295 A23 1.95754 -0.00000 -0.00000 0.00000 -0.00000 1.95754 A24 1.93267 -0.00000 0.00001 -0.00002 -0.00001 1.93266 A25 1.94392 -0.00000 0.00001 -0.00001 -0.00000 1.94392 A26 1.84154 0.00000 -0.00001 0.00001 0.00000 1.84154 A27 2.09307 -0.00000 0.00000 -0.00001 -0.00001 2.09307 A28 2.12443 0.00000 -0.00000 0.00000 0.00000 2.12443 A29 2.06418 0.00000 -0.00000 0.00001 0.00001 2.06419 A30 2.07648 -0.00000 0.00000 -0.00000 -0.00000 2.07648 A31 2.13699 0.00000 -0.00000 0.00001 0.00000 2.13700 A32 2.06789 0.00000 0.00000 -0.00000 -0.00000 2.06789 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12580 0.00000 -0.00000 0.00000 0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06672 0.00000 -0.00000 0.00001 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 -0.00001 0.00001 0.00000 2.09462 A40 2.05397 0.00000 -0.00000 0.00001 0.00000 2.05398 A41 2.09585 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0.00000 2.10815 A60 2.06966 -0.00000 -0.00000 -0.00000 -0.00000 2.06966 A61 2.08953 -0.00000 -0.00000 0.00000 0.00000 2.08953 A62 2.10004 0.00000 -0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 -0.00000 -0.00000 2.09361 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09643 A65 2.09227 -0.00000 -0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 -0.00000 0.00000 0.00000 2.09448 A67 2.08903 -0.00000 -0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 -0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 -0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 A74 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00001 -0.00534 D2 3.08292 -0.00000 -0.00000 0.00000 0.00000 3.08292 D3 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 D4 3.13473 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0.00001 0.00001 -2.41169 D23 -1.31098 -0.00000 -0.00001 0.00002 0.00001 -1.31097 D24 2.85694 0.00000 -0.00001 0.00003 0.00002 2.85696 D25 0.77814 0.00000 -0.00001 0.00003 0.00002 0.77816 D26 0.00938 -0.00000 -0.00000 -0.00001 -0.00001 0.00937 D27 -3.08116 0.00000 0.00000 -0.00001 -0.00000 -3.08117 D28 -0.00954 -0.00000 -0.00000 0.00000 0.00000 -0.00953 D29 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D30 1.14615 0.00000 0.00002 0.00002 0.00005 1.14620 D31 -0.96779 0.00000 0.00002 0.00003 0.00005 -0.96775 D32 -3.01128 0.00000 0.00002 0.00003 0.00005 -3.01123 D33 -3.04703 0.00000 0.00002 0.00002 0.00004 -3.04699 D34 1.12221 0.00000 0.00002 0.00003 0.00004 1.12225 D35 -0.92128 -0.00000 0.00002 0.00003 0.00005 -0.92124 D36 -0.95804 0.00000 0.00002 0.00002 0.00004 -0.95800 D37 -3.07199 -0.00000 0.00001 0.00003 0.00004 -3.07195 D38 1.16771 -0.00000 0.00002 0.00003 0.00005 1.16775 D39 -0.04576 -0.00000 0.00001 -0.00002 -0.00000 -0.04576 D40 -3.12752 -0.00000 0.00001 -0.00001 -0.00000 -3.12752 D41 1.99851 0.00000 0.00002 -0.00001 0.00000 1.99851 D42 -1.08326 0.00000 0.00001 -0.00001 0.00000 -1.08326 D43 -2.17920 0.00000 0.00002 -0.00003 -0.00001 -2.17920 D44 1.02223 0.00000 0.00002 -0.00002 -0.00000 1.02222 D45 0.09491 -0.00000 -0.00000 -0.00001 -0.00001 0.09490 D46 -3.03436 -0.00000 -0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 -0.00000 -0.00001 -0.00002 -1.95970 D48 1.19423 -0.00000 0.00000 -0.00001 -0.00001 1.19422 D49 2.22539 0.00000 -0.00001 0.00000 -0.00000 2.22539 D50 -0.90388 0.00000 -0.00001 0.00001 0.00000 -0.90388 D51 -3.10684 0.00000 -0.00000 0.00001 0.00001 -3.10683 D52 -0.03107 -0.00000 0.00001 -0.00002 -0.00001 -0.03108 D53 -0.02302 -0.00000 -0.00000 0.00001 0.00000 -0.02302 D54 3.05274 -0.00000 0.00001 -0.00002 -0.00001 3.05273 D55 0.05930 0.00000 0.00000 -0.00001 -0.00000 0.05930 D56 -3.12387 -0.00000 0.00000 -0.00003 -0.00003 -3.12390 D57 -3.02342 0.00000 0.00000 -0.00000 -0.00000 -3.02342 D58 0.07659 -0.00000 0.00000 -0.00003 -0.00002 0.07657 D59 3.13969 0.00000 -0.00000 0.00001 0.00001 3.13970 D60 -0.06143 0.00000 -0.00000 0.00002 0.00002 -0.06141 D61 0.06130 0.00000 -0.00001 0.00003 0.00002 0.06133 D62 -3.13982 0.00000 -0.00001 0.00004 0.00003 -3.13979 D63 -3.10813 -0.00000 0.00000 -0.00002 -0.00001 -3.10814 D64 0.09640 -0.00000 0.00001 -0.00002 -0.00002 0.09638 D65 0.09381 -0.00000 0.00001 -0.00003 -0.00002 0.09379 D66 -2.98484 -0.00000 0.00001 -0.00003 -0.00002 -2.98486 D67 -0.04026 -0.00000 -0.00000 0.00001 0.00000 -0.04025 D68 3.03533 0.00000 -0.00001 0.00001 0.00001 3.03533 D69 3.05450 -0.00000 0.00000 -0.00000 -0.00000 3.05450 D70 -0.04454 0.00000 -0.00000 0.00002 0.00002 -0.04452 D71 0.08477 0.00000 0.00001 0.00001 0.00001 0.08478 D72 -3.11467 0.00000 0.00000 0.00000 0.00001 -3.11466 D73 -3.06895 0.00000 0.00001 0.00000 0.00001 -3.06895 D74 0.01479 0.00000 0.00000 0.00000 0.00000 0.01480 D75 0.00538 0.00000 0.00000 -0.00000 0.00000 0.00538 D76 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00001 -0.00001 -3.12867 D78 0.00250 -0.00000 -0.00000 -0.00001 -0.00001 0.00249 D79 -3.08500 -0.00000 -0.00001 -0.00008 -0.00008 -3.08508 D80 0.05691 -0.00000 -0.00001 -0.00007 -0.00008 0.05683 D81 0.06757 -0.00000 -0.00000 -0.00008 -0.00008 0.06749 D82 -3.07370 0.00000 -0.00000 -0.00007 -0.00008 -3.07378 D83 -3.13882 0.00000 -0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 -0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00245 D86 -3.13413 0.00000 -0.00000 -0.00001 -0.00001 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 -0.00000 -0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 -0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 0.00001 0.00001 3.13581 D94 -0.00415 -0.00000 -0.00000 0.00000 0.00000 -0.00414 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 -0.00000 0.00000 0.00000 0.00000 3.13899 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 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D101 -3.14096 0.00000 -0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 0.00000 -0.00000 -0.00000 -0.00000 3.14078 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 -0.00000 0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-2.679608D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197614 5.351209 7.723082 2 9 0 -0.351477 7.412370 1.489018 3 9 0 2.969412 10.153653 4.811157 4 8 0 2.744545 5.923768 5.048022 5 1 0 1.798256 5.735770 4.992935 6 7 0 5.145905 6.096564 1.610889 7 7 0 4.904053 8.155193 2.515747 8 7 0 4.750358 7.200319 3.458134 9 7 0 1.891011 7.721223 8.747829 10 7 0 -0.116509 9.161023 15.935298 11 6 0 5.139549 7.442928 1.429897 12 6 0 4.892727 5.983015 2.900703 13 6 0 4.428764 7.546249 4.818415 14 6 0 2.933070 7.315272 5.139484 15 6 0 2.023408 8.094918 4.132498 16 6 0 1.200376 7.391764 3.247558 17 6 0 0.433736 8.101259 2.335512 18 6 0 0.406841 9.497952 2.325367 19 6 0 1.252919 10.178759 3.177340 20 6 0 2.057620 9.486797 4.038937 21 6 0 2.582396 7.838027 6.474531 22 6 0 2.215855 7.116923 7.596730 23 6 0 1.756145 5.499248 9.344248 24 6 0 1.640017 6.842441 9.726895 25 6 0 1.265418 7.317474 11.067657 26 6 0 1.061325 6.429079 12.131453 27 6 0 0.705690 6.899105 13.385306 28 6 0 0.549556 8.275716 13.592381 29 6 0 0.753472 9.173320 12.535707 30 6 0 1.108375 8.692885 11.286397 31 6 0 0.182214 8.764403 14.884794 32 1 0 5.319633 7.913560 0.472798 33 1 0 4.804559 5.067730 3.467766 34 1 0 1.182475 6.309094 3.206061 35 1 0 -0.322671 9.997882 1.688876 36 1 0 2.599859 8.915521 6.602664 37 1 0 1.593522 4.616940 9.948375 38 1 0 1.182522 5.360135 11.993143 39 1 0 0.549608 6.207036 14.205444 40 1 0 0.632272 10.238576 12.699469 41 1 0 1.267732 9.378806 10.462051 42 1 0 4.684245 8.594204 4.960701 43 1 0 5.018604 6.927887 5.499725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043422 0.000000 3 F 5.669078 5.438708 0.000000 4 O 2.789785 4.946493 4.242475 0.000000 5 H 2.785870 4.439570 4.574095 0.966354 0.000000 6 N 6.826922 5.653973 5.607032 4.196459 4.772333 7 N 6.504112 5.406159 3.606326 4.006887 4.651456 8 N 5.303346 5.472760 3.704675 2.860176 3.635302 9 N 2.600207 7.603584 4.751532 4.200945 4.248512 10 N 9.344000 14.553625 11.586834 11.713164 11.624714 11 C 7.254960 5.491429 4.846694 4.597251 5.174347 12 C 5.560409 5.615833 4.974253 3.037955 3.743570 13 C 4.270049 5.826964 2.988029 2.349842 3.198103 14 C 3.327674 4.911576 2.857538 1.407192 1.950412 15 C 4.522231 3.618555 2.365141 2.464166 2.521235 16 C 5.018831 2.345450 3.633505 2.789470 2.479138 17 C 6.300789 1.344500 4.095216 4.176005 3.810427 18 C 7.038300 2.371535 3.629858 5.064829 4.817258 19 C 6.697869 3.616273 2.369881 4.881531 4.830521 20 C 5.540362 4.075425 1.368351 3.766337 3.879122 21 C 2.809128 5.800356 2.877276 2.392824 2.688770 22 C 1.770323 6.631940 4.189151 2.863397 2.976864 23 C 1.686711 8.355043 6.609419 4.428850 4.357940 24 C 2.559288 8.494321 6.074199 4.894466 4.864169 25 C 3.990160 9.714612 7.077521 6.353443 6.299837 26 C 4.678322 10.780738 8.432081 7.298189 7.209867 27 C 6.056616 11.954192 9.446298 8.638201 8.542771 28 C 6.761472 12.167523 9.300121 9.129934 9.053234 29 C 6.313117 11.240605 8.095685 8.401749 8.354743 30 C 5.005043 9.987969 6.893913 7.018717 6.987713 31 C 8.185466 13.474407 10.544034 10.554469 10.470581 32 H 8.299352 5.783198 5.418755 5.614537 6.129805 33 H 4.998423 5.999791 5.571273 2.733801 3.436608 34 H 4.727740 2.553128 4.533223 2.445681 1.975046 35 H 8.022159 2.593386 4.539902 6.106560 5.794889 36 H 3.757852 6.092555 2.208855 3.374675 3.653028 37 H 2.419919 9.119110 7.677192 5.200588 5.084297 38 H 4.389068 10.812098 8.817693 7.140890 7.037268 39 H 6.743099 12.805166 10.473006 9.421060 9.308680 40 H 7.148502 11.602991 8.227691 9.034594 9.001413 41 H 4.958645 9.327595 5.952202 6.590141 6.592753 42 H 4.932656 6.229592 2.322691 3.301710 4.062095 43 H 3.922654 6.719990 3.883153 2.526586 3.471113 6 7 8 9 10 6 N 0.000000 7 N 2.261684 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010603 6.935820 6.035568 0.000000 10 N 15.565108 14.363220 13.535522 7.600188 0.000000 11 C 1.358491 1.319791 2.079441 8.011403 15.523680 12 C 1.319323 2.206054 1.346413 6.798569 14.321062 13 C 3.592228 2.428784 1.439949 4.680929 12.118254 14 C 4.339685 3.387364 2.478444 3.777677 11.369095 15 C 4.483517 3.303881 2.948106 4.632327 12.042504 16 C 4.463567 3.851700 3.561371 5.553243 12.878013 17 C 5.171888 4.474274 4.550297 6.586797 13.652108 18 C 5.876959 4.697250 5.042659 6.826972 13.624157 19 C 5.854351 4.226500 4.602394 6.121845 12.871542 20 C 5.189085 3.492199 3.579965 5.031767 12.097783 21 C 5.767086 4.600289 3.769002 2.378979 9.926758 22 C 6.742152 5.841301 4.853723 1.340049 8.896628 23 C 8.464757 7.974447 6.819479 2.304578 7.769000 24 C 8.872268 8.023584 7.007115 1.339338 6.856053 25 C 10.294623 9.331485 8.370386 2.436387 5.385380 26 C 11.290555 10.497992 9.456756 3.715767 4.829083 27 C 12.609380 11.719698 10.723749 4.856651 3.506386 28 C 13.016577 11.902436 11.022984 5.057336 2.591654 29 C 12.170109 10.893278 10.112871 4.213146 3.509164 30 C 10.800833 9.571865 8.762048 2.828599 4.830297 31 C 14.420546 13.253687 12.404952 6.455273 1.161939 32 H 2.151025 2.098745 3.121701 8.959273 16.437661 33 H 2.150118 3.232440 2.133300 6.588540 14.014682 34 H 4.277677 4.211265 3.686138 5.762580 13.109322 35 H 6.718013 5.603379 6.057413 7.740309 14.272468 36 H 6.272694 4.752926 4.177874 2.555493 9.723012 37 H 9.182722 8.872588 7.665682 3.341614 7.708187 38 H 11.137411 10.558560 9.431972 4.075384 5.628038 39 H 13.407497 12.625590 11.581778 5.820454 3.487427 40 H 12.668297 11.238184 10.563706 4.851489 3.491759 41 H 10.205704 8.824047 8.119688 2.464673 5.649777 42 H 4.203877 2.493762 2.050608 4.786083 11.992093 43 H 3.978737 3.228549 2.077082 4.578362 11.843034 11 12 13 14 15 11 C 0.000000 12 C 2.086993 0.000000 13 C 3.463805 2.517256 0.000000 14 C 4.318087 3.259954 1.547105 0.000000 15 C 4.176060 3.769674 2.560714 1.565041 0.000000 16 C 4.338616 3.967157 3.593598 2.566606 1.398187 17 C 4.837170 4.968803 4.736359 3.837539 2.399220 18 C 5.236746 5.727910 5.118622 4.366369 2.801342 19 C 5.064012 5.561384 4.439507 3.856484 2.418341 20 C 4.525790 4.648644 3.161588 2.587110 1.395440 21 C 5.669521 4.642299 2.497384 1.476007 2.421482 22 C 6.832576 5.523047 3.577753 2.567450 3.604776 23 C 8.823960 7.182719 5.640592 4.728969 5.828488 24 C 9.024826 7.610232 5.689080 4.789562 5.745691 25 C 10.388024 9.035335 7.008004 6.158272 7.019644 26 C 11.497091 10.004267 8.128237 7.292216 8.227023 27 C 12.762706 11.326844 9.363316 8.551491 9.422356 28 C 13.026419 11.765695 9.620959 8.834878 9.575714 29 C 12.065278 10.961057 8.701248 7.931400 8.566773 30 C 10.722096 9.590859 7.360336 6.558344 7.236928 31 C 14.399851 13.173590 10.993137 10.229285 10.929321 32 H 1.081648 3.131130 4.451174 5.275564 4.928630 33 H 3.147491 1.080316 2.847549 3.368762 4.164198 34 H 4.483166 3.737049 3.829965 2.795550 2.180510 35 H 6.035786 6.692388 6.195212 5.450040 3.885441 36 H 5.947779 5.249891 2.898853 2.193793 2.665972 37 H 9.650129 7.900670 6.552552 5.674577 6.790107 38 H 11.470757 9.840023 8.172754 7.338912 8.365158 39 H 13.631199 12.112391 10.244884 9.439318 10.353763 40 H 12.455297 11.501177 9.152758 8.425720 8.939995 41 H 10.015907 9.046875 6.723170 5.946532 6.502511 42 H 3.741566 3.332471 1.087992 2.175831 2.831123 43 H 4.104071 2.768310 1.092917 2.151579 3.493204 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396989 0.000000 19 C 2.788374 2.386576 1.380292 0.000000 20 C 2.397981 2.731003 2.379395 1.367006 0.000000 21 C 3.538713 4.670922 4.970307 4.256525 2.987633 22 C 4.474599 5.641390 6.060453 5.461967 4.277760 23 C 6.407818 7.592207 8.189930 7.757694 6.643626 24 C 6.517427 7.594227 7.959591 7.360539 6.286484 25 C 7.820723 8.806610 9.050927 8.393104 7.398409 26 C 8.936985 9.957435 10.295905 9.709426 8.708103 27 C 10.161760 11.118322 11.365103 10.735835 9.791756 28 C 10.402899 11.258816 11.334013 10.610813 9.747270 29 C 9.468019 10.261361 10.221379 9.425464 8.601986 30 C 8.143975 8.995749 9.024431 8.245333 7.352350 31 C 11.762060 12.569308 12.582836 11.841084 11.030486 32 H 4.993980 5.232296 5.484325 5.383664 5.082632 33 H 4.294155 5.439522 6.346012 6.230659 5.234507 34 H 1.083613 2.128455 3.397947 3.870413 3.399612 35 H 3.397206 2.141838 1.089605 2.175023 3.383752 36 H 3.941716 4.854246 4.841883 3.891383 2.681991 37 H 7.263275 8.452294 9.129225 8.769079 7.671529 38 H 8.978480 10.066989 10.544625 10.047013 9.003584 39 H 11.040940 12.020682 12.328291 11.742585 10.788364 40 H 9.887654 10.583909 10.402949 9.542521 8.809177 41 H 7.483434 8.268513 8.182968 7.328516 6.472401 42 H 4.064242 5.020104 5.104697 4.179137 2.923274 43 H 4.457164 5.692984 6.160369 5.490175 4.177242 21 22 23 24 25 21 C 0.000000 22 C 1.383356 0.000000 23 C 3.793133 2.425290 0.000000 24 C 3.529468 2.223631 1.401453 0.000000 25 C 4.806476 3.604288 2.552821 1.470926 0.000000 26 C 6.024912 4.729671 3.019250 2.507519 1.400915 27 C 7.222355 5.986289 4.403771 3.776261 2.420707 28 C 7.415376 6.329865 5.216441 4.264430 2.793728 29 C 6.470381 5.546245 4.968860 3.756113 2.421038 30 C 5.104663 4.162189 3.793529 2.477667 1.401522 31 C 8.794974 7.743757 6.620886 5.694124 4.223442 32 H 6.596890 7.811431 9.860526 10.016246 11.359710 33 H 4.653299 5.286674 6.634160 7.234682 8.680162 34 H 3.870440 4.582405 6.217901 6.558588 7.926437 35 H 6.000573 7.046046 9.119425 8.855433 9.882719 36 H 1.085227 2.090593 4.460836 3.870371 4.926525 37 H 4.839511 3.488188 1.081611 2.236978 2.941654 38 H 6.209241 4.845878 2.713860 2.746345 2.166696 39 H 8.158393 6.876000 5.058450 4.652970 3.404580 40 H 6.950933 6.187923 5.914543 4.624443 3.405366 41 H 4.472433 3.771619 4.066816 2.666870 2.148453 42 H 2.698379 3.901788 6.112938 5.920524 7.114304 43 H 2.777357 3.505505 5.240707 5.412127 6.726073 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400827 0.000000 29 C 2.790888 2.428201 1.401369 0.000000 30 C 2.416847 2.790201 2.409122 1.384756 0.000000 31 C 3.715839 2.449863 1.429715 2.451889 3.716362 32 H 12.500444 13.749561 13.964535 12.959575 11.630819 33 H 9.535437 10.886334 11.441331 10.746848 9.377341 34 H 8.927021 10.207471 10.589798 9.768834 8.424950 35 H 11.122015 12.143575 12.059024 10.931227 9.790982 36 H 6.254357 7.325165 7.312266 6.219051 4.920512 37 H 2.886678 4.220073 5.268329 5.306653 4.317290 38 H 1.084647 2.129299 3.385088 3.875415 3.407669 39 H 2.147695 1.084411 2.157610 3.410047 3.874596 40 H 3.875434 3.409960 2.157997 1.084563 2.147698 41 H 3.395643 3.874304 3.395814 2.146331 1.084172 42 H 8.320637 9.469753 9.576167 8.553775 7.267119 43 H 7.738778 8.988017 9.342383 8.528679 7.203519 31 32 33 34 35 31 C 0.000000 32 H 15.323923 0.000000 33 H 12.860015 4.163398 0.000000 34 H 11.975887 5.211632 3.837834 0.000000 35 H 13.263055 6.136679 7.332076 4.263153 0.000000 36 H 8.629108 6.780587 5.430819 4.509917 5.818763 37 H 6.600111 10.702250 7.246535 6.963558 10.042194 38 H 4.577259 12.504160 9.267508 8.838175 11.399658 39 H 2.671445 14.637312 11.606048 11.018047 13.107092 40 H 2.674207 13.299192 11.374092 10.289234 11.054546 41 H 4.595269 10.878879 8.945085 7.879072 8.937630 42 H 10.898847 4.583478 3.831364 4.534631 6.143644 43 H 10.716482 5.131487 2.763125 4.512171 7.244078 36 37 38 39 40 36 H 0.000000 37 H 5.539340 0.000000 38 H 6.611117 2.214122 0.000000 39 H 8.327165 4.662703 2.451958 0.000000 40 H 6.541628 6.332085 4.959925 4.304429 0.000000 41 H 4.109021 4.800559 4.301304 4.958711 2.479728 42 H 2.672818 7.088589 8.495675 10.404761 8.888811 43 H 3.319261 6.071421 7.703107 9.812293 9.057421 41 42 43 41 H 0.000000 42 H 6.523266 0.000000 43 H 6.685860 1.782963 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168460 0.0584989 0.0554104 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5289139623 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000105 -0.000063 0.000039 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3003 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2504. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2448 2223. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000659 -0.000000716 0.000000038 2 9 -0.000001179 -0.000001412 0.000001023 3 9 -0.000000582 0.000000835 0.000000422 4 8 -0.000001610 -0.000001402 0.000000313 5 1 0.000001647 -0.000000344 0.000000249 6 7 -0.000002114 -0.000000478 0.000000178 7 7 -0.000001114 0.000000775 -0.000000412 8 7 -0.000001652 0.000000537 -0.000000540 9 7 0.000000055 0.000000130 0.000000284 10 7 0.000001384 0.000000628 0.000000927 11 6 -0.000000548 0.000000247 -0.000000198 12 6 0.000000617 -0.000000376 -0.000001611 13 6 -0.000000002 0.000000797 -0.000001283 14 6 0.000000517 0.000000501 -0.000000031 15 6 -0.000001860 0.000000727 -0.000000882 16 6 -0.000000563 -0.000000969 0.000000711 17 6 -0.000001536 -0.000002296 -0.000000301 18 6 -0.000002488 -0.000000200 0.000000443 19 6 -0.000000522 -0.000000119 0.000000679 20 6 -0.000002477 -0.000001743 -0.000002021 21 6 -0.000000374 -0.000000008 0.000001344 22 6 0.000000613 0.000000597 -0.000000494 23 6 0.000001283 0.000000409 0.000000954 24 6 0.000001296 0.000000156 -0.000001162 25 6 0.000000975 -0.000000340 0.000000722 26 6 0.000001621 -0.000000047 0.000000689 27 6 0.000001843 -0.000000609 0.000000511 28 6 0.000001036 0.000000865 0.000001079 29 6 0.000001018 0.000000728 -0.000000619 30 6 0.000000542 0.000001213 0.000000672 31 6 0.000002342 -0.000000081 -0.000000969 32 1 -0.000001810 0.000000224 -0.000000523 33 1 0.000000037 0.000000655 -0.000000408 34 1 -0.000000227 -0.000000557 0.000000550 35 1 -0.000001694 -0.000001531 0.000000108 36 1 -0.000000345 -0.000000120 -0.000000529 37 1 0.000001740 0.000000507 0.000000354 38 1 0.000001896 0.000000716 0.000000702 39 1 0.000002250 0.000000505 0.000000354 40 1 0.000000655 0.000000158 -0.000000067 41 1 0.000000280 0.000000054 0.000000165 42 1 -0.000001032 0.000000255 -0.000000744 43 1 -0.000000578 0.000001131 -0.000000677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002488 RMS 0.000000995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001517 RMS 0.000000344 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= -2.89D-10 DEPred=-2.68D-10 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.33D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00072 0.00268 0.00352 0.00608 0.01073 Eigenvalues --- 0.01205 0.01519 0.01552 0.01729 0.01797 Eigenvalues --- 0.01800 0.01824 0.01882 0.02031 0.02074 Eigenvalues --- 0.02075 0.02132 0.02138 0.02143 0.02178 Eigenvalues --- 0.02180 0.02182 0.02209 0.02215 0.02226 Eigenvalues --- 0.02306 0.02376 0.02428 0.02490 0.02513 Eigenvalues --- 0.02548 0.03305 0.04057 0.04701 0.05112 Eigenvalues --- 0.05537 0.06375 0.06468 0.07109 0.07315 Eigenvalues --- 0.07710 0.08398 0.09393 0.11974 0.12784 Eigenvalues --- 0.15335 0.15735 0.15792 0.15930 0.15987 Eigenvalues --- 0.16002 0.16005 0.16012 0.16040 0.16114 Eigenvalues --- 0.16278 0.16551 0.19180 0.20902 0.22044 Eigenvalues --- 0.22507 0.22989 0.23270 0.23671 0.23873 Eigenvalues --- 0.23924 0.24250 0.24359 0.24821 0.25016 Eigenvalues --- 0.25093 0.25143 0.25361 0.25864 0.26544 Eigenvalues --- 0.27485 0.28286 0.32095 0.32748 0.34401 Eigenvalues --- 0.34433 0.34778 0.34960 0.35194 0.35326 Eigenvalues --- 0.35368 0.35405 0.35451 0.35539 0.35767 Eigenvalues --- 0.35824 0.35884 0.36403 0.36859 0.39951 Eigenvalues --- 0.40193 0.41157 0.41446 0.41875 0.42475 Eigenvalues --- 0.43450 0.44609 0.44906 0.45532 0.46328 Eigenvalues --- 0.46583 0.46709 0.46842 0.47868 0.48851 Eigenvalues --- 0.49362 0.51134 0.51685 0.52397 0.52762 Eigenvalues --- 0.53964 0.54373 0.55377 0.56877 0.58595 Eigenvalues --- 0.60109 0.65493 1.27230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.46599399D-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= 7.21234994D-04 Quartic linear search produced a step of -0.05818. Iteration 1 RMS(Cart)= 0.00004804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 -0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 -0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 -0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 -0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 -0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 -0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92360 -0.00000 -0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 -0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 -0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 -0.00000 0.00000 0.00000 2.78925 R23 2.64219 -0.00000 -0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 -0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60837 0.00000 0.00000 0.00000 0.00000 2.60837 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 -0.00000 -0.00000 -0.00000 2.58327 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 -0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 -0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 -0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 -0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 0.00000 -0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 -0.00000 0.00000 0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 -0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 0.00000 -0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 -0.00000 0.00000 0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11158 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 -0.00000 0.00000 0.00000 2.25483 A8 1.95787 -0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01095 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 -0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 -0.00000 -0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 0.00000 -0.00000 0.00000 0.00000 1.87811 A17 1.90968 0.00000 -0.00000 0.00000 0.00000 1.90969 A18 1.92163 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 -0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 -0.00000 0.00000 0.00000 1.91422 A21 1.83761 0.00000 -0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 -0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94392 0.00000 0.00000 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A44 2.04274 -0.00000 -0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 0.00000 -0.00000 0.00000 0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 -0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 -0.00000 0.00000 1.94790 A50 2.09971 -0.00000 -0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 -0.00000 -0.00000 -0.00000 2.23555 A52 1.99735 0.00000 -0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 -0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 -0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 0.00000 -0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 0.00000 2.06966 A61 2.08953 -0.00000 -0.00000 -0.00000 -0.00000 2.08953 A62 2.10004 -0.00000 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2.85697 D25 0.77816 -0.00000 -0.00000 0.00001 0.00001 0.77817 D26 0.00937 0.00000 0.00000 0.00001 0.00001 0.00938 D27 -3.08117 0.00000 0.00000 0.00001 0.00001 -3.08115 D28 -0.00953 -0.00000 -0.00000 -0.00000 -0.00000 -0.00954 D29 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D30 1.14620 0.00000 -0.00000 -0.00001 -0.00001 1.14619 D31 -0.96775 -0.00000 -0.00000 -0.00001 -0.00001 -0.96776 D32 -3.01123 -0.00000 -0.00000 -0.00001 -0.00001 -3.01125 D33 -3.04699 0.00000 -0.00000 -0.00001 -0.00001 -3.04700 D34 1.12225 0.00000 -0.00000 -0.00001 -0.00001 1.12224 D35 -0.92124 -0.00000 -0.00000 -0.00001 -0.00001 -0.92125 D36 -0.95800 0.00000 -0.00000 -0.00001 -0.00001 -0.95801 D37 -3.07195 -0.00000 -0.00000 -0.00001 -0.00001 -3.07196 D38 1.16775 -0.00000 -0.00000 -0.00001 -0.00001 1.16774 D39 -0.04576 0.00000 0.00000 -0.00000 -0.00000 -0.04576 D40 -3.12752 0.00000 0.00000 0.00001 0.00001 -3.12752 D41 1.99851 0.00000 -0.00000 -0.00000 -0.00000 1.99850 D42 -1.08326 0.00000 -0.00000 0.00000 0.00000 -1.08325 D43 -2.17920 0.00000 0.00000 -0.00001 -0.00001 -2.17921 D44 1.02222 0.00000 0.00000 0.00000 0.00000 1.02222 D45 0.09490 -0.00000 0.00000 0.00002 0.00002 0.09492 D46 -3.03436 -0.00000 0.00000 0.00001 0.00001 -3.03436 D47 -1.95970 0.00000 0.00000 0.00002 0.00002 -1.95968 D48 1.19422 -0.00000 0.00000 0.00001 0.00001 1.19423 D49 2.22539 0.00000 0.00000 0.00002 0.00002 2.22541 D50 -0.90388 0.00000 -0.00000 0.00001 0.00001 -0.90387 D51 -3.10683 0.00000 -0.00000 0.00001 0.00001 -3.10682 D52 -0.03108 0.00000 0.00000 0.00000 0.00000 -0.03108 D53 -0.02302 -0.00000 -0.00000 -0.00000 -0.00000 -0.02302 D54 3.05273 -0.00000 0.00000 -0.00001 -0.00001 3.05273 D55 0.05930 -0.00000 0.00000 -0.00002 -0.00002 0.05928 D56 -3.12390 -0.00000 0.00000 -0.00001 -0.00001 -3.12391 D57 -3.02342 -0.00000 0.00000 -0.00001 -0.00001 -3.02343 D58 0.07657 0.00000 0.00000 -0.00001 -0.00001 0.07656 D59 3.13970 0.00000 -0.00000 0.00000 0.00000 3.13971 D60 -0.06141 0.00000 -0.00000 0.00001 0.00001 -0.06140 D61 0.06133 0.00000 -0.00000 0.00001 0.00001 0.06133 D62 -3.13979 0.00000 -0.00000 0.00001 0.00001 -3.13978 D63 -3.10814 0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09638 -0.00000 0.00000 -0.00002 -0.00001 0.09637 D65 0.09379 0.00000 0.00000 -0.00001 -0.00001 0.09379 D66 -2.98486 -0.00000 0.00000 -0.00002 -0.00002 -2.98488 D67 -0.04025 -0.00000 -0.00000 -0.00000 -0.00000 -0.04026 D68 3.03533 0.00000 -0.00000 0.00001 0.00001 3.03535 D69 3.05450 0.00000 0.00000 0.00001 0.00001 3.05451 D70 -0.04452 0.00000 -0.00000 0.00001 0.00001 -0.04451 D71 0.08478 -0.00000 -0.00000 -0.00000 -0.00001 0.08478 D72 -3.11466 -0.00000 -0.00000 -0.00001 -0.00001 -3.11467 D73 -3.06895 0.00000 -0.00000 0.00000 0.00000 -3.06894 D74 0.01480 0.00000 -0.00000 -0.00000 -0.00000 0.01479 D75 0.00538 -0.00000 -0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 -0.00000 -0.00000 -0.00000 3.13654 D77 -3.12867 -0.00000 0.00000 0.00000 0.00000 -3.12867 D78 0.00249 0.00000 0.00000 0.00000 0.00000 0.00250 D79 -3.08508 0.00000 0.00000 0.00003 0.00004 -3.08504 D80 0.05683 0.00000 0.00000 0.00003 0.00004 0.05687 D81 0.06749 0.00000 0.00000 0.00003 0.00004 0.06753 D82 -3.07378 0.00000 0.00000 0.00003 0.00004 -3.07374 D83 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00245 0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00001 -3.13414 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D90 3.14055 -0.00000 -0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13581 -0.00000 -0.00000 -0.00000 -0.00000 3.13580 D94 -0.00414 -0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 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 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14078 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-7.407118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197592 5.351216 7.723076 2 9 0 -0.351445 7.412391 1.488957 3 9 0 2.969392 10.153666 4.811159 4 8 0 2.744505 5.923780 5.048020 5 1 0 1.798217 5.735784 4.992929 6 7 0 5.145905 6.096533 1.610928 7 7 0 4.904071 8.155173 2.515769 8 7 0 4.750344 7.200307 3.458159 9 7 0 1.890981 7.721229 8.747828 10 7 0 -0.116467 9.160997 15.935323 11 6 0 5.139574 7.442897 1.429928 12 6 0 4.892708 5.982996 2.900739 13 6 0 4.428734 7.546252 4.818430 14 6 0 2.933036 7.315284 5.139481 15 6 0 2.023394 8.094934 4.132479 16 6 0 1.200375 7.391781 3.247526 17 6 0 0.433758 8.101278 2.335462 18 6 0 0.406881 9.497972 2.325303 19 6 0 1.252948 10.178777 3.177290 20 6 0 2.057619 9.486812 4.038912 21 6 0 2.582354 7.838039 6.474528 22 6 0 2.215820 7.116932 7.596725 23 6 0 1.756142 5.499253 9.344248 24 6 0 1.640008 6.842445 9.726896 25 6 0 1.265420 7.317472 11.067664 26 6 0 1.061395 6.429076 12.131473 27 6 0 0.705770 6.899095 13.385330 28 6 0 0.549581 8.275702 13.592398 29 6 0 0.753431 9.173308 12.535711 30 6 0 1.108323 8.692878 11.286397 31 6 0 0.182250 8.764382 14.884816 32 1 0 5.319680 7.913521 0.472830 33 1 0 4.804519 5.067716 3.467806 34 1 0 1.182472 6.309111 3.206034 35 1 0 -0.322602 9.997906 1.688783 36 1 0 2.599812 8.915533 6.602660 37 1 0 1.593531 4.616945 9.948378 38 1 0 1.182639 5.360137 11.993169 39 1 0 0.549741 6.207027 14.205478 40 1 0 0.632188 10.238559 12.699468 41 1 0 1.267630 9.378798 10.462041 42 1 0 4.684214 8.594208 4.960710 43 1 0 5.018562 6.927896 5.499756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043455 0.000000 3 F 5.669079 5.438711 0.000000 4 O 2.789779 4.946493 4.242477 0.000000 5 H 2.785874 4.439581 4.574098 0.966354 0.000000 6 N 6.826887 5.653956 5.607050 4.196446 4.772325 7 N 6.504094 5.406156 3.606352 4.006885 4.651462 8 N 5.303320 5.472750 3.704690 2.860169 3.635300 9 N 2.600210 7.603622 4.751535 4.200942 4.248513 10 N 9.343999 14.553705 11.586844 11.713160 11.624719 11 C 7.254936 5.491422 4.846718 4.597244 5.174348 12 C 5.560372 5.615821 4.974267 3.037943 3.743561 13 C 4.270029 5.826957 2.988032 2.349841 3.198104 14 C 3.327672 4.911575 2.857539 1.407193 1.950413 15 C 4.522247 3.618554 2.365142 2.464168 2.521243 16 C 5.018854 2.345450 3.633507 2.789470 2.479148 17 C 6.300820 1.344499 4.095219 4.176005 3.810439 18 C 7.038336 2.371535 3.629859 5.064831 4.817271 19 C 6.697899 3.616274 2.369881 4.881533 4.830533 20 C 5.540379 4.075424 1.368353 3.766338 3.879130 21 C 2.809128 5.800368 2.877277 2.392824 2.688770 22 C 1.770325 6.631966 4.189153 2.863393 2.976864 23 C 1.686711 8.355095 6.609420 4.428845 4.357946 24 C 2.559288 8.494372 6.074201 4.894460 4.864172 25 C 3.990160 9.714674 7.077526 6.353439 6.299842 26 C 4.678321 10.780823 8.432083 7.298184 7.209879 27 C 6.056615 11.954282 9.446302 8.638196 8.542782 28 C 6.761472 12.167597 9.300129 9.129930 9.053239 29 C 6.313117 11.240656 8.095696 8.401746 8.354741 30 C 5.005044 9.988013 6.893924 7.018714 6.987710 31 C 8.185464 13.474484 10.544042 10.554465 10.470586 32 H 8.299331 5.783191 5.418782 5.614530 6.129807 33 H 4.998376 5.999776 5.571282 2.733785 3.436593 34 H 4.727758 2.553132 4.533223 2.445677 1.975055 35 H 8.022206 2.593386 4.539903 6.106563 5.794906 36 H 3.757854 6.092562 2.208854 3.374675 3.653025 37 H 2.419920 9.119169 7.677193 5.200584 5.084306 38 H 4.389066 10.812198 8.817691 7.140883 7.037286 39 H 6.743097 12.805270 10.473008 9.421054 9.308695 40 H 7.148502 11.603030 8.227706 9.034592 9.001407 41 H 4.958647 9.327615 5.952217 6.590140 6.592743 42 H 4.932642 6.229577 2.322690 3.301709 4.062094 43 H 3.922619 6.719987 3.883150 2.526589 3.471113 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010587 6.935819 6.035555 0.000000 10 N 15.565082 14.363214 13.535501 7.600188 0.000000 11 C 1.358491 1.319791 2.079439 8.011397 15.523670 12 C 1.319322 2.206056 1.346414 6.798550 14.321031 13 C 3.592226 2.428781 1.439948 4.680916 12.118233 14 C 4.339681 3.387368 2.478442 3.777676 11.369095 15 C 4.483514 3.303889 2.948106 4.632347 12.042534 16 C 4.463555 3.851701 3.561364 5.553269 12.878059 17 C 5.171874 4.474273 4.550288 6.586834 13.652179 18 C 5.876943 4.697244 5.042648 6.827019 13.624246 19 C 5.854342 4.226498 4.602386 6.121889 12.871619 20 C 5.189085 3.492208 3.579965 5.031793 12.097827 21 C 5.767082 4.600295 3.769001 2.378978 9.926757 22 C 6.742134 5.841297 4.853710 1.340050 8.896628 23 C 8.464719 7.974428 6.819449 2.304578 7.768996 24 C 8.872239 8.023572 7.007091 1.339337 6.856053 25 C 10.294596 9.331475 8.370364 2.436387 5.385379 26 C 11.290512 10.497968 9.456718 3.715767 4.829082 27 C 12.609339 11.719676 10.723714 4.856650 3.506386 28 C 13.016550 11.902429 11.022962 5.057336 2.591653 29 C 12.170097 10.893285 10.112864 4.213147 3.509164 30 C 10.800823 9.571873 8.762043 2.828601 4.830296 31 C 14.420519 13.253680 12.404931 6.455272 1.161939 32 H 2.151026 2.098744 3.121699 8.959271 16.437657 33 H 2.150117 3.232441 2.133301 6.588511 14.014637 34 H 4.277657 4.211260 3.686124 5.762599 13.109359 35 H 6.717987 5.603364 6.057395 7.740370 14.272589 36 H 6.272698 4.752940 4.177880 2.555494 9.723015 37 H 9.182680 8.872565 7.665649 3.341613 7.708179 38 H 11.137355 10.558522 9.431921 4.075382 5.628037 39 H 13.407446 12.625559 11.581733 5.820453 3.487426 40 H 12.668296 11.238203 10.563710 4.851491 3.491760 41 H 10.205708 8.824070 8.119698 2.464676 5.649777 42 H 4.203876 2.493757 2.050608 4.786075 11.992078 43 H 3.978739 3.228544 2.077082 4.578331 11.842987 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517257 0.000000 14 C 4.318088 3.259950 1.547105 0.000000 15 C 4.176064 3.769673 2.560712 1.565042 0.000000 16 C 4.338613 3.967148 3.593592 2.566605 1.398186 17 C 4.837165 4.968792 4.736352 3.837539 2.399219 18 C 5.236737 5.727899 5.118613 4.366369 2.801341 19 C 5.064008 5.561377 4.439499 3.856486 2.418341 20 C 4.525796 4.648644 3.161583 2.587110 1.395439 21 C 5.669523 4.642293 2.497382 1.476008 2.421492 22 C 6.832567 5.523027 3.577740 2.567448 3.604791 23 C 8.823935 7.182679 5.640566 4.728965 5.828510 24 C 9.024809 7.610199 5.689057 4.789558 5.745713 25 C 10.388010 9.035303 7.007982 6.158270 7.019670 26 C 11.497062 10.004219 8.128201 7.292211 8.227055 27 C 12.762679 11.326797 9.363281 8.551488 9.422389 28 C 13.026407 11.765663 9.620937 8.834877 9.575744 29 C 12.065280 10.961040 8.701241 7.931403 8.566797 30 C 10.722099 9.590844 7.360331 6.558347 7.236950 31 C 14.399839 13.173558 10.993115 10.229284 10.929351 32 H 1.081648 3.131129 4.451170 5.275565 4.928635 33 H 3.147490 1.080315 2.847551 3.368756 4.164193 34 H 4.483155 3.737032 3.829956 2.795546 2.180507 35 H 6.035764 6.692369 6.195200 5.450042 3.885440 36 H 5.947790 5.249892 2.898855 2.193793 2.665978 37 H 9.650099 7.900626 6.552525 5.674574 6.790131 38 H 11.470714 9.839962 8.172705 7.338904 8.365191 39 H 13.631163 12.112336 10.244841 9.439312 10.353799 40 H 12.455311 11.501171 9.152761 8.425724 8.940015 41 H 10.015924 9.046876 6.723180 5.946538 6.502526 42 H 3.741562 3.332473 1.087991 2.175829 2.831114 43 H 4.104067 2.768315 1.092916 2.151578 3.493202 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432317 1.396989 0.000000 19 C 2.788376 2.386578 1.380292 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538722 4.670934 4.970324 4.256542 2.987645 22 C 4.474618 5.641416 6.060487 5.461998 4.277779 23 C 6.407852 7.592254 8.189985 7.757740 6.643652 24 C 6.517460 7.594274 7.959648 7.360588 6.286512 25 C 7.820762 8.806666 9.050997 8.393165 7.398444 26 C 8.937037 9.957511 10.295993 9.709497 8.708143 27 C 10.161813 11.118400 11.365196 10.735911 9.791798 28 C 10.402943 11.258883 11.334095 10.610885 9.747311 29 C 9.468051 10.261410 10.221445 9.425525 8.602023 30 C 8.144002 8.995792 9.024489 8.245388 7.352383 31 C 11.762105 12.569377 12.582923 11.841159 11.030528 32 H 4.993978 5.232292 5.484317 5.383660 5.082639 33 H 4.294143 5.439509 6.345999 6.230651 5.234504 34 H 1.083613 2.128457 3.397949 3.870414 3.399610 35 H 3.397208 2.141839 1.089605 2.175024 3.383752 36 H 3.941722 4.854254 4.841897 3.891399 2.682003 37 H 7.263312 8.452345 9.129284 8.769128 7.671556 38 H 8.978539 10.067074 10.544719 10.047086 9.003624 39 H 11.041000 12.020770 12.328393 11.742666 10.788408 40 H 9.887678 10.583948 10.403005 9.542577 8.809212 41 H 7.483448 8.268536 8.183006 7.328559 6.472429 42 H 4.064230 5.020088 5.104678 4.179119 2.923261 43 H 4.457161 5.692979 6.160360 5.490166 4.177236 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806475 3.604288 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403769 3.776261 2.420707 28 C 7.415375 6.329865 5.216439 4.264430 2.793727 29 C 6.470382 5.546246 4.968857 3.756113 2.421037 30 C 5.104665 4.162191 3.793528 2.477667 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223441 32 H 6.596895 7.811426 9.860505 10.016233 11.359700 33 H 4.653288 5.286646 6.634109 7.234639 8.680119 34 H 3.870445 4.582418 6.217929 6.558614 7.926468 35 H 6.000595 7.046089 9.119496 8.855508 9.882811 36 H 1.085226 2.090593 4.460836 3.870371 4.926526 37 H 4.839510 3.488187 1.081611 2.236977 2.941650 38 H 6.209235 4.845875 2.713860 2.746346 2.166696 39 H 8.158389 6.875999 5.058448 4.652970 3.404579 40 H 6.950936 6.187926 5.914541 4.624443 3.405366 41 H 4.472438 3.771623 4.066814 2.666870 2.148453 42 H 2.698380 3.901781 6.112918 5.920507 7.114288 43 H 2.777346 3.505478 5.240661 5.412083 6.726027 26 27 28 29 30 26 C 0.000000 27 C 1.385476 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790888 2.428202 1.401369 0.000000 30 C 2.416848 2.790201 2.409122 1.384755 0.000000 31 C 3.715838 2.449863 1.429715 2.451889 3.716361 32 H 12.500420 13.749541 13.964529 12.959583 11.630828 33 H 9.535377 10.886275 11.441287 10.746819 9.377315 34 H 8.927066 10.207517 10.589834 9.768858 8.424970 35 H 11.122129 12.143697 12.059134 10.931315 9.791059 36 H 6.254356 7.325164 7.312268 6.219057 4.920519 37 H 2.886674 4.220067 5.268322 5.306647 4.317285 38 H 1.084647 2.129298 3.385088 3.875415 3.407670 39 H 2.147695 1.084411 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146331 1.084172 42 H 8.320605 9.469723 9.576152 8.553775 7.267122 43 H 7.738712 8.987952 9.342335 8.528651 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323918 0.000000 33 H 12.859970 4.163397 0.000000 34 H 11.975923 5.211623 3.837814 0.000000 35 H 13.263172 6.136656 7.332058 4.263157 0.000000 36 H 8.629111 6.780599 5.430815 4.509918 5.818782 37 H 6.600103 10.702224 7.246479 6.963591 10.042271 38 H 4.577258 12.504122 9.267434 8.838229 11.399781 39 H 2.671445 14.637283 11.605980 11.018100 13.107227 40 H 2.674208 13.299212 11.374073 10.289250 11.054624 41 H 4.595268 10.878901 8.945074 7.879078 8.937683 42 H 10.898831 4.583472 3.831369 4.534617 6.143621 43 H 10.716433 5.131482 2.763134 4.512166 7.244067 36 37 38 39 40 36 H 0.000000 37 H 5.539340 0.000000 38 H 6.611112 2.214122 0.000000 39 H 8.327162 4.662698 2.451957 0.000000 40 H 6.541636 6.332078 4.959925 4.304430 0.000000 41 H 4.109032 4.800553 4.301304 4.958711 2.479728 42 H 2.672823 7.088567 8.495630 10.404722 8.888823 43 H 3.319255 6.071373 7.703024 9.812217 9.057406 41 42 43 41 H 0.000000 42 H 6.523287 0.000000 43 H 6.685857 1.782963 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5282520487 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000054 0.000031 -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 3.77D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2313 1646. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 2784 1771. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000771 -0.000000083 0.000000429 2 9 -0.000001334 -0.000001560 0.000000732 3 9 -0.000001006 0.000000139 -0.000000301 4 8 -0.000000986 -0.000000718 0.000000336 5 1 0.000000888 -0.000000370 0.000000200 6 7 -0.000000973 0.000000029 -0.000000641 7 7 -0.000001268 -0.000000155 -0.000000845 8 7 -0.000000841 0.000000291 -0.000000040 9 7 0.000000436 0.000000085 -0.000000318 10 7 0.000001640 0.000000555 0.000000667 11 6 -0.000000947 0.000000601 -0.000001018 12 6 -0.000000530 0.000000358 -0.000000798 13 6 -0.000000529 0.000000494 -0.000000533 14 6 -0.000000124 0.000000608 0.000000303 15 6 -0.000001074 -0.000000014 -0.000000397 16 6 -0.000000584 -0.000000540 0.000000395 17 6 -0.000001355 -0.000001443 -0.000000119 18 6 -0.000001862 -0.000000920 0.000000165 19 6 -0.000001268 -0.000000439 0.000000317 20 6 -0.000001762 -0.000000931 -0.000000535 21 6 -0.000000097 -0.000000412 -0.000000137 22 6 0.000000444 0.000000489 -0.000000021 23 6 0.000001307 0.000000311 0.000000229 24 6 0.000000908 0.000000094 0.000000328 25 6 0.000001023 0.000000177 0.000000471 26 6 0.000001722 0.000000119 0.000000221 27 6 0.000001713 0.000000257 0.000000787 28 6 0.000001375 0.000000392 0.000000498 29 6 0.000000902 0.000000584 0.000000059 30 6 0.000000719 0.000000319 0.000000179 31 6 0.000001776 0.000000171 -0.000000252 32 1 -0.000001713 0.000000120 -0.000000793 33 1 -0.000000065 0.000000615 -0.000000242 34 1 -0.000000555 -0.000000688 0.000000563 35 1 -0.000002009 -0.000001527 0.000000298 36 1 -0.000000458 0.000000074 -0.000000403 37 1 0.000001652 0.000000204 0.000000467 38 1 0.000001880 0.000000469 0.000000609 39 1 0.000002221 0.000000471 0.000000452 40 1 0.000000646 0.000000172 -0.000000010 41 1 0.000000304 0.000000159 0.000000055 42 1 -0.000000747 0.000000459 -0.000000808 43 1 -0.000000238 0.000000983 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002221 RMS 0.000000812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000768 RMS 0.000000142 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 DE= -4.82D-11 DEPred=-7.41D-11 R= 6.51D-01 Trust test= 6.51D-01 RLast= 1.14D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00272 0.00360 0.00615 0.01036 Eigenvalues --- 0.01188 0.01502 0.01540 0.01720 0.01797 Eigenvalues --- 0.01820 0.01834 0.01867 0.02031 0.02074 Eigenvalues --- 0.02075 0.02137 0.02143 0.02153 0.02179 Eigenvalues --- 0.02181 0.02186 0.02209 0.02215 0.02229 Eigenvalues --- 0.02306 0.02383 0.02411 0.02489 0.02514 Eigenvalues --- 0.02552 0.03307 0.04128 0.04708 0.05131 Eigenvalues --- 0.05539 0.06333 0.06470 0.07145 0.07351 Eigenvalues --- 0.07721 0.08396 0.09384 0.11988 0.12810 Eigenvalues --- 0.15306 0.15741 0.15834 0.15930 0.15987 Eigenvalues --- 0.16002 0.16005 0.16014 0.16036 0.16128 Eigenvalues --- 0.16263 0.16484 0.19068 0.20920 0.22048 Eigenvalues --- 0.22508 0.22996 0.23406 0.23683 0.23832 Eigenvalues --- 0.23927 0.24278 0.24341 0.24770 0.24987 Eigenvalues --- 0.25086 0.25142 0.25247 0.25859 0.26517 Eigenvalues --- 0.27364 0.28223 0.32289 0.32913 0.34371 Eigenvalues --- 0.34500 0.34766 0.34960 0.35191 0.35323 Eigenvalues --- 0.35369 0.35411 0.35449 0.35535 0.35762 Eigenvalues --- 0.35811 0.35892 0.36237 0.36835 0.39916 Eigenvalues --- 0.40152 0.40884 0.41290 0.41845 0.42472 Eigenvalues --- 0.43466 0.44501 0.44698 0.45511 0.45964 Eigenvalues --- 0.46471 0.46654 0.46861 0.47215 0.48727 Eigenvalues --- 0.49365 0.51126 0.51638 0.52309 0.52416 Eigenvalues --- 0.54024 0.54453 0.55074 0.56654 0.57911 Eigenvalues --- 0.60149 0.66034 1.27078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.18718173D-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=F Rises=F RFO-DIIS coefs: 0.85063 0.14937 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 -0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 -0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 -0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 -0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 -0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 -0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 0.00000 2.49404 R11 2.54435 0.00000 -0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 0.00000 2.72111 R13 2.53233 -0.00000 -0.00000 0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 -0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 -0.00000 0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 -0.00000 0.00000 0.00000 2.95750 R22 2.78925 -0.00000 -0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 -0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 -0.00000 0.00000 0.00000 2.63993 R28 2.60837 0.00000 -0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 -0.00000 0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 0.00000 0.00000 0.00125 D100 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.170763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197594 5.351219 7.723073 2 9 0 -0.351454 7.412386 1.488967 3 9 0 2.969389 10.153670 4.811156 4 8 0 2.744512 5.923784 5.048021 5 1 0 1.798225 5.735784 4.992922 6 7 0 5.145910 6.096522 1.610934 7 7 0 4.904074 8.155167 2.515762 8 7 0 4.750346 7.200308 3.458158 9 7 0 1.890985 7.721232 8.747828 10 7 0 -0.116471 9.160991 15.935323 11 6 0 5.139580 7.442885 1.429926 12 6 0 4.892710 5.982994 2.900745 13 6 0 4.428736 7.546262 4.818427 14 6 0 2.933038 7.315289 5.139481 15 6 0 2.023392 8.094937 4.132480 16 6 0 1.200372 7.391782 3.247530 17 6 0 0.433752 8.101276 2.335466 18 6 0 0.406873 9.497970 2.325307 19 6 0 1.252941 10.178778 3.177292 20 6 0 2.057614 9.486814 4.038911 21 6 0 2.582358 7.838043 6.474528 22 6 0 2.215824 7.116936 7.596725 23 6 0 1.756143 5.499255 9.344245 24 6 0 1.640010 6.842446 9.726894 25 6 0 1.265421 7.317472 11.067663 26 6 0 1.061385 6.429074 12.131468 27 6 0 0.705760 6.899092 13.385326 28 6 0 0.549580 8.275699 13.592397 29 6 0 0.753440 9.173307 12.535714 30 6 0 1.108333 8.692878 11.286400 31 6 0 0.182248 8.764378 14.884815 32 1 0 5.319687 7.913503 0.472825 33 1 0 4.804520 5.067717 3.467818 34 1 0 1.182470 6.309112 3.206040 35 1 0 -0.322613 9.997902 1.688788 36 1 0 2.599816 8.915538 6.602660 37 1 0 1.593531 4.616946 9.948374 38 1 0 1.182622 5.360134 11.993162 39 1 0 0.549722 6.207022 14.205470 40 1 0 0.632205 10.238559 12.699473 41 1 0 1.267647 9.378800 10.462047 42 1 0 4.684211 8.594220 4.960697 43 1 0 5.018566 6.927915 5.499758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043446 0.000000 3 F 5.669079 5.438711 0.000000 4 O 2.789776 4.946495 4.242477 0.000000 5 H 2.785877 4.439574 4.574099 0.966353 0.000000 6 N 6.826880 5.653971 5.607060 4.196441 4.772312 7 N 6.504095 5.406163 3.606364 4.006884 4.651455 8 N 5.303317 5.472756 3.704695 2.860166 3.635292 9 N 2.600210 7.603616 4.751536 4.200940 4.248521 10 N 9.343998 14.553695 11.586847 11.713158 11.624726 11 C 7.254933 5.491436 4.846732 4.597242 5.174339 12 C 5.560363 5.615829 4.974272 3.037936 3.743548 13 C 4.270032 5.826958 2.988030 2.349842 3.198103 14 C 3.327672 4.911575 2.857538 1.407194 1.950414 15 C 4.522244 3.618553 2.365142 2.464170 2.521242 16 C 5.018848 2.345450 3.633507 2.789472 2.479143 17 C 6.300814 1.344499 4.095219 4.176007 3.810434 18 C 7.038331 2.371536 3.629859 5.064833 4.817268 19 C 6.697897 3.616276 2.369881 4.881536 4.830533 20 C 5.540378 4.075424 1.368354 3.766339 3.879129 21 C 2.809128 5.800367 2.877277 2.392823 2.688776 22 C 1.770325 6.631962 4.189153 2.863391 2.976870 23 C 1.686711 8.355085 6.609421 4.428842 4.357951 24 C 2.559289 8.494364 6.074202 4.894458 4.864178 25 C 3.990160 9.714665 7.077528 6.353437 6.299849 26 C 4.678321 10.780810 8.432085 7.298181 7.209884 27 C 6.056615 11.954268 9.446305 8.638193 8.542787 28 C 6.761472 12.167588 9.300131 9.129928 9.053246 29 C 6.313117 11.240652 8.095699 8.401745 8.354751 30 C 5.005045 9.988010 6.893927 7.018713 6.987720 31 C 8.185464 13.474475 10.544045 10.554462 10.470593 32 H 8.299329 5.783208 5.418798 5.614528 6.129798 33 H 4.998363 5.999783 5.571282 2.733775 3.436578 34 H 4.727751 2.553131 4.533223 2.445679 1.975046 35 H 8.022200 2.593386 4.539903 6.106565 5.794903 36 H 3.757855 6.092562 2.208856 3.374674 3.653031 37 H 2.419920 9.119157 7.677193 5.200580 5.084310 38 H 4.389066 10.812180 8.817694 7.140881 7.037289 39 H 6.743097 12.805253 10.473011 9.421051 9.308699 40 H 7.148503 11.603030 8.227708 9.034591 9.001418 41 H 4.958648 9.327617 5.952219 6.590139 6.592754 42 H 4.932651 6.229572 2.322684 3.301710 4.062094 43 H 3.922625 6.719991 3.883143 2.526593 3.471117 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935824 6.035555 0.000000 10 N 15.565081 14.363223 13.535503 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011401 15.523676 12 C 1.319322 2.206055 1.346414 6.798544 14.321026 13 C 3.592227 2.428782 1.439948 4.680917 12.118235 14 C 4.339682 3.387370 2.478442 3.777676 11.369095 15 C 4.483522 3.303897 2.948110 4.632346 12.042533 16 C 4.463565 3.851707 3.561368 5.553266 12.878054 17 C 5.171887 4.474281 4.550293 6.586831 13.652173 18 C 5.876959 4.697255 5.042654 6.827017 13.624242 19 C 5.854357 4.226511 4.602392 6.121888 12.871618 20 C 5.189097 3.492220 3.579971 5.031793 12.097827 21 C 5.767082 4.600300 3.769001 2.378978 9.926757 22 C 6.742131 5.841301 4.853709 1.340050 8.896628 23 C 8.464712 7.974430 6.819447 2.304578 7.768996 24 C 8.872235 8.023577 7.007090 1.339337 6.856053 25 C 10.294592 9.331481 8.370364 2.436388 5.385378 26 C 11.290508 10.497974 9.456720 3.715767 4.829081 27 C 12.609336 11.719684 10.723716 4.856651 3.506385 28 C 13.016548 11.902437 11.022963 5.057336 2.591653 29 C 12.170095 10.893293 10.112864 4.213148 3.509164 30 C 10.800821 9.571880 8.762044 2.828602 4.830296 31 C 14.420517 13.253688 12.404932 6.455273 1.161939 32 H 2.151026 2.098744 3.121699 8.959277 16.437666 33 H 2.150117 3.232440 2.133300 6.588500 14.014625 34 H 4.277664 4.211263 3.686127 5.762594 13.109352 35 H 6.718003 5.603375 6.057402 7.740367 14.272585 36 H 6.272701 4.752947 4.177881 2.555495 9.723017 37 H 9.182670 8.872566 7.665647 3.341613 7.708178 38 H 11.137350 10.558528 9.431924 4.075383 5.628036 39 H 13.407442 12.625567 11.581735 5.820453 3.487426 40 H 12.668295 11.238210 10.563710 4.851491 3.491760 41 H 10.205708 8.824076 8.119697 2.464676 5.649777 42 H 4.203877 2.493756 2.050608 4.786082 11.992088 43 H 3.978741 3.228543 2.077082 4.578327 11.842983 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517257 0.000000 14 C 4.318091 3.259948 1.547105 0.000000 15 C 4.176075 3.769676 2.560712 1.565042 0.000000 16 C 4.338623 3.967153 3.593593 2.566605 1.398186 17 C 4.837179 4.968799 4.736352 3.837539 2.399219 18 C 5.236754 5.727907 5.118612 4.366369 2.801340 19 C 5.064027 5.561385 4.439498 3.856486 2.418341 20 C 4.525811 4.648650 3.161582 2.587110 1.395438 21 C 5.669528 4.642290 2.497382 1.476008 2.421492 22 C 6.832569 5.523021 3.577742 2.567447 3.604790 23 C 8.823933 7.182670 5.640569 4.728965 5.828507 24 C 9.024810 7.610193 5.689060 4.789558 5.745710 25 C 10.388013 9.035298 7.007985 6.158271 7.019668 26 C 11.497065 10.004213 8.128206 7.292212 8.227051 27 C 12.762682 11.326792 9.363286 8.551488 9.422386 28 C 13.026411 11.765658 9.620940 8.834877 9.575742 29 C 12.065286 10.961035 8.701241 7.931403 8.566797 30 C 10.722104 9.590839 7.360331 6.558347 7.236950 31 C 14.399845 13.173552 10.993117 10.229283 10.929349 32 H 1.081648 3.131129 4.451170 5.275569 4.928646 33 H 3.147490 1.080315 2.847550 3.368751 4.164194 34 H 4.483162 3.737036 3.829957 2.795546 2.180507 35 H 6.035783 6.692377 6.195199 5.450042 3.885440 36 H 5.947797 5.249891 2.898853 2.193792 2.665979 37 H 9.650096 7.900616 6.552529 5.674574 6.790127 38 H 11.470716 9.839957 8.172712 7.338905 8.365187 39 H 13.631166 12.112330 10.244847 9.439312 10.353795 40 H 12.455317 11.501166 9.152759 8.425724 8.940017 41 H 10.015929 9.046871 6.723178 5.946538 6.502528 42 H 3.741562 3.332474 1.087991 2.175830 2.831111 43 H 4.104067 2.768318 1.092916 2.151578 3.493202 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432317 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538721 4.670934 4.970324 4.256543 2.987646 22 C 4.474615 5.641413 6.060484 5.461997 4.277778 23 C 6.407845 7.592247 8.189979 7.757737 6.643650 24 C 6.517455 7.594269 7.959644 7.360586 6.286511 25 C 7.820757 8.806661 9.050993 8.393164 7.398444 26 C 8.937029 9.957501 10.295985 9.709493 8.708141 27 C 10.161806 11.118391 11.365189 10.735908 9.791796 28 C 10.402938 11.258878 11.334092 10.610884 9.747310 29 C 9.468049 10.261409 10.221445 9.425527 8.602024 30 C 8.144002 8.995792 9.024490 8.245390 7.352385 31 C 11.762100 12.569372 12.582919 11.841158 11.030528 32 H 4.993989 5.232308 5.484338 5.383682 5.082656 33 H 4.294145 5.439514 6.346004 6.230656 5.234506 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941722 4.854256 4.841898 3.891401 2.682004 37 H 7.263305 8.452337 9.129277 8.769124 7.671553 38 H 8.978529 10.067062 10.544709 10.047081 9.003621 39 H 11.040990 12.020759 12.328383 11.742661 10.788406 40 H 9.887679 10.583950 10.403008 9.542580 8.809214 41 H 7.483450 8.268541 8.183011 7.328563 6.472433 42 H 4.064226 5.020083 5.104671 4.179112 2.923256 43 H 4.457164 5.692982 6.160360 5.490164 4.177233 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604288 2.552820 1.470927 0.000000 26 C 6.024909 4.729671 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415375 6.329865 5.216439 4.264430 2.793727 29 C 6.470383 5.546247 4.968858 3.756113 2.421038 30 C 5.104665 4.162192 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596901 7.811429 9.860504 10.016236 11.359706 33 H 4.653280 5.286635 6.634096 7.234627 8.680107 34 H 3.870443 4.582414 6.217921 6.558608 7.926462 35 H 6.000596 7.046087 9.119489 8.855504 9.882806 36 H 1.085226 2.090594 4.460836 3.870371 4.926528 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209236 4.845876 2.713860 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652971 3.404579 40 H 6.950936 6.187926 5.914541 4.624443 3.405366 41 H 4.472438 3.771623 4.066815 2.666870 2.148453 42 H 2.698383 3.901787 6.112928 5.920516 7.114298 43 H 2.777341 3.505476 5.240664 5.412082 6.726026 26 27 28 29 30 26 C 0.000000 27 C 1.385476 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500425 13.749546 13.964536 12.959591 11.630835 33 H 9.535365 10.886263 11.441275 10.746807 9.377303 34 H 8.927056 10.207507 10.589827 9.768854 8.424967 35 H 11.122120 12.143689 12.059130 10.931316 9.791060 36 H 6.254358 7.325166 7.312269 6.219058 4.920520 37 H 2.886674 4.220067 5.268322 5.306647 4.317285 38 H 1.084647 2.129298 3.385087 3.875415 3.407670 39 H 2.147694 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320618 9.469736 9.576162 8.553782 7.267128 43 H 7.738715 8.987954 9.342333 8.528644 7.203489 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859958 4.163397 0.000000 34 H 11.975916 5.211631 3.837816 0.000000 35 H 13.263167 6.136679 7.332064 4.263156 0.000000 36 H 8.629112 6.780608 5.430808 4.509918 5.818784 37 H 6.600103 10.702222 7.246464 6.963581 10.042263 38 H 4.577257 12.504125 9.267423 8.838217 11.399769 39 H 2.671445 14.637288 11.605968 11.018088 13.107215 40 H 2.674208 13.299222 11.374062 10.289248 11.054628 41 H 4.595268 10.878909 8.945062 7.879079 8.937689 42 H 10.898841 4.583471 3.831369 4.534615 6.143614 43 H 10.716430 5.131482 2.763138 4.512172 7.244067 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611115 2.214121 0.000000 39 H 8.327164 4.662698 2.451956 0.000000 40 H 6.541637 6.332079 4.959925 4.304430 0.000000 41 H 4.109033 4.800554 4.301304 4.958711 2.479728 42 H 2.672824 7.088577 8.495645 10.404737 8.888828 43 H 3.319246 6.071378 7.703032 9.812221 9.057397 41 42 43 41 H 0.000000 42 H 6.523290 0.000000 43 H 6.685847 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168463 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5279756631 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.55D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2122 404. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 4 cycles NFock= 4 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 0.000000853 0.000000034 0.000000423 2 9 -0.000001206 -0.000001439 0.000000687 3 9 -0.000001178 0.000000059 -0.000000337 4 8 -0.000000223 -0.000000215 0.000000205 5 1 0.000000345 -0.000000302 0.000000291 6 7 -0.000001114 0.000000124 -0.000000529 7 7 -0.000001006 0.000000229 -0.000000828 8 7 -0.000001019 0.000000245 -0.000000554 9 7 0.000000442 0.000000068 -0.000000022 10 7 0.000001706 0.000000492 0.000000487 11 6 -0.000001192 0.000000496 -0.000000743 12 6 -0.000000190 0.000000259 -0.000000542 13 6 -0.000000641 0.000000358 -0.000000590 14 6 -0.000000302 0.000000121 0.000000159 15 6 -0.000000861 -0.000000285 -0.000000204 16 6 -0.000000788 -0.000000672 0.000000225 17 6 -0.000001429 -0.000001135 0.000000181 18 6 -0.000001771 -0.000001157 0.000000215 19 6 -0.000001627 -0.000000676 -0.000000036 20 6 -0.000001349 -0.000000561 -0.000000360 21 6 -0.000000118 -0.000000218 -0.000000328 22 6 0.000000265 0.000000285 0.000000106 23 6 0.000001232 0.000000326 0.000000279 24 6 0.000000872 0.000000081 0.000000333 25 6 0.000001087 0.000000221 0.000000294 26 6 0.000001691 0.000000269 0.000000217 27 6 0.000001773 0.000000407 0.000000613 28 6 0.000001418 0.000000328 0.000000360 29 6 0.000000865 0.000000403 0.000000150 30 6 0.000000766 0.000000145 0.000000086 31 6 0.000001640 0.000000324 0.000000158 32 1 -0.000001692 0.000000140 -0.000000821 33 1 -0.000000092 0.000000451 -0.000000274 34 1 -0.000000557 -0.000000740 0.000000486 35 1 -0.000001984 -0.000001467 0.000000300 36 1 -0.000000463 0.000000178 -0.000000321 37 1 0.000001678 0.000000240 0.000000457 38 1 0.000001919 0.000000405 0.000000559 39 1 0.000002222 0.000000451 0.000000543 40 1 0.000000613 0.000000225 0.000000030 41 1 0.000000307 0.000000176 -0.000000005 42 1 -0.000000804 0.000000534 -0.000000784 43 1 -0.000000089 0.000000793 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002222 RMS 0.000000781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000062 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 26 DE= 2.59D-11 DEPred=-1.17D-11 R=-2.21D+00 Trust test=-2.21D+00 RLast= 4.09D-05 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00268 0.00356 0.00572 0.00997 Eigenvalues --- 0.01190 0.01503 0.01538 0.01716 0.01797 Eigenvalues --- 0.01816 0.01844 0.01884 0.02031 0.02074 Eigenvalues --- 0.02075 0.02137 0.02141 0.02144 0.02178 Eigenvalues --- 0.02180 0.02183 0.02209 0.02215 0.02229 Eigenvalues --- 0.02305 0.02381 0.02411 0.02490 0.02512 Eigenvalues --- 0.02547 0.03370 0.04117 0.04729 0.05153 Eigenvalues --- 0.05533 0.06329 0.06487 0.07130 0.07369 Eigenvalues --- 0.07740 0.08395 0.09397 0.11983 0.12803 Eigenvalues --- 0.15369 0.15750 0.15833 0.15929 0.15985 Eigenvalues --- 0.16001 0.16005 0.16007 0.16029 0.16136 Eigenvalues --- 0.16245 0.16426 0.18897 0.21015 0.22047 Eigenvalues --- 0.22519 0.22989 0.23440 0.23681 0.23788 Eigenvalues --- 0.23887 0.24274 0.24324 0.24742 0.24956 Eigenvalues --- 0.25075 0.25130 0.25209 0.25857 0.26435 Eigenvalues --- 0.27421 0.28291 0.32328 0.32900 0.34354 Eigenvalues --- 0.34546 0.34769 0.34961 0.35194 0.35322 Eigenvalues --- 0.35370 0.35403 0.35450 0.35537 0.35777 Eigenvalues --- 0.35809 0.35889 0.36269 0.36905 0.39894 Eigenvalues --- 0.40199 0.40813 0.41256 0.41858 0.42471 Eigenvalues --- 0.43363 0.44161 0.44693 0.45498 0.45846 Eigenvalues --- 0.46501 0.46631 0.46847 0.47128 0.48760 Eigenvalues --- 0.49400 0.51367 0.51615 0.52343 0.52415 Eigenvalues --- 0.54122 0.54404 0.54970 0.56490 0.57410 Eigenvalues --- 0.60206 0.65890 1.26975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.91696111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.36296334D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83761 0.00000 0.00000 0.00000 0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00001 0.00001 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 -0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 -0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00001 -0.00001 3.13473 D5 -2.86811 0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76748 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 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0.00000 0.00938 D27 -3.08116 0.00000 0.00000 0.00001 0.00001 -3.08115 D28 -0.00954 -0.00000 0.00000 -0.00000 -0.00000 -0.00954 D29 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D30 1.14618 0.00000 0.00000 0.00001 0.00001 1.14619 D31 -0.96776 0.00000 0.00000 0.00001 0.00001 -0.96776 D32 -3.01125 0.00000 0.00000 0.00000 0.00000 -3.01125 D33 -3.04700 0.00000 0.00000 0.00001 0.00001 -3.04700 D34 1.12223 -0.00000 0.00000 0.00001 0.00001 1.12224 D35 -0.92126 -0.00000 0.00000 0.00000 0.00000 -0.92126 D36 -0.95802 0.00000 0.00000 0.00001 0.00001 -0.95801 D37 -3.07197 -0.00000 0.00000 0.00001 0.00001 -3.07196 D38 1.16773 -0.00000 0.00000 0.00000 0.00000 1.16773 D39 -0.04576 -0.00000 0.00000 -0.00000 -0.00000 -0.04577 D40 -3.12752 -0.00000 0.00000 -0.00000 -0.00000 -3.12752 D41 1.99850 0.00000 0.00000 -0.00001 -0.00001 1.99850 D42 -1.08325 0.00000 0.00000 -0.00000 -0.00000 -1.08326 D43 -2.17921 0.00000 0.00000 -0.00001 -0.00001 -2.17921 D44 1.02222 0.00000 0.00000 -0.00001 -0.00001 1.02222 D45 0.09491 0.00000 0.00000 0.00001 0.00001 0.09492 D46 -3.03436 0.00000 0.00000 0.00001 0.00001 -3.03435 D47 -1.95968 -0.00000 0.00000 0.00001 0.00001 -1.95967 D48 1.19423 -0.00000 0.00000 0.00001 0.00001 1.19424 D49 2.22540 0.00000 0.00000 0.00002 0.00002 2.22542 D50 -0.90387 0.00000 0.00000 0.00001 0.00001 -0.90386 D51 -3.10682 0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03108 0.00000 0.00000 0.00000 0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05928 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 -0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02343 -0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 -0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 0.00000 0.00000 -3.13977 D63 -3.10815 0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09637 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 -0.00000 -0.00000 0.09378 D66 -2.98488 -0.00000 0.00000 -0.00001 -0.00001 -2.98489 D67 -0.04026 0.00000 0.00000 0.00000 0.00000 -0.04026 D68 3.03535 0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08478 0.00000 0.00000 -0.00001 -0.00001 0.08477 D72 -3.11467 -0.00000 0.00000 -0.00001 -0.00001 -3.11468 D73 -3.06895 0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 0.00000 0.00000 -0.00000 -0.00000 0.01479 D75 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D76 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12867 -0.00000 0.00000 0.00001 0.00001 -3.12866 D78 0.00250 0.00000 0.00000 0.00001 0.00001 0.00250 D79 -3.08505 0.00000 0.00000 0.00007 0.00007 -3.08497 D80 0.05686 0.00000 0.00000 0.00007 0.00007 0.05693 D81 0.06752 0.00000 0.00000 0.00008 0.00008 0.06760 D82 -3.07375 0.00000 0.00000 0.00007 0.00007 -3.07368 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 0.00001 0.00001 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00001 -0.00001 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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 0.000053 0.000004 NO Predicted change in Energy=-1.437264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197560 5.351220 7.723071 2 9 0 -0.351422 7.412417 1.488918 3 9 0 2.969395 10.153668 4.811163 4 8 0 2.744473 5.923783 5.048022 5 1 0 1.798185 5.735794 4.992915 6 7 0 5.145898 6.096515 1.610944 7 7 0 4.904093 8.155157 2.515786 8 7 0 4.750336 7.200293 3.458172 9 7 0 1.890968 7.721233 8.747830 10 7 0 -0.116438 9.160982 15.935341 11 6 0 5.139596 7.442880 1.429946 12 6 0 4.892685 5.982981 2.900751 13 6 0 4.428718 7.546243 4.818441 14 6 0 2.933015 7.315286 5.139481 15 6 0 2.023390 8.094943 4.132468 16 6 0 1.200378 7.391797 3.247505 17 6 0 0.433778 8.101298 2.335429 18 6 0 0.406916 9.497993 2.325268 19 6 0 1.252977 10.178793 3.177267 20 6 0 2.057628 9.486820 4.038901 21 6 0 2.582332 7.838043 6.474527 22 6 0 2.215798 7.116936 7.596723 23 6 0 1.756121 5.499256 9.344246 24 6 0 1.639998 6.842448 9.726897 25 6 0 1.265420 7.317472 11.067669 26 6 0 1.061475 6.429078 12.131495 27 6 0 0.705859 6.899094 13.385356 28 6 0 0.549596 8.275695 13.592409 29 6 0 0.753366 9.173298 12.535706 30 6 0 1.108251 8.692872 11.286388 31 6 0 0.182273 8.764371 14.884831 32 1 0 5.319720 7.913503 0.472851 33 1 0 4.804473 5.067701 3.467816 34 1 0 1.182466 6.309127 3.206015 35 1 0 -0.322551 9.997932 1.688733 36 1 0 2.599795 8.915537 6.602658 37 1 0 1.593503 4.616949 9.948375 38 1 0 1.182783 5.360145 11.993203 39 1 0 0.549893 6.207028 14.205518 40 1 0 0.632067 10.238545 12.699451 41 1 0 1.267496 9.378791 10.462019 42 1 0 4.684203 8.594198 4.960719 43 1 0 5.018537 6.927886 5.499774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043472 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789773 4.946496 4.242478 0.000000 5 H 2.785884 4.439580 4.574098 0.966353 0.000000 6 N 6.826878 5.653937 5.607054 4.196448 4.772319 7 N 6.504091 5.406159 3.606363 4.006895 4.651467 8 N 5.303310 5.472741 3.704694 2.860172 3.635297 9 N 2.600210 7.603649 4.751535 4.200938 4.248525 10 N 9.343996 14.553757 11.586852 11.713155 11.624732 11 C 7.254932 5.491418 4.846728 4.597253 5.174351 12 C 5.560359 5.615801 4.974269 3.037942 3.743552 13 C 4.270020 5.826952 2.988033 2.349844 3.198104 14 C 3.327670 4.911575 2.857538 1.407194 1.950414 15 C 4.522255 3.618553 2.365142 2.464171 2.521245 16 C 5.018866 2.345450 3.633508 2.789473 2.479148 17 C 6.300836 1.344499 4.095220 4.176008 3.810439 18 C 7.038353 2.371536 3.629860 5.064834 4.817273 19 C 6.697913 3.616276 2.369882 4.881536 4.830535 20 C 5.540386 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800376 2.877275 2.392822 2.688775 22 C 1.770326 6.631984 4.189151 2.863389 2.976874 23 C 1.686710 8.355124 6.609419 4.428838 4.357959 24 C 2.559288 8.494405 6.074200 4.894455 4.864185 25 C 3.990159 9.714714 7.077528 6.353434 6.299856 26 C 4.678319 10.780894 8.432081 7.298178 7.209904 27 C 6.056613 11.954354 9.446302 8.638190 8.542805 28 C 6.761470 12.167645 9.300134 9.129926 9.053253 29 C 6.313116 11.240675 8.095706 8.401742 8.354746 30 C 5.005044 9.988025 6.893934 7.018711 6.987713 31 C 8.185462 13.474535 10.544049 10.554460 10.470599 32 H 8.299329 5.783193 5.418793 5.614540 6.129812 33 H 4.998357 5.999749 5.571279 2.733775 3.436574 34 H 4.727769 2.553132 4.533223 2.445679 1.975053 35 H 8.022227 2.593386 4.539904 6.106567 5.794909 36 H 3.757855 6.092569 2.208852 3.374674 3.653029 37 H 2.419921 9.119199 7.677192 5.200578 5.084318 38 H 4.389064 10.812290 8.817683 7.140876 7.037320 39 H 6.743095 12.805360 10.473006 9.421048 9.308724 40 H 7.148502 11.603030 8.227721 9.034589 9.001406 41 H 4.958647 9.327597 5.952232 6.590137 6.592735 42 H 4.932636 6.229569 2.322689 3.301710 4.062094 43 H 3.922606 6.719984 3.883147 2.526592 3.471117 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010582 6.935819 6.035548 0.000000 10 N 15.565073 14.363213 13.535492 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011397 15.523667 12 C 1.319322 2.206055 1.346414 6.798541 14.321018 13 C 3.592227 2.428781 1.439948 4.680908 12.118222 14 C 4.339681 3.387375 2.478443 3.777676 11.369096 15 C 4.483509 3.303897 2.948103 4.632360 12.042555 16 C 4.463543 3.851705 3.561356 5.553289 12.878091 17 C 5.171857 4.474275 4.550279 6.586860 13.652226 18 C 5.876926 4.697244 5.042638 6.827048 13.624301 19 C 5.854331 4.226500 4.602379 6.121912 12.871663 20 C 5.189080 3.492215 3.579963 5.031807 12.097852 21 C 5.767081 4.600300 3.769000 2.378978 9.926759 22 C 6.742129 5.841298 4.853704 1.340050 8.896628 23 C 8.464707 7.974422 6.819437 2.304578 7.768993 24 C 8.872229 8.023568 7.007080 1.339336 6.856052 25 C 10.294586 9.331472 8.370353 2.436389 5.385378 26 C 11.290488 10.497948 9.456691 3.715766 4.829081 27 C 12.609317 11.719660 10.723689 4.856650 3.506385 28 C 13.016541 11.902427 11.022952 5.057337 2.591653 29 C 12.170101 10.893298 10.112870 4.213150 3.509164 30 C 10.800828 9.571887 8.762051 2.828605 4.830295 31 C 14.420510 13.253678 12.404921 6.455273 1.161939 32 H 2.151026 2.098743 3.121699 8.959273 16.437659 33 H 2.150117 3.232440 2.133300 6.588497 14.014618 34 H 4.277645 4.211264 3.686117 5.762615 13.109386 35 H 6.717964 5.603360 6.057383 7.740405 14.272660 36 H 6.272698 4.752946 4.177880 2.555495 9.723021 37 H 9.182668 8.872559 7.665637 3.341612 7.708171 38 H 11.137317 10.558489 9.431879 4.075379 5.628036 39 H 13.407415 12.625533 11.581698 5.820452 3.487425 40 H 12.668310 11.238227 10.563728 4.851495 3.491760 41 H 10.205727 8.824099 8.119722 2.464682 5.649777 42 H 4.203876 2.493753 2.050607 4.786067 11.992070 43 H 3.978743 3.228541 2.077083 4.578313 11.842962 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318093 3.259948 1.547106 0.000000 15 C 4.176068 3.769664 2.560710 1.565043 0.000000 16 C 4.338613 3.967132 3.593588 2.566605 1.398186 17 C 4.837162 4.968774 4.736347 3.837539 2.399219 18 C 5.236731 5.727881 5.118607 4.366369 2.801340 19 C 5.064006 5.561365 4.439494 3.856486 2.418341 20 C 4.525799 4.648637 3.161581 2.587110 1.395438 21 C 5.669527 4.642290 2.497380 1.476008 2.421498 22 C 6.832567 5.523019 3.577733 2.567447 3.604801 23 C 8.823928 7.182663 5.640553 4.728963 5.828521 24 C 9.024804 7.610186 5.689045 4.789556 5.745726 25 C 10.388006 9.035290 7.007970 6.158270 7.019687 26 C 11.497043 10.004190 8.128170 7.292207 8.227079 27 C 12.762662 11.326770 9.363254 8.551485 9.422414 28 C 13.026403 11.765650 9.620926 8.834878 9.575763 29 C 12.065291 10.961042 8.701247 7.931407 8.566809 30 C 10.722111 9.590848 7.360340 6.558351 7.236959 31 C 14.399836 13.173544 10.993104 10.229284 10.929371 32 H 1.081648 3.131129 4.451170 5.275572 4.928641 33 H 3.147490 1.080315 2.847551 3.368747 4.164178 34 H 4.483156 3.737015 3.829951 2.795545 2.180507 35 H 6.035753 6.692347 6.195193 5.450043 3.885440 36 H 5.947794 5.249890 2.898855 2.193793 2.665982 37 H 9.650092 7.900611 6.552513 5.674572 6.790142 38 H 11.470682 9.839918 8.172658 7.338896 8.365220 39 H 13.631138 12.112299 10.244803 9.439307 10.353828 40 H 12.455332 11.501183 9.152780 8.425731 8.940023 41 H 10.015949 9.046894 6.723208 5.946546 6.502527 42 H 3.741560 3.332474 1.087991 2.175829 2.831110 43 H 4.104067 2.768321 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432317 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538729 4.670944 4.970334 4.256550 2.987650 22 C 4.474632 5.641434 6.060506 5.462013 4.277788 23 C 6.407872 7.592281 8.190013 7.757761 6.643663 24 C 6.517482 7.594304 7.959681 7.360614 6.286527 25 C 7.820788 8.806703 9.051038 8.393197 7.398463 26 C 8.937081 9.957571 10.296057 9.709544 8.708168 27 C 10.161857 11.118462 11.365263 10.735961 9.791825 28 C 10.402973 11.258926 11.334145 10.610925 9.747334 29 C 9.468064 10.261430 10.221472 9.425551 8.602040 30 C 8.144012 8.995807 9.024510 8.245409 7.352397 31 C 11.762136 12.569423 12.582976 11.841201 11.030552 32 H 4.993982 5.232293 5.484314 5.383660 5.082645 33 H 4.294120 5.439484 6.345976 6.230634 5.234492 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383752 36 H 3.941727 4.854262 4.841905 3.891407 2.682008 37 H 7.263332 8.452372 9.129312 8.769149 7.671567 38 H 8.978595 10.067151 10.544796 10.047141 9.003651 39 H 11.041053 12.020846 12.328472 11.742724 10.788438 40 H 9.887681 10.583954 10.403018 9.542594 8.809225 41 H 7.483439 8.268526 8.183002 7.328563 6.472436 42 H 4.064223 5.020081 5.104668 4.179110 2.923256 43 H 4.457159 5.692976 6.160356 5.490161 4.177233 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024905 4.729669 3.019248 2.507520 1.400915 27 C 7.222350 5.986288 4.403767 3.776261 2.420707 28 C 7.415377 6.329866 5.216436 4.264430 2.793727 29 C 6.470388 5.546249 4.968855 3.756113 2.421037 30 C 5.104671 4.162194 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620880 5.694122 4.223440 32 H 6.596900 7.811428 9.860500 10.016230 11.359699 33 H 4.653280 5.286632 6.634088 7.234620 8.680100 34 H 3.870450 4.582429 6.217946 6.558633 7.926491 35 H 6.000608 7.046113 9.119531 8.855550 9.882862 36 H 1.085226 2.090594 4.460837 3.870371 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941646 38 H 6.209228 4.845872 2.713861 2.746345 2.166696 39 H 8.158385 6.875997 5.058447 4.652970 3.404579 40 H 6.950944 6.187929 5.914538 4.624443 3.405366 41 H 4.472448 3.771628 4.066812 2.666870 2.148453 42 H 2.698378 3.901775 6.112908 5.920496 7.114278 43 H 2.777340 3.505464 5.240640 5.412060 6.726003 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416849 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500406 13.749528 13.964529 12.959596 11.630841 33 H 9.535340 10.886241 11.441267 10.746814 9.377313 34 H 8.927106 10.207556 10.589859 9.768866 8.424974 35 H 11.122209 12.143781 12.059198 10.931351 9.791086 36 H 6.254354 7.325164 7.312273 6.219067 4.920529 37 H 2.886673 4.220063 5.268316 5.306640 4.317279 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409963 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320573 9.469695 9.576143 8.553787 7.267136 43 H 7.738661 8.987905 9.342311 8.528651 7.203500 31 32 33 34 35 31 C 0.000000 32 H 15.323918 0.000000 33 H 12.859950 4.163398 0.000000 34 H 11.975949 5.211629 3.837788 0.000000 35 H 13.263239 6.136647 7.332032 4.263157 0.000000 36 H 8.629116 6.780605 5.430809 4.509921 5.818793 37 H 6.600096 10.702220 7.246458 6.963608 10.042307 38 H 4.577257 12.504095 9.267383 8.838283 11.399878 39 H 2.671444 14.637262 11.605936 11.018150 13.107327 40 H 2.674208 13.299235 11.374079 10.289247 11.054642 41 H 4.595268 10.878927 8.945086 7.879065 8.937681 42 H 10.898822 4.583468 3.831370 4.534611 6.143611 43 H 10.716408 5.131481 2.763144 4.512165 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611105 2.214126 0.000000 39 H 8.327160 4.662696 2.451957 0.000000 40 H 6.541650 6.332070 4.959926 4.304430 0.000000 41 H 4.109049 4.800546 4.301304 4.958711 2.479728 42 H 2.672823 7.088557 8.495580 10.404682 8.888851 43 H 3.319250 6.071354 7.702950 9.812155 9.057424 41 42 43 41 H 0.000000 42 H 6.523325 0.000000 43 H 6.685889 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168479 0.0584987 0.0554101 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277240265 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.11D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3183 1091. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000819 0.000000115 0.000000392 2 9 -0.000001256 -0.000001460 0.000000631 3 9 -0.000001321 -0.000000097 -0.000000526 4 8 0.000000064 -0.000000074 -0.000000062 5 1 0.000000076 -0.000000347 0.000000310 6 7 -0.000000708 0.000000178 -0.000000653 7 7 -0.000001418 0.000000197 -0.000000844 8 7 -0.000000475 0.000000222 -0.000000547 9 7 0.000000451 0.000000138 -0.000000169 10 7 0.000001730 0.000000451 0.000000376 11 6 -0.000001203 0.000000344 -0.000000650 12 6 -0.000000786 0.000000436 -0.000000520 13 6 -0.000000715 0.000000396 -0.000000508 14 6 -0.000000209 0.000000165 0.000000001 15 6 -0.000000777 -0.000000509 0.000000086 16 6 -0.000000776 -0.000000637 0.000000212 17 6 -0.000001290 -0.000001027 0.000000260 18 6 -0.000001602 -0.000001122 0.000000292 19 6 -0.000001751 -0.000000890 -0.000000105 20 6 -0.000001264 -0.000000273 -0.000000232 21 6 -0.000000156 -0.000000039 -0.000000483 22 6 0.000000254 0.000000162 0.000000365 23 6 0.000001317 0.000000289 0.000000177 24 6 0.000000849 0.000000050 0.000000553 25 6 0.000001085 0.000000329 0.000000198 26 6 0.000001680 0.000000323 0.000000236 27 6 0.000001726 0.000000510 0.000000575 28 6 0.000001455 0.000000255 0.000000253 29 6 0.000000893 0.000000335 0.000000242 30 6 0.000000782 0.000000048 0.000000029 31 6 0.000001585 0.000000415 0.000000381 32 1 -0.000001667 0.000000120 -0.000000840 33 1 -0.000000108 0.000000376 -0.000000248 34 1 -0.000000584 -0.000000791 0.000000478 35 1 -0.000002056 -0.000001453 0.000000335 36 1 -0.000000485 0.000000174 -0.000000262 37 1 0.000001641 0.000000169 0.000000499 38 1 0.000001888 0.000000331 0.000000536 39 1 0.000002194 0.000000433 0.000000561 40 1 0.000000627 0.000000254 0.000000047 41 1 0.000000343 0.000000198 -0.000000014 42 1 -0.000000743 0.000000566 -0.000000809 43 1 -0.000000108 0.000000740 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002194 RMS 0.000000779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000057 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 27 DE= 1.36D-12 DEPred=-1.44D-11 R=-9.49D-02 Trust test=-9.49D-02 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00090 0.00274 0.00357 0.00562 0.00864 Eigenvalues --- 0.01186 0.01508 0.01562 0.01706 0.01797 Eigenvalues --- 0.01822 0.01844 0.01910 0.02032 0.02074 Eigenvalues --- 0.02075 0.02137 0.02142 0.02157 0.02162 Eigenvalues --- 0.02179 0.02183 0.02209 0.02215 0.02238 Eigenvalues --- 0.02314 0.02397 0.02425 0.02490 0.02518 Eigenvalues --- 0.02550 0.03379 0.04146 0.04729 0.05158 Eigenvalues --- 0.05523 0.06360 0.06491 0.07151 0.07345 Eigenvalues --- 0.07755 0.08394 0.09423 0.12048 0.12790 Eigenvalues --- 0.15389 0.15705 0.15852 0.15931 0.15947 Eigenvalues --- 0.15995 0.16003 0.16005 0.16031 0.16130 Eigenvalues --- 0.16190 0.16419 0.18778 0.20906 0.22041 Eigenvalues --- 0.22519 0.22980 0.23451 0.23582 0.23672 Eigenvalues --- 0.23874 0.24219 0.24334 0.24776 0.24929 Eigenvalues --- 0.25079 0.25125 0.25217 0.25854 0.26261 Eigenvalues --- 0.27557 0.28416 0.32451 0.32934 0.34347 Eigenvalues --- 0.34533 0.34736 0.34960 0.35194 0.35320 Eigenvalues --- 0.35369 0.35387 0.35452 0.35545 0.35783 Eigenvalues --- 0.35822 0.35887 0.36312 0.36840 0.40006 Eigenvalues --- 0.40395 0.40540 0.41224 0.41856 0.42469 Eigenvalues --- 0.43226 0.44065 0.44676 0.45483 0.45794 Eigenvalues --- 0.46526 0.46605 0.46870 0.47092 0.48770 Eigenvalues --- 0.49442 0.51577 0.51663 0.52277 0.52407 Eigenvalues --- 0.54207 0.54681 0.54804 0.56204 0.57182 Eigenvalues --- 0.60207 0.66030 1.26871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.67203879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34388 0.65612 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 -0.00000 0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 -0.00000 0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 -0.00000 0.00000 -0.00000 2.65921 R7 2.56718 0.00000 -0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 0.00000 2.49316 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 -0.00000 0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 -0.00000 0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 0.00000 -0.00000 0.00000 0.00000 2.19575 R16 2.04402 0.00000 0.00000 -0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92361 -0.00000 -0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 -0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 0.00000 2.06531 R21 2.95750 -0.00000 -0.00000 0.00000 0.00000 2.95750 R22 2.78925 -0.00000 -0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 0.00000 2.63700 R25 2.62049 -0.00000 -0.00000 0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 0.00000 2.63993 R28 2.60838 -0.00000 -0.00000 0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 -0.00000 0.00000 -0.00000 2.64849 R38 2.61817 0.00000 -0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 -0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 -0.00000 0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 -0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 0.00000 1.55455 A2 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 -0.00000 0.00000 -0.00000 1.78713 A4 1.78530 0.00000 -0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 0.00000 2.11157 A7 2.25483 -0.00000 -0.00000 0.00000 -0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 0.00000 2.01096 A10 2.15117 -0.00000 -0.00000 0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 -0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 -0.00000 0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 -0.00000 0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 0.00000 1.92162 A19 1.88380 -0.00000 -0.00000 0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83761 -0.00000 -0.00000 0.00000 -0.00000 1.83761 A22 1.95295 -0.00000 -0.00000 0.00000 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0.00000 2.10815 A60 2.06966 -0.00000 -0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 -0.00000 0.00000 2.08952 A62 2.10004 -0.00000 -0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 -0.00000 0.00000 0.00000 2.09362 A64 2.09644 -0.00000 -0.00000 0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 -0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 -0.00000 0.00000 -0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 -0.00000 -0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 -0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 -0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 -0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 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0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 -0.00000 0.00000 -0.00000 3.14124 D97 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 -0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 -0.00000 0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 -0.00000 -0.00000 -0.00000 -0.00010 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=-1.958121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197581 5.351220 7.723073 2 9 0 -0.351441 7.412395 1.488947 3 9 0 2.969389 10.153669 4.811159 4 8 0 2.744498 5.923783 5.048023 5 1 0 1.798211 5.735787 4.992917 6 7 0 5.145903 6.096520 1.610938 7 7 0 4.904086 8.155165 2.515772 8 7 0 4.750342 7.200303 3.458163 9 7 0 1.890977 7.721232 8.747829 10 7 0 -0.116456 9.160987 15.935331 11 6 0 5.139590 7.442884 1.429935 12 6 0 4.892697 5.982990 2.900747 13 6 0 4.428728 7.546256 4.818432 14 6 0 2.933029 7.315288 5.139481 15 6 0 2.023391 8.094939 4.132474 16 6 0 1.200374 7.391786 3.247520 17 6 0 0.433762 8.101282 2.335451 18 6 0 0.406890 9.497976 2.325289 19 6 0 1.252954 10.178782 3.177280 20 6 0 2.057618 9.486815 4.038906 21 6 0 2.582347 7.838043 6.474527 22 6 0 2.215814 7.116936 7.596724 23 6 0 1.756135 5.499255 9.344246 24 6 0 1.640005 6.842447 9.726896 25 6 0 1.265420 7.317472 11.067666 26 6 0 1.061417 6.429075 12.131478 27 6 0 0.705795 6.899092 13.385337 28 6 0 0.549587 8.275698 13.592403 29 6 0 0.753415 9.173304 12.535713 30 6 0 1.108305 8.692876 11.286397 31 6 0 0.182260 8.764375 14.884822 32 1 0 5.319706 7.913505 0.472837 33 1 0 4.804494 5.067712 3.467816 34 1 0 1.182468 6.309116 3.206031 35 1 0 -0.322588 9.997911 1.688763 36 1 0 2.599806 8.915538 6.602659 37 1 0 1.593522 4.616948 9.948375 38 1 0 1.182678 5.360138 11.993177 39 1 0 0.549784 6.207024 14.205488 40 1 0 0.632158 10.238554 12.699467 41 1 0 1.267594 9.378797 10.462038 42 1 0 4.684206 8.594214 4.960704 43 1 0 5.018555 6.927908 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043457 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785882 4.439575 4.574099 0.966353 0.000000 6 N 6.826879 5.653954 5.607057 4.196444 4.772312 7 N 6.504096 5.406167 3.606366 4.006891 4.651462 8 N 5.303315 5.472749 3.704694 2.860169 3.635293 9 N 2.600210 7.603630 4.751536 4.200939 4.248525 10 N 9.343997 14.553722 11.586849 11.713156 11.624731 11 C 7.254934 5.491432 4.846731 4.597249 5.174345 12 C 5.560361 5.615813 4.974269 3.037937 3.743545 13 C 4.270028 5.826955 2.988030 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018855 2.345450 3.633508 2.789473 2.479144 17 C 6.300823 1.344499 4.095220 4.176008 3.810435 18 C 7.038340 2.371536 3.629860 5.064834 4.817269 19 C 6.697904 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800371 2.877276 2.392823 2.688777 22 C 1.770325 6.631971 4.189152 2.863390 2.976874 23 C 1.686710 8.355101 6.609420 4.428839 4.357956 24 C 2.559288 8.494381 6.074201 4.894456 4.864183 25 C 3.990160 9.714686 7.077528 6.353435 6.299854 26 C 4.678320 10.780843 8.432084 7.298179 7.209894 27 C 6.056614 11.954302 9.446304 8.638191 8.542796 28 C 6.761471 12.167612 9.300132 9.129927 9.053251 29 C 6.313117 11.240665 8.095702 8.401743 8.354752 30 C 5.005045 9.988019 6.893929 7.018712 6.987720 31 C 8.185463 13.474500 10.544047 10.554461 10.470598 32 H 8.299331 5.783209 5.418798 5.614536 6.129805 33 H 4.998358 5.999761 5.571278 2.733770 3.436568 34 H 4.727757 2.553131 4.533223 2.445680 1.975046 35 H 8.022212 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092565 2.208854 3.374674 3.653031 37 H 2.419920 9.119174 7.677192 5.200578 5.084315 38 H 4.389066 10.812221 8.817690 7.140878 7.037303 39 H 6.743096 12.805294 10.473009 9.421049 9.308711 40 H 7.148502 11.603034 8.227713 9.034590 9.001416 41 H 4.958648 9.327614 5.952224 6.590138 6.592750 42 H 4.932646 6.229569 2.322684 3.301710 4.062094 43 H 3.922619 6.719988 3.883143 2.526593 3.471118 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010584 6.935824 6.035553 0.000000 10 N 15.565078 14.363220 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011401 15.523673 12 C 1.319322 2.206055 1.346414 6.798542 14.321022 13 C 3.592227 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387375 2.478443 3.777676 11.369096 15 C 4.483515 3.303901 2.948106 4.632352 12.042543 16 C 4.463554 3.851711 3.561363 5.553276 12.878070 17 C 5.171872 4.474283 4.550286 6.586844 13.652197 18 C 5.876942 4.697254 5.042646 6.827031 13.624268 19 C 5.854344 4.226509 4.602385 6.121899 12.871638 20 C 5.189088 3.492221 3.579966 5.031800 12.097839 21 C 5.767082 4.600302 3.769001 2.378978 9.926758 22 C 6.742130 5.841302 4.853707 1.340050 8.896628 23 C 8.464710 7.974428 6.819443 2.304578 7.768995 24 C 8.872232 8.023575 7.007087 1.339337 6.856052 25 C 10.294590 9.331479 8.370361 2.436388 5.385378 26 C 11.290500 10.497966 9.456709 3.715767 4.829081 27 C 12.609329 11.719676 10.723706 4.856651 3.506385 28 C 13.016545 11.902434 11.022959 5.057337 2.591653 29 C 12.170097 10.893295 10.112866 4.213149 3.509164 30 C 10.800823 9.571883 8.762046 2.828603 4.830296 31 C 14.420514 13.253685 12.404927 6.455273 1.161939 32 H 2.151026 2.098744 3.121699 8.959277 16.437664 33 H 2.150117 3.232440 2.133300 6.588496 14.014620 34 H 4.277656 4.211270 3.686124 5.762602 13.109365 35 H 6.717983 5.603372 6.057392 7.740384 14.272619 36 H 6.272699 4.752948 4.177880 2.555495 9.723019 37 H 9.182669 8.872564 7.665643 3.341612 7.708176 38 H 11.137339 10.558516 9.431908 4.075382 5.628036 39 H 13.407432 12.625556 11.581722 5.820453 3.487425 40 H 12.668300 11.238217 10.563716 4.851492 3.491760 41 H 10.205714 8.824086 8.119706 2.464678 5.649777 42 H 4.203876 2.493753 2.050607 4.786077 11.992082 43 H 3.978743 3.228541 2.077083 4.578322 11.842974 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318093 3.259947 1.547106 0.000000 15 C 4.176074 3.769668 2.560711 1.565043 0.000000 16 C 4.338622 3.967140 3.593591 2.566605 1.398186 17 C 4.837175 4.968784 4.736349 3.837539 2.399219 18 C 5.236747 5.727892 5.118609 4.366369 2.801340 19 C 5.064019 5.561373 4.439495 3.856486 2.418341 20 C 4.525807 4.648642 3.161581 2.587110 1.395438 21 C 5.669529 4.642289 2.497381 1.476008 2.421495 22 C 6.832570 5.523020 3.577739 2.567447 3.604794 23 C 8.823933 7.182667 5.640563 4.728964 5.828513 24 C 9.024809 7.610189 5.689054 4.789557 5.745717 25 C 10.388012 9.035295 7.007980 6.158270 7.019676 26 C 11.497058 10.004204 8.128193 7.292210 8.227063 27 C 12.762676 11.326784 9.363275 8.551487 9.422398 28 C 13.026409 11.765654 9.620934 8.834877 9.575751 29 C 12.065288 10.961037 8.701243 7.931404 8.566803 30 C 10.722108 9.590842 7.360334 6.558349 7.236955 31 C 14.399842 13.173549 10.993112 10.229284 10.929359 32 H 1.081648 3.131129 4.451170 5.275573 4.928647 33 H 3.147490 1.080315 2.847551 3.368745 4.164181 34 H 4.483164 3.737025 3.829955 2.795546 2.180507 35 H 6.035772 6.692360 6.195195 5.450042 3.885440 36 H 5.947797 5.249889 2.898853 2.193792 2.665980 37 H 9.650095 7.900613 6.552523 5.674573 6.790133 38 H 11.470705 9.839943 8.172693 7.338902 8.365200 39 H 13.631157 12.112319 10.244831 9.439311 10.353808 40 H 12.455323 11.501171 9.152766 8.425727 8.940021 41 H 10.015937 9.046878 6.723188 5.946541 6.502530 42 H 3.741560 3.332474 1.087991 2.175829 2.831109 43 H 4.104067 2.768322 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970329 4.256546 2.987648 22 C 4.474622 5.641422 6.060494 5.462004 4.277783 23 C 6.407856 7.592261 8.189993 7.757747 6.643656 24 C 6.517466 7.594284 7.959660 7.360599 6.286518 25 C 7.820770 8.806679 9.051012 8.393179 7.398452 26 C 8.937049 9.957529 10.296014 9.709514 8.708153 27 C 10.161826 11.118420 11.365219 10.735930 9.791809 28 C 10.402953 11.258899 11.334115 10.610902 9.747321 29 C 9.468057 10.261421 10.221459 9.425539 8.602032 30 C 8.144008 8.995801 9.024501 8.245400 7.352392 31 C 11.762116 12.569394 12.582944 11.841178 11.030539 32 H 4.993991 5.232307 5.484332 5.383676 5.082654 33 H 4.294127 5.439494 6.345986 6.230641 5.234495 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891404 2.682006 37 H 7.263316 8.452351 9.129292 8.769134 7.671559 38 H 8.978554 10.067096 10.544743 10.047105 9.003634 39 H 11.041015 12.020793 12.328419 11.742687 10.788419 40 H 9.887682 10.583956 10.403017 9.542589 8.809220 41 H 7.483449 8.268539 8.183013 7.328567 6.472436 42 H 4.064224 5.020081 5.104667 4.179108 2.923253 43 H 4.457162 5.692980 6.160357 5.490161 4.177232 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403768 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596902 7.811431 9.860504 10.016236 11.359705 33 H 4.653277 5.286631 6.634090 7.234622 8.680102 34 H 3.870446 4.582419 6.217930 6.558617 7.926473 35 H 6.000601 7.046099 9.119507 8.855524 9.882831 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209234 4.845875 2.713861 2.746347 2.166696 39 H 8.158388 6.875998 5.058448 4.652971 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472442 3.771625 4.066814 2.666870 2.148453 42 H 2.698382 3.901783 6.112921 5.920509 7.114292 43 H 2.777340 3.505472 5.240655 5.412074 6.726017 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500419 13.749541 13.964535 12.959594 11.630839 33 H 9.535354 10.886253 11.441270 10.746807 9.377304 34 H 8.927074 10.207525 10.589839 9.768859 8.424971 35 H 11.122156 12.143727 12.059160 10.931335 9.791075 36 H 6.254357 7.325166 7.312271 6.219062 4.920524 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320602 9.469722 9.576155 8.553783 7.267131 43 H 7.738695 8.987935 9.342323 8.528645 7.203491 31 32 33 34 35 31 C 0.000000 32 H 15.323924 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975929 5.211637 3.837797 0.000000 35 H 13.263199 6.136669 7.332043 4.263156 0.000000 36 H 8.629114 6.780608 5.430805 4.509918 5.818788 37 H 6.600101 10.702222 7.246459 6.963591 10.042282 38 H 4.577257 12.504116 9.267408 8.838240 11.399812 39 H 2.671444 14.637280 11.605955 11.018111 13.107260 40 H 2.674208 13.299227 11.374065 10.289249 11.054639 41 H 4.595268 10.878917 8.945068 7.879075 8.937692 42 H 10.898834 4.583468 3.831370 4.534613 6.143610 43 H 10.716420 5.131481 2.763144 4.512170 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214123 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541642 6.332076 4.959925 4.304430 0.000000 41 H 4.109039 4.800551 4.301304 4.958711 2.479728 42 H 2.672823 7.088570 8.495623 10.404718 8.888835 43 H 3.319246 6.071369 7.703003 9.812197 9.057404 41 42 43 41 H 0.000000 42 H 6.523303 0.000000 43 H 6.685860 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278067485 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2815 94. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1711 222. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000868 0.000000104 0.000000314 2 9 -0.000001262 -0.000001447 0.000000625 3 9 -0.000001326 -0.000000058 -0.000000518 4 8 0.000000058 -0.000000055 0.000000031 5 1 0.000000095 -0.000000329 0.000000326 6 7 -0.000000803 0.000000218 -0.000000602 7 7 -0.000001222 0.000000239 -0.000000779 8 7 -0.000000718 0.000000295 -0.000000565 9 7 0.000000456 0.000000095 -0.000000086 10 7 0.000001743 0.000000444 0.000000356 11 6 -0.000001286 0.000000299 -0.000000695 12 6 -0.000000566 0.000000360 -0.000000476 13 6 -0.000000576 0.000000377 -0.000000508 14 6 -0.000000330 0.000000026 0.000000030 15 6 -0.000000820 -0.000000380 -0.000000043 16 6 -0.000000789 -0.000000676 0.000000251 17 6 -0.000001323 -0.000001109 0.000000327 18 6 -0.000001694 -0.000001225 0.000000187 19 6 -0.000001659 -0.000000657 -0.000000058 20 6 -0.000001246 -0.000000443 -0.000000193 21 6 -0.000000186 -0.000000013 -0.000000254 22 6 0.000000300 0.000000257 0.000000117 23 6 0.000001239 0.000000228 0.000000288 24 6 0.000000875 0.000000159 0.000000383 25 6 0.000001102 0.000000276 0.000000238 26 6 0.000001667 0.000000336 0.000000329 27 6 0.000001788 0.000000458 0.000000496 28 6 0.000001449 0.000000311 0.000000256 29 6 0.000000876 0.000000286 0.000000184 30 6 0.000000742 0.000000149 0.000000087 31 6 0.000001573 0.000000417 0.000000388 32 1 -0.000001670 0.000000134 -0.000000834 33 1 -0.000000103 0.000000373 -0.000000295 34 1 -0.000000553 -0.000000779 0.000000431 35 1 -0.000002047 -0.000001409 0.000000288 36 1 -0.000000476 0.000000086 -0.000000277 37 1 0.000001648 0.000000181 0.000000522 38 1 0.000001926 0.000000331 0.000000520 39 1 0.000002211 0.000000431 0.000000577 40 1 0.000000608 0.000000254 0.000000043 41 1 0.000000323 0.000000183 -0.000000021 42 1 -0.000000793 0.000000537 -0.000000791 43 1 -0.000000099 0.000000736 -0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002211 RMS 0.000000775 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 0.000000027 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 28 DE= -3.64D-11 DEPred=-1.96D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00276 0.00356 0.00575 0.00874 Eigenvalues --- 0.01221 0.01509 0.01569 0.01704 0.01797 Eigenvalues --- 0.01822 0.01887 0.01908 0.02032 0.02074 Eigenvalues --- 0.02075 0.02116 0.02138 0.02143 0.02161 Eigenvalues --- 0.02180 0.02182 0.02209 0.02216 0.02229 Eigenvalues --- 0.02307 0.02396 0.02446 0.02497 0.02519 Eigenvalues --- 0.02554 0.03354 0.04173 0.04731 0.05148 Eigenvalues --- 0.05515 0.06408 0.06514 0.07116 0.07313 Eigenvalues --- 0.07760 0.08393 0.09468 0.11969 0.12725 Eigenvalues --- 0.15252 0.15694 0.15858 0.15932 0.15935 Eigenvalues --- 0.15992 0.16003 0.16005 0.16037 0.16121 Eigenvalues --- 0.16242 0.16454 0.18764 0.21047 0.22031 Eigenvalues --- 0.22520 0.22951 0.23270 0.23643 0.23720 Eigenvalues --- 0.23908 0.24257 0.24341 0.24832 0.24966 Eigenvalues --- 0.25085 0.25142 0.25240 0.25853 0.26208 Eigenvalues --- 0.27595 0.28541 0.32397 0.33005 0.34319 Eigenvalues --- 0.34513 0.34792 0.34958 0.35208 0.35324 Eigenvalues --- 0.35366 0.35382 0.35453 0.35546 0.35785 Eigenvalues --- 0.35847 0.35892 0.36581 0.36901 0.40072 Eigenvalues --- 0.40375 0.40989 0.41226 0.41888 0.42470 Eigenvalues --- 0.43105 0.44074 0.44732 0.45526 0.45970 Eigenvalues --- 0.46577 0.46641 0.46898 0.47082 0.48870 Eigenvalues --- 0.49466 0.51508 0.51790 0.52413 0.52649 Eigenvalues --- 0.54182 0.54444 0.55570 0.55857 0.57073 Eigenvalues --- 0.60286 0.66228 1.26847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-8.06085688D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72789 0.27211 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 -0.00000 0.00000 -0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 -0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 -0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 -0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 -0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 -0.00000 0.00000 0.00000 2.19575 R16 2.04402 0.00000 -0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 -0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 -0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 -0.00000 0.00000 0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 -0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 -0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 0.00000 2.62049 R26 2.04773 0.00000 -0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 -0.00000 0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 -0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D98 -0.00199 0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00125 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 -0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.859492D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197576 5.351221 7.723071 2 9 0 -0.351438 7.412402 1.488942 3 9 0 2.969390 10.153671 4.811160 4 8 0 2.744493 5.923785 5.048022 5 1 0 1.798207 5.735790 4.992915 6 7 0 5.145904 6.096511 1.610942 7 7 0 4.904090 8.155158 2.515772 8 7 0 4.750341 7.200299 3.458165 9 7 0 1.890975 7.721234 8.747829 10 7 0 -0.116453 9.160983 15.935334 11 6 0 5.139596 7.442875 1.429937 12 6 0 4.892692 5.982984 2.900751 13 6 0 4.428726 7.546257 4.818433 14 6 0 2.933026 7.315290 5.139481 15 6 0 2.023390 8.094942 4.132473 16 6 0 1.200374 7.391791 3.247517 17 6 0 0.433764 8.101288 2.335447 18 6 0 0.406894 9.497982 2.325286 19 6 0 1.252958 10.178787 3.177278 20 6 0 2.057620 9.486819 4.038905 21 6 0 2.582344 7.838045 6.474527 22 6 0 2.215811 7.116938 7.596724 23 6 0 1.756132 5.499256 9.344245 24 6 0 1.640004 6.842448 9.726895 25 6 0 1.265420 7.317472 11.067666 26 6 0 1.061433 6.429075 12.131482 27 6 0 0.705813 6.899091 13.385342 28 6 0 0.549588 8.275695 13.592404 29 6 0 0.753400 9.173301 12.535710 30 6 0 1.108289 8.692875 11.286394 31 6 0 0.182262 8.764372 14.884824 32 1 0 5.319717 7.913493 0.472839 33 1 0 4.804484 5.067708 3.467822 34 1 0 1.182466 6.309121 3.206029 35 1 0 -0.322583 9.997917 1.688759 36 1 0 2.599805 8.915539 6.602659 37 1 0 1.593517 4.616948 9.948372 38 1 0 1.182708 5.360139 11.993183 39 1 0 0.549814 6.207023 14.205495 40 1 0 0.632131 10.238550 12.699463 41 1 0 1.267566 9.378795 10.462033 42 1 0 4.684204 8.594214 4.960702 43 1 0 5.018552 6.927910 5.499768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789773 4.946496 4.242477 0.000000 5 H 2.785882 4.439575 4.574098 0.966353 0.000000 6 N 6.826874 5.653956 5.607062 4.196441 4.772309 7 N 6.504094 5.406168 3.606373 4.006891 4.651461 8 N 5.303312 5.472748 3.704698 2.860167 3.635291 9 N 2.600210 7.603633 4.751536 4.200939 4.248526 10 N 9.343997 14.553728 11.586850 11.713156 11.624732 11 C 7.254931 5.491436 4.846739 4.597248 5.174344 12 C 5.560355 5.615812 4.974272 3.037933 3.743540 13 C 4.270027 5.826954 2.988030 2.349843 3.198103 14 C 3.327670 4.911575 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479144 17 C 6.300824 1.344499 4.095220 4.176008 3.810435 18 C 7.038341 2.371536 3.629860 5.064834 4.817269 19 C 6.697905 3.616276 2.369882 4.881536 4.830533 20 C 5.540382 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800372 2.877276 2.392823 2.688777 22 C 1.770325 6.631973 4.189152 2.863390 2.976875 23 C 1.686710 8.355104 6.609420 4.428839 4.357957 24 C 2.559288 8.494384 6.074201 4.894456 4.864184 25 C 3.990160 9.714690 7.077528 6.353435 6.299855 26 C 4.678320 10.780853 8.432083 7.298179 7.209897 27 C 6.056614 11.954313 9.446304 8.638191 8.542799 28 C 6.761471 12.167618 9.300133 9.129926 9.053252 29 C 6.313117 11.240664 8.095703 8.401743 8.354751 30 C 5.005044 9.988017 6.893931 7.018712 6.987719 31 C 8.185463 13.474506 10.544048 10.554461 10.470599 32 H 8.299329 5.783214 5.418807 5.614536 6.129805 33 H 4.998349 5.999758 5.571279 2.733763 3.436560 34 H 4.727757 2.553131 4.533223 2.445680 1.975046 35 H 8.022213 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653032 37 H 2.419920 9.119176 7.677192 5.200578 5.084316 38 H 4.389065 10.812237 8.817689 7.140878 7.037308 39 H 6.743096 12.805308 10.473009 9.421049 9.308715 40 H 7.148502 11.603030 8.227715 9.034590 9.001414 41 H 4.958647 9.327606 5.952226 6.590138 6.592747 42 H 4.932647 6.229566 2.322683 3.301711 4.062094 43 H 3.922618 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010582 6.935826 6.035552 0.000000 10 N 15.565075 14.363223 13.535498 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011402 15.523675 12 C 1.319322 2.206055 1.346414 6.798539 14.321018 13 C 3.592228 2.428781 1.439948 4.680913 12.118229 14 C 4.339681 3.387377 2.478443 3.777676 11.369096 15 C 4.483518 3.303904 2.948107 4.632353 12.042545 16 C 4.463555 3.851713 3.561362 5.553278 12.878073 17 C 5.171875 4.474286 4.550287 6.586846 13.652202 18 C 5.876947 4.697259 5.042647 6.827033 13.624275 19 C 5.854349 4.226515 4.602388 6.121901 12.871643 20 C 5.189093 3.492227 3.579969 5.031801 12.097842 21 C 5.767082 4.600305 3.769001 2.378978 9.926759 22 C 6.742128 5.841303 4.853706 1.340050 8.896628 23 C 8.464705 7.974427 6.819440 2.304578 7.768995 24 C 8.872229 8.023576 7.007085 1.339337 6.856052 25 C 10.294587 9.331481 8.370359 2.436388 5.385378 26 C 11.290494 10.497964 9.456704 3.715767 4.829081 27 C 12.609323 11.719675 10.723701 4.856650 3.506385 28 C 13.016543 11.902436 11.022958 5.057337 2.591653 29 C 12.170098 10.893301 10.112868 4.213149 3.509164 30 C 10.800824 9.571889 8.762049 2.828604 4.830296 31 C 14.420511 13.253688 12.404926 6.455273 1.161939 32 H 2.151026 2.098744 3.121699 8.959280 16.437668 33 H 2.150117 3.232440 2.133300 6.588490 14.014613 34 H 4.277656 4.211270 3.686122 5.762603 13.109368 35 H 6.717988 5.603376 6.057393 7.740388 14.272626 36 H 6.272700 4.752952 4.177882 2.555496 9.723020 37 H 9.182663 8.872563 7.665640 3.341612 7.708175 38 H 11.137328 10.558510 9.431899 4.075381 5.628036 39 H 13.407424 12.625552 11.581715 5.820453 3.487425 40 H 12.668303 11.238225 10.563721 4.851493 3.491760 41 H 10.205718 8.824095 8.119712 2.464679 5.649777 42 H 4.203876 2.493752 2.050607 4.786079 11.992084 43 H 3.978744 3.228540 2.077083 4.578318 11.842970 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318095 3.259945 1.547105 0.000000 15 C 4.176078 3.769668 2.560710 1.565043 0.000000 16 C 4.338625 3.967139 3.593590 2.566605 1.398186 17 C 4.837179 4.968784 4.736348 3.837539 2.399219 18 C 5.236753 5.727893 5.118608 4.366369 2.801340 19 C 5.064027 5.561375 4.439494 3.856486 2.418341 20 C 4.525814 4.648643 3.161580 2.587110 1.395438 21 C 5.669531 4.642287 2.497381 1.476007 2.421496 22 C 6.832570 5.523016 3.577738 2.567447 3.604795 23 C 8.823930 7.182661 5.640562 4.728963 5.828514 24 C 9.024809 7.610185 5.689053 4.789557 5.745719 25 C 10.388012 9.035290 7.007979 6.158270 7.019678 26 C 11.497055 10.004196 8.128188 7.292209 8.227066 27 C 12.762673 11.326776 9.363270 8.551486 9.422401 28 C 13.026410 11.765650 9.620934 8.834878 9.575754 29 C 12.065293 10.961036 8.701245 7.931405 8.566804 30 C 10.722112 9.590841 7.360337 6.558350 7.236955 31 C 14.399844 13.173545 10.993111 10.229284 10.929361 32 H 1.081648 3.131129 4.451170 5.275575 4.928653 33 H 3.147490 1.080315 2.847550 3.368742 4.164179 34 H 4.483166 3.737022 3.829955 2.795545 2.180507 35 H 6.035778 6.692361 6.195194 5.450042 3.885440 36 H 5.947800 5.249889 2.898853 2.193792 2.665981 37 H 9.650092 7.900606 6.552521 5.674572 6.790134 38 H 11.470698 9.839931 8.172685 7.338900 8.365205 39 H 13.631152 12.112309 10.244825 9.439310 10.353812 40 H 12.455330 11.501173 9.152771 8.425728 8.940021 41 H 10.015945 9.046881 6.723195 5.946542 6.502528 42 H 3.741559 3.332475 1.087991 2.175829 2.831107 43 H 4.104067 2.768323 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670940 4.970330 4.256547 2.987649 22 C 4.474623 5.641424 6.060495 5.462006 4.277784 23 C 6.407858 7.592264 8.189996 7.757749 6.643657 24 C 6.517468 7.594287 7.959663 7.360601 6.286520 25 C 7.820773 8.806683 9.051017 8.393182 7.398454 26 C 8.937055 9.957538 10.296023 9.709520 8.708156 27 C 10.161832 11.118429 11.365228 10.735937 9.791812 28 C 10.402956 11.258904 11.334121 10.610907 9.747324 29 C 9.468057 10.261421 10.221460 9.425541 8.602034 30 C 8.144007 8.995800 9.024501 8.245401 7.352393 31 C 11.762119 12.569399 12.582950 11.841182 11.030542 32 H 4.993996 5.232314 5.484341 5.383686 5.082663 33 H 4.294124 5.439492 6.345984 6.230640 5.234495 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682007 37 H 7.263317 8.452354 9.129294 8.769136 7.671560 38 H 8.978563 10.067108 10.544755 10.047113 9.003638 39 H 11.041023 12.020805 12.328430 11.742695 10.788424 40 H 9.887680 10.583953 10.403014 9.542589 8.809221 41 H 7.483444 8.268534 8.183007 7.328564 6.472436 42 H 4.064221 5.020077 5.104664 4.179105 2.923251 43 H 4.457163 5.692980 6.160357 5.490160 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216438 4.264430 2.793727 29 C 6.470386 5.546248 4.968856 3.756113 2.421038 30 C 5.104669 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596905 7.811432 9.860503 10.016236 11.359706 33 H 4.653272 5.286625 6.634081 7.234614 8.680094 34 H 3.870446 4.582420 6.217931 6.558619 7.926475 35 H 6.000602 7.046101 9.119510 8.855528 9.882836 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209232 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950941 6.187928 5.914539 4.624443 3.405366 41 H 4.472444 3.771626 4.066813 2.666870 2.148453 42 H 2.698383 3.901785 6.112922 5.920510 7.114293 43 H 2.777339 3.505469 5.240652 5.412070 6.726013 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500417 13.749540 13.964538 12.959600 11.630845 33 H 9.535342 10.886242 11.441262 10.746803 9.377300 34 H 8.927080 10.207530 10.589842 9.768858 8.424969 35 H 11.122167 12.143738 12.059167 10.931335 9.791075 36 H 6.254356 7.325166 7.312272 6.219063 4.920526 37 H 2.886674 4.220066 5.268319 5.306644 4.317282 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320600 9.469720 9.576157 8.553790 7.267138 43 H 7.738686 8.987927 9.342319 8.528646 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859945 4.163398 0.000000 34 H 11.975931 5.211639 3.837793 0.000000 35 H 13.263206 6.136679 7.332042 4.263156 0.000000 36 H 8.629115 6.780613 5.430803 4.509919 5.818789 37 H 6.600100 10.702220 7.246449 6.963592 10.042285 38 H 4.577257 12.504111 9.267392 8.838249 11.399826 39 H 2.671444 14.637276 11.605941 11.018118 13.107274 40 H 2.674208 13.299236 11.374064 10.289246 11.054636 41 H 4.595268 10.878926 8.945068 7.879070 8.937686 42 H 10.898836 4.583467 3.831371 4.534611 6.143607 43 H 10.716416 5.131480 2.763146 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611110 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541645 6.332075 4.959925 4.304430 0.000000 41 H 4.109043 4.800550 4.301304 4.958711 2.479728 42 H 2.672825 7.088572 8.495617 10.404714 8.888844 43 H 3.319244 6.071366 7.702989 9.812186 9.057408 41 42 43 41 H 0.000000 42 H 6.523314 0.000000 43 H 6.685866 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5276914523 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 458. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 765 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 458. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2457 1692. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000891 0.000000122 0.000000295 2 9 -0.000001266 -0.000001441 0.000000624 3 9 -0.000001290 -0.000000016 -0.000000504 4 8 0.000000102 0.000000004 0.000000077 5 1 0.000000030 -0.000000359 0.000000336 6 7 -0.000000956 0.000000255 -0.000000590 7 7 -0.000001057 0.000000261 -0.000000737 8 7 -0.000000933 0.000000309 -0.000000640 9 7 0.000000457 0.000000132 -0.000000053 10 7 0.000001749 0.000000435 0.000000324 11 6 -0.000001322 0.000000271 -0.000000722 12 6 -0.000000293 0.000000337 -0.000000394 13 6 -0.000000583 0.000000350 -0.000000501 14 6 -0.000000331 0.000000054 -0.000000104 15 6 -0.000000802 -0.000000474 -0.000000007 16 6 -0.000000811 -0.000000721 0.000000271 17 6 -0.000001294 -0.000001055 0.000000359 18 6 -0.000001676 -0.000001173 0.000000201 19 6 -0.000001738 -0.000000720 -0.000000144 20 6 -0.000001280 -0.000000418 -0.000000210 21 6 -0.000000191 0.000000031 -0.000000242 22 6 0.000000271 0.000000164 0.000000137 23 6 0.000001235 0.000000171 0.000000295 24 6 0.000000884 0.000000194 0.000000330 25 6 0.000001104 0.000000291 0.000000233 26 6 0.000001636 0.000000332 0.000000392 27 6 0.000001781 0.000000441 0.000000464 28 6 0.000001444 0.000000319 0.000000274 29 6 0.000000896 0.000000262 0.000000180 30 6 0.000000752 0.000000187 0.000000089 31 6 0.000001567 0.000000428 0.000000412 32 1 -0.000001679 0.000000142 -0.000000836 33 1 -0.000000092 0.000000369 -0.000000324 34 1 -0.000000543 -0.000000767 0.000000401 35 1 -0.000002024 -0.000001415 0.000000312 36 1 -0.000000477 0.000000093 -0.000000268 37 1 0.000001643 0.000000184 0.000000534 38 1 0.000001922 0.000000319 0.000000512 39 1 0.000002202 0.000000427 0.000000575 40 1 0.000000615 0.000000271 0.000000047 41 1 0.000000333 0.000000181 -0.000000016 42 1 -0.000000807 0.000000524 -0.000000770 43 1 -0.000000072 0.000000704 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002202 RMS 0.000000774 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 0.000000025 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 29 DE= -3.77D-11 DEPred=-2.86D-12 R= 1.32D+01 Trust test= 1.32D+01 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 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 --- 0.00080 0.00274 0.00359 0.00534 0.00818 Eigenvalues --- 0.01202 0.01508 0.01567 0.01701 0.01797 Eigenvalues --- 0.01822 0.01846 0.01902 0.02033 0.02072 Eigenvalues --- 0.02075 0.02118 0.02138 0.02143 0.02175 Eigenvalues --- 0.02181 0.02183 0.02209 0.02215 0.02235 Eigenvalues --- 0.02311 0.02405 0.02455 0.02504 0.02516 Eigenvalues --- 0.02556 0.03369 0.04172 0.04733 0.05159 Eigenvalues --- 0.05514 0.06354 0.06512 0.07220 0.07319 Eigenvalues --- 0.07770 0.08401 0.09453 0.12034 0.12719 Eigenvalues --- 0.15319 0.15701 0.15834 0.15921 0.15936 Eigenvalues --- 0.15995 0.16003 0.16005 0.16037 0.16116 Eigenvalues --- 0.16225 0.16484 0.18812 0.21059 0.22029 Eigenvalues --- 0.22524 0.22956 0.23220 0.23624 0.23717 Eigenvalues --- 0.23950 0.24261 0.24353 0.24805 0.24945 Eigenvalues --- 0.25077 0.25152 0.25263 0.25854 0.26225 Eigenvalues --- 0.27543 0.28522 0.32360 0.33107 0.34359 Eigenvalues --- 0.34495 0.34779 0.34961 0.35205 0.35325 Eigenvalues --- 0.35365 0.35385 0.35452 0.35548 0.35785 Eigenvalues --- 0.35845 0.35900 0.36503 0.36899 0.40065 Eigenvalues --- 0.40334 0.40804 0.41195 0.41870 0.42471 Eigenvalues --- 0.43121 0.44111 0.44738 0.45532 0.45902 Eigenvalues --- 0.46577 0.46618 0.46894 0.47123 0.48850 Eigenvalues --- 0.49388 0.51416 0.51671 0.52365 0.52422 Eigenvalues --- 0.53963 0.54418 0.55331 0.55957 0.57179 Eigenvalues --- 0.60242 0.66023 1.26887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-9.50285092D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.00031133D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 -0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83761 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 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2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76747 -0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.13685 -0.00000 0.00000 -0.00000 -0.00000 3.13685 D10 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D11 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D13 -3.10648 0.00000 0.00000 0.00000 0.00000 -3.10648 D14 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D15 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D16 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D17 -3.13563 -0.00000 0.00000 -0.00000 -0.00000 -3.13563 D18 3.10427 -0.00000 0.00000 -0.00000 -0.00000 3.10427 D19 -0.03799 0.00000 0.00000 0.00000 0.00000 -0.03799 D20 1.78241 0.00000 0.00000 0.00000 0.00000 1.78241 D21 -0.33285 0.00000 0.00000 0.00000 0.00000 -0.33284 D22 -2.41165 0.00000 0.00000 0.00000 0.00000 -2.41165 D23 -1.31094 -0.00000 0.00000 0.00000 0.00000 -1.31094 D24 2.85699 -0.00000 0.00000 0.00000 0.00000 2.85699 D25 0.77818 0.00000 0.00000 0.00000 0.00000 0.77819 D26 0.00938 -0.00000 0.00000 -0.00000 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-3.10815 0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08477 D72 -3.11468 0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 -0.00000 0.00000 -0.00000 -0.00000 -3.12866 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08501 -0.00000 0.00000 -0.00003 -0.00003 -3.08504 D80 0.05690 -0.00000 0.00000 -0.00003 -0.00003 0.05687 D81 0.06756 -0.00000 0.00000 -0.00003 -0.00003 0.06754 D82 -3.07371 -0.00000 0.00000 -0.00003 -0.00003 -3.07374 D83 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.075819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197584 5.351218 7.723075 2 9 0 -0.351443 7.412384 1.488952 3 9 0 2.969386 10.153667 4.811158 4 8 0 2.744503 5.923781 5.048025 5 1 0 1.798217 5.735782 4.992920 6 7 0 5.145898 6.096532 1.610930 7 7 0 4.904090 8.155173 2.515773 8 7 0 4.750341 7.200308 3.458160 9 7 0 1.890980 7.721231 8.747830 10 7 0 -0.116459 9.160991 15.935330 11 6 0 5.139591 7.442896 1.429933 12 6 0 4.892692 5.982997 2.900739 13 6 0 4.428730 7.546258 4.818431 14 6 0 2.933032 7.315286 5.139483 15 6 0 2.023391 8.094934 4.132476 16 6 0 1.200375 7.391780 3.247523 17 6 0 0.433760 8.101274 2.335454 18 6 0 0.406886 9.497968 2.325292 19 6 0 1.252951 10.178776 3.177280 20 6 0 2.057616 9.486811 4.038906 21 6 0 2.582350 7.838042 6.474529 22 6 0 2.215817 7.116935 7.596726 23 6 0 1.756137 5.499255 9.344248 24 6 0 1.640006 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067666 26 6 0 1.061400 6.429075 12.131475 27 6 0 0.705777 6.899093 13.385334 28 6 0 0.549585 8.275700 13.592402 29 6 0 0.753431 9.173306 12.535716 30 6 0 1.108321 8.692878 11.286401 31 6 0 0.182257 8.764378 14.884821 32 1 0 5.319709 7.913520 0.472837 33 1 0 4.804486 5.067717 3.467805 34 1 0 1.182469 6.309110 3.206036 35 1 0 -0.322593 9.997900 1.688765 36 1 0 2.599809 8.915536 6.602660 37 1 0 1.593524 4.616947 9.948376 38 1 0 1.182646 5.360136 11.993171 39 1 0 0.549752 6.207024 14.205481 40 1 0 0.632186 10.238557 12.699472 41 1 0 1.267624 9.378799 10.462044 42 1 0 4.684206 8.594215 4.960704 43 1 0 5.018560 6.927909 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043453 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439574 4.574098 0.966353 0.000000 6 N 6.826885 5.653945 5.607050 4.196447 4.772312 7 N 6.504101 5.406175 3.606363 4.006898 4.651468 8 N 5.303319 5.472747 3.704691 2.860171 3.635294 9 N 2.600210 7.603628 4.751535 4.200938 4.248525 10 N 9.343998 14.553717 11.586847 11.713156 11.624731 11 C 7.254940 5.491435 4.846726 4.597255 5.174349 12 C 5.560367 5.615803 4.974264 3.037937 3.743543 13 C 4.270031 5.826955 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018853 2.345450 3.633508 2.789473 2.479143 17 C 6.300820 1.344499 4.095220 4.176009 3.810435 18 C 7.038338 2.371536 3.629860 5.064834 4.817269 19 C 6.697902 3.616276 2.369882 4.881537 4.830534 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800371 2.877276 2.392822 2.688777 22 C 1.770325 6.631969 4.189152 2.863390 2.976874 23 C 1.686710 8.355096 6.609419 4.428839 4.357955 24 C 2.559289 8.494376 6.074201 4.894456 4.864183 25 C 3.990160 9.714681 7.077527 6.353435 6.299854 26 C 4.678321 10.780831 8.432084 7.298179 7.209891 27 C 6.056615 11.954291 9.446304 8.638191 8.542794 28 C 6.761471 12.167607 9.300131 9.129927 9.053251 29 C 6.313117 11.240666 8.095699 8.401743 8.354754 30 C 5.005045 9.988021 6.893927 7.018712 6.987723 31 C 8.185463 13.474495 10.544045 10.554461 10.470598 32 H 8.299337 5.783216 5.418792 5.614543 6.129812 33 H 4.998363 5.999744 5.571272 2.733765 3.436560 34 H 4.727754 2.553131 4.533223 2.445680 1.975045 35 H 8.022209 2.593386 4.539904 6.106567 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653032 37 H 2.419919 9.119168 7.677192 5.200577 5.084313 38 H 4.389066 10.812205 8.817691 7.140878 7.037298 39 H 6.743096 12.805279 10.473009 9.421049 9.308707 40 H 7.148502 11.603040 8.227710 9.034590 9.001420 41 H 4.958648 9.327623 5.952220 6.590138 6.592756 42 H 4.932647 6.229570 2.322684 3.301710 4.062094 43 H 3.922624 6.719988 3.883143 2.526593 3.471118 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935825 6.035554 0.000000 10 N 15.565081 14.363220 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011402 15.523674 12 C 1.319322 2.206055 1.346414 6.798545 14.321027 13 C 3.592228 2.428781 1.439948 4.680915 12.118232 14 C 4.339680 3.387379 2.478443 3.777675 11.369095 15 C 4.483510 3.303905 2.948104 4.632351 12.042541 16 C 4.463548 3.851719 3.561361 5.553274 12.878067 17 C 5.171863 4.474290 4.550283 6.586842 13.652192 18 C 5.876931 4.697257 5.042642 6.827029 13.624264 19 C 5.854333 4.226509 4.602381 6.121898 12.871635 20 C 5.189079 3.492221 3.579962 5.031799 12.097837 21 C 5.767081 4.600303 3.769001 2.378978 9.926758 22 C 6.742133 5.841304 4.853709 1.340050 8.896628 23 C 8.464716 7.974432 6.819447 2.304577 7.768996 24 C 8.872237 8.023578 7.007090 1.339337 6.856053 25 C 10.294594 9.331481 8.370363 2.436388 5.385378 26 C 11.290509 10.497972 9.456716 3.715767 4.829081 27 C 12.609336 11.719680 10.723712 4.856651 3.506385 28 C 13.016549 11.902434 11.022961 5.057337 2.591653 29 C 12.170097 10.893292 10.112864 4.213148 3.509165 30 C 10.800823 9.571880 8.762044 2.828603 4.830296 31 C 14.420517 13.253685 12.404929 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959278 16.437664 33 H 2.150117 3.232440 2.133300 6.588499 14.014627 34 H 4.277653 4.211280 3.686124 5.762599 13.109362 35 H 6.717970 5.603374 6.057388 7.740382 14.272614 36 H 6.272696 4.752947 4.177879 2.555496 9.723019 37 H 9.182676 8.872569 7.665647 3.341613 7.708177 38 H 11.137351 10.558525 9.431919 4.075383 5.628036 39 H 13.407442 12.625562 11.581730 5.820453 3.487425 40 H 12.668297 11.238211 10.563712 4.851491 3.491761 41 H 10.205710 8.824079 8.119700 2.464677 5.649777 42 H 4.203876 2.493751 2.050607 4.786077 11.992082 43 H 3.978745 3.228539 2.077084 4.578326 11.842979 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318096 3.259945 1.547105 0.000000 15 C 4.176074 3.769662 2.560710 1.565043 0.000000 16 C 4.338625 3.967132 3.593590 2.566605 1.398186 17 C 4.837176 4.968774 4.736349 3.837539 2.399219 18 C 5.236743 5.727881 5.118608 4.366369 2.801340 19 C 5.064013 5.561363 4.439494 3.856486 2.418341 20 C 4.525803 4.648634 3.161579 2.587110 1.395438 21 C 5.669530 4.642289 2.497381 1.476007 2.421495 22 C 6.832572 5.523022 3.577740 2.567447 3.604794 23 C 8.823938 7.182673 5.640566 4.728964 5.828511 24 C 9.024813 7.610194 5.689057 4.789557 5.745716 25 C 10.388014 9.035299 7.007982 6.158270 7.019675 26 C 11.497064 10.004213 8.128199 7.292210 8.227059 27 C 12.762681 11.326792 9.363280 8.551487 9.422394 28 C 13.026411 11.765659 9.620936 8.834877 9.575749 29 C 12.065286 10.961037 8.701241 7.931403 8.566803 30 C 10.722106 9.590842 7.360332 6.558348 7.236956 31 C 14.399843 13.173553 10.993114 10.229283 10.929357 32 H 1.081648 3.131129 4.451170 5.275575 4.928649 33 H 3.147490 1.080315 2.847551 3.368741 4.164171 34 H 4.483171 3.737019 3.829956 2.795546 2.180507 35 H 6.035767 6.692349 6.195194 5.450042 3.885440 36 H 5.947795 5.249887 2.898852 2.193792 2.665981 37 H 9.650101 7.900620 6.552526 5.674572 6.790131 38 H 11.470715 9.839956 8.172704 7.338904 8.365196 39 H 13.631164 12.112330 10.244839 9.439311 10.353804 40 H 12.455318 11.501169 9.152761 8.425725 8.940022 41 H 10.015932 9.046875 6.723182 5.946539 6.502532 42 H 3.741558 3.332475 1.087991 2.175829 2.831109 43 H 4.104067 2.768324 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970329 4.256547 2.987648 22 C 4.474620 5.641421 6.060492 5.462004 4.277782 23 C 6.407852 7.592257 8.189990 7.757745 6.643654 24 C 6.517463 7.594281 7.959657 7.360597 6.286517 25 C 7.820767 8.806676 9.051009 8.393177 7.398451 26 C 8.937042 9.957520 10.296005 9.709509 8.708149 27 C 10.161819 11.118411 11.365211 10.735925 9.791806 28 C 10.402950 11.258895 11.334111 10.610899 9.747319 29 C 9.468058 10.261422 10.221460 9.425540 8.602032 30 C 8.144009 8.995803 9.024503 8.245402 7.352392 31 C 11.762112 12.569390 12.582940 11.841175 11.030537 32 H 4.993997 5.232312 5.484331 5.383672 5.082651 33 H 4.294113 5.439478 6.345971 6.230628 5.234486 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891405 2.682007 37 H 7.263312 8.452347 9.129288 8.769132 7.671557 38 H 8.978544 10.067083 10.544731 10.047097 9.003630 39 H 11.041006 12.020781 12.328407 11.742680 10.788415 40 H 9.887686 10.583961 10.403022 9.542592 8.809221 41 H 7.483454 8.268547 8.183020 7.328572 6.472438 42 H 4.064224 5.020081 5.104667 4.179108 2.923253 43 H 4.457162 5.692979 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596903 7.811433 9.860510 10.016239 11.359707 33 H 4.653275 5.286633 6.634097 7.234627 8.680108 34 H 3.870445 4.582417 6.217926 6.558614 7.926469 35 H 6.000601 7.046097 9.119503 8.855520 9.882827 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652971 3.404579 40 H 6.950938 6.187926 5.914540 4.624443 3.405366 41 H 4.472440 3.771624 4.066814 2.666870 2.148453 42 H 2.698381 3.901783 6.112922 5.920510 7.114292 43 H 2.777342 3.505476 5.240661 5.412079 6.726023 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500425 13.749545 13.964535 12.959591 11.630836 33 H 9.535365 10.886263 11.441276 10.746810 9.377306 34 H 8.927066 10.207518 10.589836 9.768860 8.424971 35 H 11.122146 12.143717 12.059156 10.931336 9.791078 36 H 6.254358 7.325167 7.312271 6.219060 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320608 9.469726 9.576155 8.553779 7.267126 43 H 7.738707 8.987946 9.342329 8.528645 7.203491 31 32 33 34 35 31 C 0.000000 32 H 15.323924 0.000000 33 H 12.859959 4.163398 0.000000 34 H 11.975925 5.211647 3.837784 0.000000 35 H 13.263195 6.136668 7.332028 4.263156 0.000000 36 H 8.629113 6.780606 5.430803 4.509918 5.818789 37 H 6.600102 10.702228 7.246467 6.963586 10.042278 38 H 4.577257 12.504126 9.267422 8.838229 11.399797 39 H 2.671444 14.637286 11.605968 11.018101 13.107246 40 H 2.674208 13.299221 11.374065 10.289252 11.054646 41 H 4.595268 10.878911 8.945066 7.879080 8.937701 42 H 10.898834 4.583466 3.831371 4.534614 6.143610 43 H 10.716426 5.131480 2.763148 4.512170 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611114 2.214122 0.000000 39 H 8.327165 4.662698 2.451956 0.000000 40 H 6.541640 6.332078 4.959925 4.304430 0.000000 41 H 4.109037 4.800552 4.301304 4.958711 2.479728 42 H 2.672821 7.088572 8.495633 10.404725 8.888828 43 H 3.319247 6.071375 7.703020 9.812211 9.057400 41 42 43 41 H 0.000000 42 H 6.523293 0.000000 43 H 6.685854 1.782961 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168472 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5279170406 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.00D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2351 1843. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3072 2926. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 3 cycles NFock= 3 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 0.000000923 0.000000156 0.000000095 2 9 -0.000001281 -0.000001436 0.000000621 3 9 -0.000001418 -0.000000163 -0.000000659 4 8 0.000000137 -0.000000062 -0.000000015 5 1 0.000000042 -0.000000330 0.000000337 6 7 -0.000000590 0.000000240 -0.000000453 7 7 -0.000001438 0.000000347 -0.000000870 8 7 -0.000000417 0.000000238 -0.000000562 9 7 0.000000455 0.000000299 -0.000000115 10 7 0.000001739 0.000000452 0.000000372 11 6 -0.000001323 0.000000232 -0.000000660 12 6 -0.000000870 0.000000293 -0.000000594 13 6 -0.000000568 0.000000454 -0.000000440 14 6 -0.000000321 0.000000026 -0.000000114 15 6 -0.000000868 -0.000000208 -0.000000064 16 6 -0.000000827 -0.000000750 0.000000282 17 6 -0.000001242 -0.000001000 0.000000371 18 6 -0.000001503 -0.000000837 0.000000327 19 6 -0.000001694 -0.000001510 -0.000000064 20 6 -0.000001320 -0.000000035 -0.000000226 21 6 -0.000000146 0.000000084 -0.000000305 22 6 0.000000314 0.000000111 0.000000051 23 6 0.000001211 0.000000117 0.000000443 24 6 0.000000828 0.000000124 0.000000516 25 6 0.000001104 0.000000316 0.000000257 26 6 0.000001632 0.000000324 0.000000430 27 6 0.000001796 0.000000509 0.000000478 28 6 0.000001440 0.000000362 0.000000285 29 6 0.000000860 0.000000216 0.000000244 30 6 0.000000736 0.000000207 0.000000114 31 6 0.000001597 0.000000380 0.000000284 32 1 -0.000001660 0.000000136 -0.000000819 33 1 -0.000000098 0.000000374 -0.000000312 34 1 -0.000000540 -0.000000787 0.000000400 35 1 -0.000002035 -0.000001452 0.000000324 36 1 -0.000000481 0.000000101 -0.000000251 37 1 0.000001625 0.000000092 0.000000606 38 1 0.000001954 0.000000286 0.000000493 39 1 0.000002224 0.000000420 0.000000581 40 1 0.000000599 0.000000252 0.000000032 41 1 0.000000317 0.000000191 -0.000000054 42 1 -0.000000776 0.000000547 -0.000000777 43 1 -0.000000117 0.000000684 -0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002224 RMS 0.000000782 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 0.000000072 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 30 DE= 3.77D-11 DEPred=-3.08D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 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 --- 0.00073 0.00259 0.00354 0.00572 0.00790 Eigenvalues --- 0.01205 0.01508 0.01563 0.01703 0.01796 Eigenvalues --- 0.01822 0.01867 0.01951 0.02034 0.02071 Eigenvalues --- 0.02075 0.02098 0.02138 0.02144 0.02167 Eigenvalues --- 0.02180 0.02183 0.02210 0.02217 0.02228 Eigenvalues --- 0.02308 0.02404 0.02460 0.02504 0.02526 Eigenvalues --- 0.02568 0.03466 0.04207 0.04730 0.05172 Eigenvalues --- 0.05512 0.06339 0.06526 0.07109 0.07341 Eigenvalues --- 0.07762 0.08395 0.09456 0.12018 0.12697 Eigenvalues --- 0.15224 0.15697 0.15853 0.15914 0.15961 Eigenvalues --- 0.15994 0.16003 0.16005 0.16041 0.16104 Eigenvalues --- 0.16226 0.16513 0.18879 0.21100 0.22024 Eigenvalues --- 0.22531 0.22919 0.23138 0.23658 0.23784 Eigenvalues --- 0.23951 0.24234 0.24375 0.24856 0.25003 Eigenvalues --- 0.25077 0.25187 0.25291 0.25852 0.26192 Eigenvalues --- 0.27605 0.28523 0.32223 0.33129 0.34296 Eigenvalues --- 0.34427 0.34808 0.34960 0.35211 0.35330 Eigenvalues --- 0.35366 0.35385 0.35454 0.35549 0.35775 Eigenvalues --- 0.35864 0.35905 0.36574 0.36987 0.40078 Eigenvalues --- 0.40333 0.40822 0.41185 0.41871 0.42481 Eigenvalues --- 0.43220 0.44170 0.44985 0.45498 0.45886 Eigenvalues --- 0.46567 0.46647 0.46944 0.47500 0.48669 Eigenvalues --- 0.49702 0.51420 0.51661 0.52396 0.52613 Eigenvalues --- 0.53760 0.54396 0.55944 0.56078 0.57209 Eigenvalues --- 0.60258 0.65978 1.26909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.42108887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.22182 0.77818 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 -0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 0.00000 2.65921 R7 2.56718 0.00000 -0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 -0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 -0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 -0.00000 0.00000 0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 0.00000 2.53233 R14 2.53098 0.00000 -0.00000 0.00000 0.00000 2.53098 R15 2.19575 0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 -0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 0.00000 2.05601 R20 2.06531 0.00000 -0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 -0.00000 0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 -0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 0.00000 2.04773 R27 2.63993 -0.00000 -0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 -0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 -0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 -0.00000 0.00000 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D95 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D97 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 -0.00000 0.00000 -0.00010 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 0.000015 0.000004 NO Predicted change in Energy=-9.780467D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197577 5.351219 7.723073 2 9 0 -0.351439 7.412397 1.488945 3 9 0 2.969391 10.153668 4.811160 4 8 0 2.744495 5.923782 5.048023 5 1 0 1.798209 5.735787 4.992918 6 7 0 5.145899 6.096522 1.610935 7 7 0 4.904093 8.155165 2.515775 8 7 0 4.750340 7.200302 3.458163 9 7 0 1.890977 7.721232 8.747829 10 7 0 -0.116455 9.160988 15.935332 11 6 0 5.139595 7.442886 1.429936 12 6 0 4.892689 5.982989 2.900743 13 6 0 4.428727 7.546254 4.818433 14 6 0 2.933028 7.315287 5.139482 15 6 0 2.023391 8.094938 4.132474 16 6 0 1.200375 7.391787 3.247519 17 6 0 0.433764 8.101283 2.335449 18 6 0 0.406893 9.497978 2.325288 19 6 0 1.252958 10.178782 3.177278 20 6 0 2.057621 9.486815 4.038906 21 6 0 2.582347 7.838043 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756132 5.499255 9.344246 24 6 0 1.640004 6.842447 9.726896 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061426 6.429076 12.131481 27 6 0 0.705805 6.899093 13.385341 28 6 0 0.549587 8.275698 13.592404 29 6 0 0.753406 9.173303 12.535711 30 6 0 1.108296 8.692876 11.286396 31 6 0 0.182261 8.764375 14.884823 32 1 0 5.319716 7.913508 0.472840 33 1 0 4.804480 5.067711 3.467811 34 1 0 1.182467 6.309117 3.206031 35 1 0 -0.322583 9.997912 1.688760 36 1 0 2.599807 8.915537 6.602659 37 1 0 1.593517 4.616947 9.948375 38 1 0 1.182694 5.360139 11.993182 39 1 0 0.549800 6.207025 14.205493 40 1 0 0.632143 10.238553 12.699464 41 1 0 1.267579 9.378796 10.462035 42 1 0 4.684206 8.594211 4.960705 43 1 0 5.018554 6.927905 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043457 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826881 5.653948 5.607054 4.196445 4.772312 7 N 6.504098 5.406172 3.606366 4.006896 4.651467 8 N 5.303316 5.472747 3.704693 2.860170 3.635293 9 N 2.600210 7.603632 4.751535 4.200939 4.248525 10 N 9.343997 14.553725 11.586849 11.713156 11.624731 11 C 7.254937 5.491435 4.846731 4.597253 5.174349 12 C 5.560362 5.615804 4.974267 3.037936 3.743543 13 C 4.270028 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479144 17 C 6.300824 1.344499 4.095220 4.176009 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817269 19 C 6.697904 3.616276 2.369882 4.881536 4.830533 20 C 5.540382 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800372 2.877276 2.392822 2.688777 22 C 1.770325 6.631972 4.189152 2.863390 2.976874 23 C 1.686710 8.355102 6.609420 4.428839 4.357956 24 C 2.559289 8.494383 6.074201 4.894456 4.864183 25 C 3.990160 9.714688 7.077528 6.353435 6.299855 26 C 4.678320 10.780849 8.432083 7.298179 7.209895 27 C 6.056614 11.954308 9.446304 8.638191 8.542798 28 C 6.761471 12.167615 9.300132 9.129927 9.053251 29 C 6.313117 11.240664 8.095702 8.401743 8.354751 30 C 5.005045 9.988018 6.893930 7.018712 6.987719 31 C 8.185463 13.474503 10.544047 10.554461 10.470598 32 H 8.299335 5.783215 5.418798 5.614542 6.129812 33 H 4.998357 5.999746 5.571274 2.733764 3.436560 34 H 4.727757 2.553131 4.533223 2.445680 1.975046 35 H 8.022213 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119175 7.677192 5.200578 5.084315 38 H 4.389066 10.812230 8.817689 7.140878 7.037305 39 H 6.743096 12.805302 10.473009 9.421049 9.308713 40 H 7.148502 11.603031 8.227714 9.034590 9.001414 41 H 4.958647 9.327609 5.952225 6.590138 6.592748 42 H 4.932646 6.229568 2.322684 3.301710 4.062094 43 H 3.922620 6.719988 3.883143 2.526594 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010584 6.935825 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011402 15.523674 12 C 1.319322 2.206055 1.346414 6.798543 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387378 2.478443 3.777676 11.369096 15 C 4.483512 3.303905 2.948105 4.632353 12.042544 16 C 4.463550 3.851717 3.561361 5.553277 12.878071 17 C 5.171866 4.474289 4.550284 6.586845 13.652199 18 C 5.876936 4.697258 5.042643 6.827032 13.624272 19 C 5.854338 4.226512 4.602383 6.121900 12.871641 20 C 5.189084 3.492223 3.579964 5.031800 12.097840 21 C 5.767081 4.600304 3.769001 2.378978 9.926759 22 C 6.742131 5.841303 4.853707 1.340050 8.896628 23 C 8.464712 7.974430 6.819444 2.304578 7.768995 24 C 8.872234 8.023577 7.007087 1.339337 6.856052 25 C 10.294591 9.331480 8.370361 2.436388 5.385378 26 C 11.290501 10.497966 9.456708 3.715767 4.829081 27 C 12.609329 11.719676 10.723705 4.856651 3.506385 28 C 13.016546 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893297 10.112868 4.213149 3.509164 30 C 10.800825 9.571886 8.762048 2.828604 4.830296 31 C 14.420515 13.253686 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959279 16.437665 33 H 2.150117 3.232440 2.133300 6.588495 14.014621 34 H 4.277654 4.211277 3.686123 5.762602 13.109366 35 H 6.717976 5.603375 6.057389 7.740386 14.272622 36 H 6.272698 4.752949 4.177880 2.555496 9.723020 37 H 9.182671 8.872567 7.665644 3.341613 7.708175 38 H 11.137338 10.558514 9.431906 4.075382 5.628036 39 H 13.407432 12.625555 11.581720 5.820453 3.487425 40 H 12.668302 11.238220 10.563719 4.851493 3.491760 41 H 10.205717 8.824090 8.119709 2.464679 5.649777 42 H 4.203876 2.493751 2.050607 4.786077 11.992082 43 H 3.978745 3.228539 2.077083 4.578322 11.842975 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318096 3.259945 1.547105 0.000000 15 C 4.176076 3.769663 2.560710 1.565043 0.000000 16 C 4.338626 3.967133 3.593590 2.566605 1.398186 17 C 4.837177 4.968776 4.736348 3.837539 2.399219 18 C 5.236747 5.727884 5.118608 4.366369 2.801340 19 C 5.064018 5.561366 4.439493 3.856486 2.418341 20 C 4.525807 4.648637 3.161580 2.587110 1.395438 21 C 5.669530 4.642288 2.497381 1.476007 2.421496 22 C 6.832571 5.523020 3.577739 2.567447 3.604795 23 C 8.823935 7.182668 5.640564 4.728964 5.828513 24 C 9.024811 7.610190 5.689054 4.789557 5.745718 25 C 10.388013 9.035295 7.007980 6.158270 7.019677 26 C 11.497058 10.004204 8.128191 7.292210 8.227064 27 C 12.762676 11.326784 9.363273 8.551487 9.422400 28 C 13.026410 11.765655 9.620935 8.834877 9.575752 29 C 12.065290 10.961039 8.701245 7.931405 8.566803 30 C 10.722110 9.590844 7.360336 6.558349 7.236955 31 C 14.399843 13.173550 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275576 4.928651 33 H 3.147490 1.080315 2.847551 3.368741 4.164173 34 H 4.483170 3.737019 3.829955 2.795546 2.180507 35 H 6.035771 6.692352 6.195194 5.450042 3.885440 36 H 5.947797 5.249888 2.898853 2.193792 2.665980 37 H 9.650098 7.900615 6.552523 5.674573 6.790133 38 H 11.470705 9.839941 8.172690 7.338901 8.365203 39 H 13.631157 12.112318 10.244829 9.439310 10.353811 40 H 12.455325 11.501174 9.152769 8.425727 8.940020 41 H 10.015940 9.046881 6.723192 5.946542 6.502529 42 H 3.741558 3.332475 1.087991 2.175829 2.831108 43 H 4.104067 2.768324 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788376 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970329 4.256547 2.987648 22 C 4.474623 5.641423 6.060495 5.462005 4.277783 23 C 6.407857 7.592262 8.189994 7.757748 6.643656 24 C 6.517467 7.594286 7.959662 7.360600 6.286519 25 C 7.820771 8.806681 9.051015 8.393181 7.398453 26 C 8.937053 9.957534 10.296019 9.709518 8.708154 27 C 10.161829 11.118425 11.365224 10.735934 9.791811 28 C 10.402954 11.258901 11.334118 10.610904 9.747322 29 C 9.468057 10.261420 10.221459 9.425540 8.602033 30 C 8.144007 8.995800 9.024500 8.245400 7.352392 31 C 11.762117 12.569397 12.582947 11.841180 11.030540 32 H 4.993997 5.232313 5.484335 5.383677 5.082656 33 H 4.294115 5.439481 6.345974 6.230631 5.234488 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263316 8.452352 9.129293 8.769135 7.671560 38 H 8.978559 10.067103 10.544750 10.047110 9.003636 39 H 11.041019 12.020800 12.328425 11.742692 10.788422 40 H 9.887680 10.583954 10.403015 9.542589 8.809220 41 H 7.483446 8.268536 8.183009 7.328565 6.472435 42 H 4.064223 5.020079 5.104666 4.179107 2.923252 43 H 4.457162 5.692979 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596904 7.811433 9.860507 10.016238 11.359707 33 H 4.653274 5.286630 6.634090 7.234622 8.680102 34 H 3.870445 4.582419 6.217930 6.558618 7.926473 35 H 6.000602 7.046100 9.119509 8.855526 9.882834 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112921 5.920509 7.114291 43 H 2.777341 3.505473 5.240656 5.412074 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500420 13.749542 13.964536 12.959596 11.630841 33 H 9.535353 10.886253 11.441271 10.746809 9.377306 34 H 8.927077 10.207528 10.589840 9.768858 8.424969 35 H 11.122162 12.143733 12.059163 10.931334 9.791074 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268320 5.306644 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320600 9.469720 9.576155 8.553786 7.267134 43 H 7.738693 8.987933 9.342324 8.528648 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323925 0.000000 33 H 12.859954 4.163398 0.000000 34 H 11.975929 5.211645 3.837785 0.000000 35 H 13.263203 6.136672 7.332031 4.263156 0.000000 36 H 8.629114 6.780609 5.430803 4.509918 5.818789 37 H 6.600100 10.702226 7.246460 6.963591 10.042283 38 H 4.577257 12.504116 9.267405 8.838245 11.399820 39 H 2.671444 14.637280 11.605954 11.018115 13.107268 40 H 2.674208 13.299230 11.374068 10.289246 11.054637 41 H 4.595268 10.878920 8.945071 7.879071 8.937688 42 H 10.898834 4.583466 3.831371 4.534613 6.143609 43 H 10.716421 5.131480 2.763148 4.512170 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662698 2.451957 0.000000 40 H 6.541643 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495619 10.404714 8.888839 43 H 3.319246 6.071370 7.702998 9.812193 9.057409 41 42 43 41 H 0.000000 42 H 6.523308 0.000000 43 H 6.685866 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168472 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277872201 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000021 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2495. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2697 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2495. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2900 229. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000867 0.000000091 0.000000321 2 9 -0.000001267 -0.000001444 0.000000639 3 9 -0.000001283 -0.000000014 -0.000000516 4 8 0.000000108 -0.000000055 0.000000019 5 1 0.000000047 -0.000000346 0.000000328 6 7 -0.000000742 0.000000213 -0.000000546 7 7 -0.000001308 0.000000281 -0.000000749 8 7 -0.000000622 0.000000310 -0.000000602 9 7 0.000000397 0.000000081 0.000000097 10 7 0.000001741 0.000000440 0.000000339 11 6 -0.000001313 0.000000237 -0.000000673 12 6 -0.000000658 0.000000352 -0.000000481 13 6 -0.000000503 0.000000426 -0.000000531 14 6 -0.000000306 -0.000000023 -0.000000175 15 6 -0.000000779 -0.000000472 0.000000043 16 6 -0.000000863 -0.000000757 0.000000217 17 6 -0.000001283 -0.000001101 0.000000365 18 6 -0.000001710 -0.000001202 0.000000167 19 6 -0.000001719 -0.000000609 -0.000000120 20 6 -0.000001261 -0.000000390 -0.000000180 21 6 -0.000000193 0.000000076 -0.000000151 22 6 0.000000291 0.000000123 0.000000134 23 6 0.000001238 0.000000235 0.000000338 24 6 0.000000916 0.000000196 0.000000208 25 6 0.000001111 0.000000240 0.000000219 26 6 0.000001639 0.000000347 0.000000366 27 6 0.000001795 0.000000346 0.000000418 28 6 0.000001443 0.000000333 0.000000261 29 6 0.000000911 0.000000300 0.000000125 30 6 0.000000750 0.000000182 0.000000097 31 6 0.000001564 0.000000445 0.000000451 32 1 -0.000001670 0.000000142 -0.000000827 33 1 -0.000000090 0.000000357 -0.000000324 34 1 -0.000000527 -0.000000776 0.000000405 35 1 -0.000002027 -0.000001404 0.000000302 36 1 -0.000000480 0.000000115 -0.000000269 37 1 0.000001656 0.000000248 0.000000487 38 1 0.000001904 0.000000353 0.000000520 39 1 0.000002186 0.000000426 0.000000582 40 1 0.000000627 0.000000277 0.000000056 41 1 0.000000344 0.000000178 0.000000004 42 1 -0.000000794 0.000000542 -0.000000761 43 1 -0.000000134 0.000000700 -0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002186 RMS 0.000000773 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 0.000000029 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 DE= -1.86D-11 DEPred=-9.78D-12 R= 1.91D+00 Trust test= 1.91D+00 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00275 0.00359 0.00522 0.00745 Eigenvalues --- 0.01178 0.01513 0.01565 0.01702 0.01792 Eigenvalues --- 0.01798 0.01828 0.01910 0.02035 0.02071 Eigenvalues --- 0.02075 0.02111 0.02138 0.02143 0.02177 Eigenvalues --- 0.02181 0.02190 0.02210 0.02216 0.02264 Eigenvalues --- 0.02320 0.02406 0.02457 0.02501 0.02522 Eigenvalues --- 0.02551 0.03418 0.04223 0.04743 0.05168 Eigenvalues --- 0.05513 0.06318 0.06521 0.07213 0.07367 Eigenvalues --- 0.07741 0.08398 0.09414 0.12073 0.12708 Eigenvalues --- 0.15236 0.15701 0.15818 0.15914 0.15943 Eigenvalues --- 0.15996 0.16003 0.16005 0.16038 0.16102 Eigenvalues --- 0.16237 0.16495 0.18824 0.21015 0.22026 Eigenvalues --- 0.22536 0.22969 0.23176 0.23593 0.23687 Eigenvalues --- 0.23938 0.24242 0.24390 0.24794 0.24949 Eigenvalues --- 0.25070 0.25152 0.25316 0.25852 0.26216 Eigenvalues --- 0.27448 0.28469 0.32284 0.33137 0.34378 Eigenvalues --- 0.34477 0.34778 0.34959 0.35207 0.35328 Eigenvalues --- 0.35361 0.35383 0.35450 0.35551 0.35810 Eigenvalues --- 0.35842 0.35910 0.36442 0.36872 0.40102 Eigenvalues --- 0.40248 0.40532 0.41221 0.41873 0.42472 Eigenvalues --- 0.43176 0.44232 0.44725 0.45544 0.45907 Eigenvalues --- 0.46475 0.46616 0.46876 0.47226 0.48792 Eigenvalues --- 0.49298 0.51218 0.51597 0.52277 0.52440 Eigenvalues --- 0.53755 0.54398 0.55235 0.56078 0.57165 Eigenvalues --- 0.60185 0.65833 1.26901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.50627223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54262 0.45738 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 3.34543 0.00000 -0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 -0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 -0.00000 0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 -0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 -0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 -0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 -0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 0.00000 2.54435 R12 2.72111 0.00000 -0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 -0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 -0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 0.00000 -0.00000 0.00000 -0.00000 2.04402 R17 2.04150 0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 -0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 -0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 -0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 0.00000 -0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 -0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 -0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 -0.00000 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0.00000 0.07656 D59 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 -0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 -0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 -0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 -0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 -0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08477 D72 -3.11468 -0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 -0.00000 0.00000 0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 -0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 0.00000 0.00000 -0.00000 0.00000 3.13654 D77 -3.12866 -0.00000 -0.00000 -0.00000 -0.00000 -3.12866 D78 0.00250 -0.00000 -0.00000 -0.00000 -0.00000 0.00250 D79 -3.08501 -0.00000 -0.00001 -0.00000 -0.00001 -3.08503 D80 0.05689 -0.00000 -0.00001 -0.00000 -0.00001 0.05688 D81 0.06756 -0.00000 -0.00001 -0.00000 -0.00001 0.06755 D82 -3.07372 -0.00000 -0.00001 -0.00000 -0.00001 -3.07373 D83 -3.13882 0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 -0.00000 -0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 -0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 -0.00000 -0.00000 -0.00000 -3.13413 D87 3.13911 0.00000 0.00000 -0.00000 0.00000 3.13911 D88 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D90 3.14055 -0.00000 0.00000 -0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 -0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D96 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D104 3.14079 0.00000 -0.00000 0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 -0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.416274D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197583 5.351221 7.723072 2 9 0 -0.351443 7.412394 1.488949 3 9 0 2.969386 10.153672 4.811158 4 8 0 2.744500 5.923785 5.048022 5 1 0 1.798214 5.735788 4.992918 6 7 0 5.145904 6.096515 1.610940 7 7 0 4.904092 8.155162 2.515770 8 7 0 4.750341 7.200303 3.458162 9 7 0 1.890978 7.721233 8.747829 10 7 0 -0.116457 9.160985 15.935332 11 6 0 5.139597 7.442879 1.429934 12 6 0 4.892691 5.982988 2.900748 13 6 0 4.428728 7.546261 4.818430 14 6 0 2.933029 7.315291 5.139481 15 6 0 2.023390 8.094940 4.132475 16 6 0 1.200374 7.391787 3.247521 17 6 0 0.433760 8.101282 2.335452 18 6 0 0.406887 9.497976 2.325290 19 6 0 1.252951 10.178782 3.177280 20 6 0 2.057616 9.486817 4.038906 21 6 0 2.582348 7.838045 6.474527 22 6 0 2.215815 7.116938 7.596724 23 6 0 1.756137 5.499256 9.344245 24 6 0 1.640006 6.842447 9.726896 25 6 0 1.265421 7.317471 11.067666 26 6 0 1.061415 6.429074 12.131477 27 6 0 0.705793 6.899091 13.385337 28 6 0 0.549586 8.275696 13.592403 29 6 0 0.753417 9.173303 12.535713 30 6 0 1.108307 8.692876 11.286398 31 6 0 0.182259 8.764373 14.884822 32 1 0 5.319719 7.913497 0.472836 33 1 0 4.804483 5.067712 3.467819 34 1 0 1.182467 6.309117 3.206033 35 1 0 -0.322593 9.997909 1.688765 36 1 0 2.599807 8.915539 6.602659 37 1 0 1.593524 4.616947 9.948374 38 1 0 1.182674 5.360137 11.993175 39 1 0 0.549779 6.207022 14.205487 40 1 0 0.632161 10.238553 12.699468 41 1 0 1.267598 9.378797 10.462039 42 1 0 4.684203 8.594220 4.960697 43 1 0 5.018557 6.927917 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043455 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439575 4.574099 0.966353 0.000000 6 N 6.826875 5.653958 5.607062 4.196441 4.772309 7 N 6.504097 5.406173 3.606374 4.006892 4.651464 8 N 5.303314 5.472749 3.704698 2.860166 3.635291 9 N 2.600210 7.603629 4.751536 4.200939 4.248524 10 N 9.343998 14.553720 11.586849 11.713157 11.624731 11 C 7.254934 5.491442 4.846740 4.597249 5.174346 12 C 5.560355 5.615810 4.974271 3.037930 3.743538 13 C 4.270030 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950414 15 C 4.522248 3.618553 2.365142 2.464171 2.521243 16 C 5.018854 2.345450 3.633507 2.789473 2.479144 17 C 6.300822 1.344499 4.095220 4.176008 3.810436 18 C 7.038339 2.371536 3.629860 5.064834 4.817269 19 C 6.697903 3.616275 2.369882 4.881536 4.830533 20 C 5.540381 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800371 2.877277 2.392823 2.688776 22 C 1.770325 6.631970 4.189153 2.863390 2.976873 23 C 1.686710 8.355099 6.609420 4.428840 4.357955 24 C 2.559289 8.494379 6.074202 4.894456 4.864183 25 C 3.990160 9.714684 7.077529 6.353436 6.299854 26 C 4.678321 10.780840 8.432084 7.298180 7.209893 27 C 6.056615 11.954299 9.446305 8.638192 8.542795 28 C 6.761471 12.167611 9.300133 9.129927 9.053251 29 C 6.313117 11.240664 8.095702 8.401744 8.354752 30 C 5.005045 9.988019 6.893930 7.018712 6.987720 31 C 8.185463 13.474499 10.544047 10.554461 10.470598 32 H 8.299332 5.783223 5.418809 5.614538 6.129809 33 H 4.998348 5.999752 5.571276 2.733758 3.436554 34 H 4.727754 2.553131 4.533223 2.445680 1.975046 35 H 8.022211 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208854 3.374674 3.653031 37 H 2.419920 9.119171 7.677193 5.200578 5.084314 38 H 4.389066 10.812218 8.817691 7.140879 7.037301 39 H 6.743096 12.805290 10.473010 9.421049 9.308710 40 H 7.148502 11.603034 8.227713 9.034590 9.001416 41 H 4.958647 9.327615 5.952224 6.590138 6.592750 42 H 4.932650 6.229565 2.322681 3.301711 4.062094 43 H 3.922622 6.719990 3.883140 2.526596 3.471121 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010583 6.935828 6.035553 0.000000 10 N 15.565077 14.363225 13.535500 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798539 14.321020 13 C 3.592228 2.428781 1.439948 4.680915 12.118231 14 C 4.339681 3.387379 2.478443 3.777676 11.369096 15 C 4.483518 3.303908 2.948108 4.632352 12.042542 16 C 4.463557 3.851718 3.561363 5.553275 12.878069 17 C 5.171876 4.474291 4.550287 6.586843 13.652195 18 C 5.876948 4.697264 5.042648 6.827030 13.624268 19 C 5.854349 4.226519 4.602387 6.121899 12.871638 20 C 5.189093 3.492230 3.579969 5.031800 12.097839 21 C 5.767082 4.600307 3.769001 2.378978 9.926759 22 C 6.742129 5.841305 4.853707 1.340050 8.896628 23 C 8.464707 7.974431 6.819443 2.304578 7.768995 24 C 8.872231 8.023579 7.007087 1.339337 6.856053 25 C 10.294589 9.331484 8.370361 2.436388 5.385378 26 C 11.290499 10.497970 9.456710 3.715767 4.829081 27 C 12.609327 11.719681 10.723707 4.856651 3.506385 28 C 13.016544 11.902439 11.022960 5.057337 2.591653 29 C 12.170096 10.893300 10.112867 4.213149 3.509165 30 C 10.800823 9.571888 8.762047 2.828603 4.830296 31 C 14.420513 13.253690 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437670 33 H 2.150117 3.232440 2.133300 6.588489 14.014614 34 H 4.277658 4.211275 3.686124 5.762600 13.109363 35 H 6.717990 5.603381 6.057394 7.740383 14.272617 36 H 6.272701 4.752954 4.177882 2.555496 9.723019 37 H 9.182664 8.872566 7.665642 3.341613 7.708176 38 H 11.137336 10.558520 9.431909 4.075382 5.628036 39 H 13.407430 12.625560 11.581723 5.820453 3.487425 40 H 12.668300 11.238222 10.563717 4.851492 3.491760 41 H 10.205714 8.824090 8.119706 2.464678 5.649777 42 H 4.203876 2.493751 2.050607 4.786082 11.992087 43 H 3.978745 3.228539 2.077084 4.578321 11.842973 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318097 3.259944 1.547105 0.000000 15 C 4.176082 3.769666 2.560710 1.565043 0.000000 16 C 4.338630 3.967137 3.593590 2.566605 1.398186 17 C 4.837185 4.968782 4.736348 3.837540 2.399219 18 C 5.236758 5.727891 5.118608 4.366369 2.801340 19 C 5.064030 5.561373 4.439493 3.856485 2.418340 20 C 4.525817 4.648642 3.161579 2.587110 1.395438 21 C 5.669532 4.642286 2.497381 1.476007 2.421495 22 C 6.832572 5.523016 3.577740 2.567447 3.604794 23 C 8.823933 7.182662 5.640565 4.728964 5.828512 24 C 9.024812 7.610186 5.689056 4.789558 5.745717 25 C 10.388014 9.035291 7.007981 6.158271 7.019676 26 C 11.497060 10.004201 8.128195 7.292210 8.227062 27 C 12.762679 11.326781 9.363277 8.551487 9.422397 28 C 13.026412 11.765651 9.620936 8.834878 9.575751 29 C 12.065292 10.961034 8.701243 7.931404 8.566803 30 C 10.722111 9.590838 7.360335 6.558349 7.236955 31 C 14.399846 13.173546 10.993113 10.229284 10.929359 32 H 1.081648 3.131129 4.451170 5.275577 4.928657 33 H 3.147490 1.080315 2.847551 3.368739 4.164175 34 H 4.483171 3.737021 3.829955 2.795546 2.180507 35 H 6.035784 6.692360 6.195194 5.450042 3.885440 36 H 5.947802 5.249888 2.898853 2.193792 2.665980 37 H 9.650095 7.900608 6.552524 5.674573 6.790132 38 H 11.470707 9.839939 8.172697 7.338903 8.365200 39 H 13.631159 12.112316 10.244834 9.439311 10.353807 40 H 12.455327 11.501168 9.152766 8.425726 8.940021 41 H 10.015941 9.046875 6.723188 5.946540 6.502530 42 H 3.741558 3.332475 1.087991 2.175829 2.831106 43 H 4.104066 2.768325 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788376 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970329 4.256546 2.987648 22 C 4.474621 5.641422 6.060493 5.462004 4.277783 23 C 6.407855 7.592260 8.189992 7.757746 6.643656 24 C 6.517465 7.594283 7.959659 7.360598 6.286519 25 C 7.820769 8.806678 9.051011 8.393179 7.398452 26 C 8.937047 9.957527 10.296012 9.709513 8.708152 27 C 10.161824 11.118418 11.365217 10.735929 9.791809 28 C 10.402952 11.258898 11.334114 10.610902 9.747321 29 C 9.468056 10.261420 10.221459 9.425540 8.602032 30 C 8.144007 8.995801 9.024501 8.245401 7.352392 31 C 11.762114 12.569393 12.582943 11.841177 11.030539 32 H 4.994003 5.232322 5.484349 5.383692 5.082667 33 H 4.294119 5.439487 6.345980 6.230636 5.234491 34 H 1.083613 2.128457 3.397949 3.870414 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383752 36 H 3.941724 4.854259 4.841902 3.891404 2.682007 37 H 7.263314 8.452350 9.129290 8.769134 7.671559 38 H 8.978552 10.067093 10.544741 10.047104 9.003633 39 H 11.041012 12.020791 12.328417 11.742686 10.788419 40 H 9.887682 10.583956 10.403017 9.542590 8.809221 41 H 7.483449 8.268540 8.183014 7.328568 6.472437 42 H 4.064220 5.020076 5.104663 4.179103 2.923249 43 H 4.457163 5.692980 6.160357 5.490159 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546247 4.968857 3.756113 2.421038 30 C 5.104668 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596908 7.811435 9.860506 10.016240 11.359709 33 H 4.653270 5.286623 6.634081 7.234614 8.680095 34 H 3.870445 4.582418 6.217927 6.558615 7.926470 35 H 6.000601 7.046098 9.119506 8.855523 9.882830 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746347 2.166696 39 H 8.158388 6.875999 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472442 3.771625 4.066814 2.666870 2.148453 42 H 2.698384 3.901787 6.112926 5.920515 7.114297 43 H 2.777339 3.505472 5.240657 5.412074 6.726017 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500423 13.749545 13.964540 12.959600 11.630844 33 H 9.535347 10.886246 11.441263 10.746800 9.377297 34 H 8.927071 10.207522 10.589837 9.768858 8.424969 35 H 11.122154 12.143724 12.059159 10.931334 9.791075 36 H 6.254357 7.325166 7.312272 6.219062 4.920524 37 H 2.886674 4.220067 5.268320 5.306645 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320609 9.469728 9.576161 8.553788 7.267135 43 H 7.738697 8.987936 9.342323 8.528643 7.203489 31 32 33 34 35 31 C 0.000000 32 H 15.323930 0.000000 33 H 12.859946 4.163398 0.000000 34 H 11.975926 5.211646 3.837787 0.000000 35 H 13.263198 6.136688 7.332038 4.263156 0.000000 36 H 8.629114 6.780615 5.430800 4.509918 5.818789 37 H 6.600101 10.702223 7.246449 6.963588 10.042280 38 H 4.577257 12.504119 9.267400 8.838237 11.399809 39 H 2.671444 14.637283 11.605948 11.018107 13.107257 40 H 2.674208 13.299234 11.374058 10.289248 11.054640 41 H 4.595268 10.878923 8.945061 7.879074 8.937693 42 H 10.898840 4.583466 3.831371 4.534611 6.143606 43 H 10.716420 5.131479 2.763149 4.512173 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541642 6.332077 4.959925 4.304430 0.000000 41 H 4.109039 4.800551 4.301304 4.958711 2.479728 42 H 2.672825 7.088576 8.495631 10.404725 8.888839 43 H 3.319243 6.071371 7.703006 9.812199 9.057401 41 42 43 41 H 0.000000 42 H 6.523306 0.000000 43 H 6.685856 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168468 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5276527239 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.55D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2302 2124. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2891. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2506 1725. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 3 cycles NFock= 3 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 0.000000894 0.000000119 0.000000274 2 9 -0.000001272 -0.000001444 0.000000634 3 9 -0.000001256 0.000000007 -0.000000494 4 8 0.000000075 0.000000001 0.000000118 5 1 0.000000040 -0.000000366 0.000000329 6 7 -0.000001041 0.000000237 -0.000000613 7 7 -0.000000983 0.000000247 -0.000000697 8 7 -0.000001044 0.000000349 -0.000000643 9 7 0.000000420 0.000000168 0.000000059 10 7 0.000001744 0.000000439 0.000000339 11 6 -0.000001337 0.000000259 -0.000000733 12 6 -0.000000151 0.000000357 -0.000000360 13 6 -0.000000536 0.000000378 -0.000000520 14 6 -0.000000354 -0.000000003 -0.000000223 15 6 -0.000000811 -0.000000459 0.000000001 16 6 -0.000000844 -0.000000764 0.000000245 17 6 -0.000001261 -0.000001040 0.000000392 18 6 -0.000001668 -0.000001101 0.000000215 19 6 -0.000001735 -0.000000827 -0.000000156 20 6 -0.000001342 -0.000000362 -0.000000249 21 6 -0.000000188 0.000000079 -0.000000153 22 6 0.000000286 0.000000078 0.000000086 23 6 0.000001224 0.000000157 0.000000338 24 6 0.000000927 0.000000211 0.000000222 25 6 0.000001105 0.000000269 0.000000238 26 6 0.000001627 0.000000320 0.000000445 27 6 0.000001799 0.000000412 0.000000442 28 6 0.000001437 0.000000341 0.000000297 29 6 0.000000889 0.000000256 0.000000173 30 6 0.000000732 0.000000242 0.000000112 31 6 0.000001585 0.000000411 0.000000351 32 1 -0.000001682 0.000000142 -0.000000830 33 1 -0.000000083 0.000000365 -0.000000340 34 1 -0.000000527 -0.000000766 0.000000392 35 1 -0.000002009 -0.000001420 0.000000310 36 1 -0.000000477 0.000000106 -0.000000267 37 1 0.000001642 0.000000205 0.000000519 38 1 0.000001935 0.000000332 0.000000517 39 1 0.000002218 0.000000428 0.000000572 40 1 0.000000604 0.000000270 0.000000037 41 1 0.000000319 0.000000176 -0.000000014 42 1 -0.000000808 0.000000509 -0.000000743 43 1 -0.000000090 0.000000681 -0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002218 RMS 0.000000776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000028 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 DE= -4.09D-12 DEPred=-3.42D-12 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 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 --- 0.00074 0.00277 0.00370 0.00557 0.00753 Eigenvalues --- 0.01200 0.01511 0.01566 0.01697 0.01795 Eigenvalues --- 0.01825 0.01871 0.01917 0.02035 0.02068 Eigenvalues --- 0.02075 0.02088 0.02138 0.02143 0.02173 Eigenvalues --- 0.02181 0.02183 0.02210 0.02216 0.02238 Eigenvalues --- 0.02309 0.02405 0.02460 0.02500 0.02523 Eigenvalues --- 0.02561 0.03393 0.04267 0.04740 0.05143 Eigenvalues --- 0.05511 0.06339 0.06538 0.07089 0.07374 Eigenvalues --- 0.07726 0.08393 0.09452 0.11925 0.12670 Eigenvalues --- 0.15160 0.15696 0.15841 0.15918 0.15956 Eigenvalues --- 0.15994 0.16003 0.16005 0.16046 0.16099 Eigenvalues --- 0.16236 0.16494 0.18818 0.21122 0.22020 Eigenvalues --- 0.22530 0.22899 0.23088 0.23653 0.23705 Eigenvalues --- 0.23936 0.24238 0.24414 0.24840 0.24974 Eigenvalues --- 0.25071 0.25155 0.25340 0.25856 0.26216 Eigenvalues --- 0.27500 0.28534 0.32171 0.33192 0.34309 Eigenvalues --- 0.34432 0.34810 0.34961 0.35209 0.35329 Eigenvalues --- 0.35365 0.35386 0.35451 0.35551 0.35794 Eigenvalues --- 0.35849 0.35910 0.36551 0.37014 0.40053 Eigenvalues --- 0.40318 0.40885 0.41197 0.41918 0.42478 Eigenvalues --- 0.43188 0.44287 0.44944 0.45532 0.45970 Eigenvalues --- 0.46497 0.46621 0.46933 0.47360 0.48741 Eigenvalues --- 0.49338 0.51127 0.51710 0.52437 0.52455 Eigenvalues --- 0.53506 0.54399 0.55491 0.56308 0.57125 Eigenvalues --- 0.60228 0.66016 1.26941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.86655732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61815 0.38185 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 -0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 -0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 -0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 0.00000 -0.00000 0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 0.00000 2.49404 R11 2.54435 -0.00000 -0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 -0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 -0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 -0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 -0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 -0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 -0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 -0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 -0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 -0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 -0.00000 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-0.00415 D95 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 -0.00000 -0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 -0.00000 -0.00000 0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 -0.00000 0.00000 -0.00010 Item Value Threshold Converged? 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=-3.627041D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197581 5.351218 7.723074 2 9 0 -0.351440 7.412391 1.488949 3 9 0 2.969391 10.153666 4.811159 4 8 0 2.744499 5.923781 5.048025 5 1 0 1.798212 5.735784 4.992920 6 7 0 5.145895 6.096529 1.610929 7 7 0 4.904095 8.155170 2.515775 8 7 0 4.750340 7.200305 3.458161 9 7 0 1.890979 7.721232 8.747830 10 7 0 -0.116458 9.160990 15.935331 11 6 0 5.139594 7.442894 1.429934 12 6 0 4.892687 5.982993 2.900738 13 6 0 4.428729 7.546254 4.818432 14 6 0 2.933030 7.315286 5.139483 15 6 0 2.023392 8.094936 4.132476 16 6 0 1.200375 7.391783 3.247522 17 6 0 0.433763 8.101279 2.335452 18 6 0 0.406892 9.497973 2.325290 19 6 0 1.252957 10.178779 3.177279 20 6 0 2.057620 9.486812 4.038906 21 6 0 2.582349 7.838041 6.474529 22 6 0 2.215815 7.116935 7.596726 23 6 0 1.756134 5.499255 9.344248 24 6 0 1.640005 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061416 6.429076 12.131480 27 6 0 0.705794 6.899094 13.385338 28 6 0 0.549586 8.275699 13.592403 29 6 0 0.753414 9.173305 12.535712 30 6 0 1.108305 8.692877 11.286397 31 6 0 0.182258 8.764377 14.884822 32 1 0 5.319715 7.913518 0.472839 33 1 0 4.804475 5.067714 3.467803 34 1 0 1.182467 6.309113 3.206035 35 1 0 -0.322586 9.997907 1.688763 36 1 0 2.599810 8.915536 6.602660 37 1 0 1.593520 4.616947 9.948376 38 1 0 1.182677 5.360139 11.993179 39 1 0 0.549782 6.207026 14.205489 40 1 0 0.632157 10.238555 12.699466 41 1 0 1.267595 9.378797 10.462038 42 1 0 4.684207 8.594211 4.960705 43 1 0 5.018558 6.927904 5.499762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043455 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439575 4.574099 0.966353 0.000000 6 N 6.826885 5.653943 5.607050 4.196447 4.772313 7 N 6.504101 5.406176 3.606363 4.006899 4.651471 8 N 5.303319 5.472746 3.704690 2.860171 3.635294 9 N 2.600210 7.603630 4.751536 4.200939 4.248524 10 N 9.343998 14.553720 11.586849 11.713156 11.624730 11 C 7.254941 5.491436 4.846726 4.597256 5.174352 12 C 5.560366 5.615799 4.974263 3.037936 3.743543 13 C 4.270030 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522248 3.618553 2.365142 2.464171 2.521243 16 C 5.018854 2.345450 3.633507 2.789473 2.479144 17 C 6.300822 1.344499 4.095220 4.176009 3.810436 18 C 7.038339 2.371536 3.629860 5.064834 4.817270 19 C 6.697903 3.616276 2.369882 4.881536 4.830533 20 C 5.540381 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800371 2.877276 2.392822 2.688777 22 C 1.770325 6.631971 4.189152 2.863390 2.976873 23 C 1.686710 8.355099 6.609420 4.428839 4.357955 24 C 2.559289 8.494379 6.074201 4.894456 4.864182 25 C 3.990160 9.714684 7.077528 6.353435 6.299853 26 C 4.678320 10.780841 8.432084 7.298179 7.209893 27 C 6.056614 11.954300 9.446304 8.638191 8.542795 28 C 6.761471 12.167610 9.300132 9.129927 9.053250 29 C 6.313117 11.240663 8.095701 8.401743 8.354751 30 C 5.005045 9.988017 6.893929 7.018712 6.987719 31 C 8.185463 13.474499 10.544046 10.554461 10.470597 32 H 8.299338 5.783218 5.418792 5.614545 6.129816 33 H 4.998361 5.999737 5.571271 2.733762 3.436556 34 H 4.727755 2.553131 4.533223 2.445680 1.975046 35 H 8.022211 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119171 7.677192 5.200578 5.084313 38 H 4.389066 10.812220 8.817690 7.140878 7.037302 39 H 6.743096 12.805292 10.473009 9.421049 9.308710 40 H 7.148502 11.603032 8.227713 9.034590 9.001415 41 H 4.958647 9.327612 5.952223 6.590138 6.592749 42 H 4.932646 6.229569 2.322684 3.301710 4.062094 43 H 3.922623 6.719987 3.883143 2.526593 3.471118 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935826 6.035554 0.000000 10 N 15.565081 14.363220 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798545 14.321027 13 C 3.592228 2.428781 1.439948 4.680915 12.118232 14 C 4.339680 3.387380 2.478443 3.777676 11.369096 15 C 4.483509 3.303906 2.948103 4.632352 12.042542 16 C 4.463546 3.851721 3.561360 5.553275 12.878068 17 C 5.171860 4.474292 4.550282 6.586843 13.652195 18 C 5.876928 4.697259 5.042641 6.827031 13.624268 19 C 5.854330 4.226510 4.602379 6.121899 12.871638 20 C 5.189078 3.492222 3.579961 5.031800 12.097838 21 C 5.767081 4.600304 3.769001 2.378978 9.926759 22 C 6.742133 5.841304 4.853709 1.340050 8.896628 23 C 8.464716 7.974433 6.819447 2.304578 7.768995 24 C 8.872237 8.023578 7.007089 1.339337 6.856052 25 C 10.294594 9.331481 8.370363 2.436388 5.385378 26 C 11.290506 10.497969 9.456712 3.715767 4.829081 27 C 12.609334 11.719678 10.723709 4.856651 3.506385 28 C 13.016549 11.902435 11.022961 5.057337 2.591653 29 C 12.170099 10.893295 10.112867 4.213149 3.509165 30 C 10.800825 9.571884 8.762048 2.828603 4.830296 31 C 14.420517 13.253686 12.404929 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959279 16.437665 33 H 2.150117 3.232440 2.133300 6.588498 14.014627 34 H 4.277652 4.211282 3.686124 5.762600 13.109363 35 H 6.717968 5.603376 6.057387 7.740384 14.272617 36 H 6.272696 4.752947 4.177879 2.555496 9.723019 37 H 9.182676 8.872569 7.665647 3.341613 7.708176 38 H 11.137346 10.558519 9.431912 4.075382 5.628036 39 H 13.407438 12.625558 11.581725 5.820453 3.487425 40 H 12.668301 11.238216 10.563717 4.851492 3.491760 41 H 10.205715 8.824085 8.119707 2.464678 5.649777 42 H 4.203876 2.493750 2.050607 4.786077 11.992082 43 H 3.978746 3.228538 2.077084 4.578325 11.842979 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318096 3.259944 1.547105 0.000000 15 C 4.176075 3.769659 2.560710 1.565043 0.000000 16 C 4.338626 3.967129 3.593590 2.566605 1.398186 17 C 4.837176 4.968770 4.736348 3.837540 2.399219 18 C 5.236743 5.727877 5.118607 4.366369 2.801340 19 C 5.064013 5.561360 4.439493 3.856486 2.418341 20 C 4.525804 4.648632 3.161579 2.587110 1.395438 21 C 5.669530 4.642288 2.497381 1.476007 2.421495 22 C 6.832573 5.523022 3.577740 2.567447 3.604794 23 C 8.823938 7.182672 5.640565 4.728964 5.828512 24 C 9.024813 7.610194 5.689056 4.789557 5.745717 25 C 10.388014 9.035299 7.007981 6.158270 7.019676 26 C 11.497062 10.004210 8.128195 7.292210 8.227062 27 C 12.762679 11.326789 9.363277 8.551487 9.422397 28 C 13.026411 11.765659 9.620936 8.834877 9.575751 29 C 12.065289 10.961040 8.701244 7.931404 8.566803 30 C 10.722109 9.590844 7.360336 6.558349 7.236955 31 C 14.399844 13.173553 10.993114 10.229284 10.929358 32 H 1.081648 3.131129 4.451170 5.275577 4.928651 33 H 3.147490 1.080315 2.847551 3.368739 4.164167 34 H 4.483173 3.737016 3.829955 2.795546 2.180507 35 H 6.035768 6.692345 6.195194 5.450042 3.885440 36 H 5.947795 5.249887 2.898853 2.193792 2.665980 37 H 9.650102 7.900620 6.552525 5.674573 6.790132 38 H 11.470710 9.839949 8.172695 7.338902 8.365200 39 H 13.631161 12.112325 10.244833 9.439311 10.353808 40 H 12.455322 11.501173 9.152767 8.425726 8.940020 41 H 10.015937 9.046880 6.723189 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831109 43 H 4.104067 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788376 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970329 4.256547 2.987648 22 C 4.474622 5.641422 6.060494 5.462004 4.277783 23 C 6.407855 7.592260 8.189992 7.757746 6.643655 24 C 6.517465 7.594283 7.959659 7.360599 6.286518 25 C 7.820769 8.806678 9.051012 8.393179 7.398452 26 C 8.937048 9.957528 10.296013 9.709514 8.708152 27 C 10.161825 11.118419 11.365218 10.735930 9.791808 28 C 10.402952 11.258898 11.334114 10.610902 9.747321 29 C 9.468056 10.261419 10.221459 9.425539 8.602032 30 C 8.144007 8.995800 9.024500 8.245400 7.352391 31 C 11.762114 12.569393 12.582943 11.841177 11.030538 32 H 4.994000 5.232314 5.484333 5.383672 5.082652 33 H 4.294108 5.439472 6.345965 6.230624 5.234482 34 H 1.083613 2.128457 3.397949 3.870414 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891404 2.682006 37 H 7.263314 8.452350 9.129290 8.769134 7.671559 38 H 8.978553 10.067095 10.544742 10.047105 9.003633 39 H 11.041013 12.020792 12.328418 11.742687 10.788419 40 H 9.887681 10.583955 10.403016 9.542589 8.809220 41 H 7.483448 8.268538 8.183012 7.328567 6.472436 42 H 4.064224 5.020081 5.104667 4.179108 2.923253 43 H 4.457161 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546247 4.968857 3.756113 2.421038 30 C 5.104668 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596904 7.811434 9.860510 10.016239 11.359708 33 H 4.653274 5.286632 6.634095 7.234626 8.680107 34 H 3.870445 4.582418 6.217928 6.558615 7.926470 35 H 6.000602 7.046099 9.119506 8.855523 9.882830 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746347 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472442 3.771625 4.066814 2.666870 2.148453 42 H 2.698381 3.901783 6.112921 5.920509 7.114292 43 H 2.777342 3.505475 5.240660 5.412078 6.726022 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500423 13.749544 13.964536 12.959594 11.630839 33 H 9.535360 10.886260 11.441276 10.746812 9.377308 34 H 8.927072 10.207523 10.589837 9.768857 8.424968 35 H 11.122156 12.143726 12.059159 10.931334 9.791074 36 H 6.254357 7.325166 7.312272 6.219062 4.920524 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320603 9.469722 9.576155 8.553784 7.267131 43 H 7.738700 8.987940 9.342328 8.528650 7.203496 31 32 33 34 35 31 C 0.000000 32 H 15.323925 0.000000 33 H 12.859959 4.163398 0.000000 34 H 11.975926 5.211650 3.837778 0.000000 35 H 13.263198 6.136670 7.332022 4.263156 0.000000 36 H 8.629114 6.780607 5.430802 4.509918 5.818789 37 H 6.600101 10.702229 7.246465 6.963588 10.042280 38 H 4.577257 12.504122 9.267415 8.838238 11.399811 39 H 2.671444 14.637283 11.605962 11.018108 13.107259 40 H 2.674208 13.299226 11.374069 10.289247 11.054638 41 H 4.595268 10.878916 8.945071 7.879073 8.937691 42 H 10.898834 4.583466 3.831371 4.534614 6.143610 43 H 10.716425 5.131480 2.763150 4.512170 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214124 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541642 6.332076 4.959925 4.304430 0.000000 41 H 4.109040 4.800551 4.301304 4.958711 2.479728 42 H 2.672822 7.088571 8.495624 10.404718 8.888835 43 H 3.319247 6.071373 7.703008 9.812202 9.057409 41 42 43 41 H 0.000000 42 H 6.523302 0.000000 43 H 6.685864 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278798555 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.33D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1879 50. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000859 0.000000140 0.000000329 2 9 -0.000001275 -0.000001454 0.000000620 3 9 -0.000001295 -0.000000021 -0.000000527 4 8 0.000000111 -0.000000058 0.000000006 5 1 0.000000054 -0.000000352 0.000000320 6 7 -0.000000639 0.000000286 -0.000000543 7 7 -0.000001427 0.000000294 -0.000000767 8 7 -0.000000485 0.000000327 -0.000000559 9 7 0.000000425 0.000000097 0.000000008 10 7 0.000001746 0.000000434 0.000000329 11 6 -0.000001296 0.000000141 -0.000000696 12 6 -0.000000799 0.000000336 -0.000000519 13 6 -0.000000509 0.000000431 -0.000000513 14 6 -0.000000341 0.000000044 -0.000000117 15 6 -0.000000774 -0.000000510 0.000000050 16 6 -0.000000840 -0.000000736 0.000000243 17 6 -0.000001283 -0.000001117 0.000000371 18 6 -0.000001732 -0.000001227 0.000000136 19 6 -0.000001724 -0.000000514 -0.000000110 20 6 -0.000001227 -0.000000440 -0.000000160 21 6 -0.000000204 0.000000058 -0.000000125 22 6 0.000000314 0.000000145 0.000000063 23 6 0.000001254 0.000000182 0.000000314 24 6 0.000000896 0.000000208 0.000000243 25 6 0.000001105 0.000000268 0.000000243 26 6 0.000001635 0.000000337 0.000000395 27 6 0.000001797 0.000000375 0.000000437 28 6 0.000001443 0.000000324 0.000000270 29 6 0.000000900 0.000000286 0.000000139 30 6 0.000000748 0.000000191 0.000000095 31 6 0.000001566 0.000000443 0.000000433 32 1 -0.000001667 0.000000143 -0.000000808 33 1 -0.000000084 0.000000348 -0.000000311 34 1 -0.000000528 -0.000000768 0.000000403 35 1 -0.000002030 -0.000001398 0.000000304 36 1 -0.000000480 0.000000073 -0.000000273 37 1 0.000001652 0.000000220 0.000000514 38 1 0.000001923 0.000000341 0.000000519 39 1 0.000002205 0.000000431 0.000000579 40 1 0.000000612 0.000000273 0.000000049 41 1 0.000000327 0.000000176 -0.000000004 42 1 -0.000000779 0.000000540 -0.000000768 43 1 -0.000000151 0.000000702 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002205 RMS 0.000000775 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 0.000000028 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 33 DE= 1.68D-11 DEPred=-3.63D-12 R=-4.64D+00 Trust test=-4.64D+00 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00269 0.00360 0.00525 0.00735 Eigenvalues --- 0.01183 0.01511 0.01561 0.01698 0.01798 Eigenvalues --- 0.01824 0.01868 0.01881 0.02032 0.02071 Eigenvalues --- 0.02075 0.02105 0.02138 0.02143 0.02173 Eigenvalues --- 0.02182 0.02184 0.02210 0.02216 0.02236 Eigenvalues --- 0.02309 0.02409 0.02462 0.02502 0.02526 Eigenvalues --- 0.02562 0.03475 0.04263 0.04743 0.05163 Eigenvalues --- 0.05512 0.06310 0.06537 0.07152 0.07397 Eigenvalues --- 0.07717 0.08398 0.09421 0.12030 0.12699 Eigenvalues --- 0.15223 0.15721 0.15825 0.15921 0.15947 Eigenvalues --- 0.15996 0.16003 0.16005 0.16040 0.16104 Eigenvalues --- 0.16247 0.16507 0.18896 0.21063 0.22025 Eigenvalues --- 0.22535 0.22959 0.23115 0.23649 0.23719 Eigenvalues --- 0.23942 0.24274 0.24433 0.24827 0.24980 Eigenvalues --- 0.25070 0.25149 0.25359 0.25855 0.26245 Eigenvalues --- 0.27500 0.28506 0.32238 0.33230 0.34367 Eigenvalues --- 0.34455 0.34805 0.34960 0.35218 0.35329 Eigenvalues --- 0.35363 0.35385 0.35449 0.35552 0.35798 Eigenvalues --- 0.35840 0.35917 0.36511 0.36984 0.40098 Eigenvalues --- 0.40319 0.40742 0.41248 0.41884 0.42475 Eigenvalues --- 0.43206 0.44318 0.44829 0.45556 0.45974 Eigenvalues --- 0.46428 0.46619 0.46891 0.47288 0.48802 Eigenvalues --- 0.49147 0.51035 0.51647 0.52395 0.52435 Eigenvalues --- 0.53671 0.54430 0.55290 0.56381 0.57225 Eigenvalues --- 0.60155 0.66038 1.26968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.29445445D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83665998D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 -0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 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0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.76747 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 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0.00000 0.00938 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00954 -0.00000 0.00000 0.00000 0.00000 -0.00954 D29 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 -0.00001 -0.00001 1.14618 D31 -0.96776 -0.00000 0.00000 -0.00001 -0.00001 -0.96777 D32 -3.01125 -0.00000 0.00000 -0.00001 -0.00001 -3.01126 D33 -3.04700 -0.00000 0.00000 -0.00001 -0.00001 -3.04701 D34 1.12224 -0.00000 0.00000 -0.00001 -0.00001 1.12223 D35 -0.92126 -0.00000 0.00000 -0.00001 -0.00001 -0.92126 D36 -0.95802 -0.00000 0.00000 -0.00001 -0.00001 -0.95803 D37 -3.07196 -0.00000 0.00000 -0.00001 -0.00001 -3.07197 D38 1.16773 -0.00000 0.00000 -0.00001 -0.00001 1.16772 D39 -0.04576 0.00000 0.00000 -0.00000 -0.00000 -0.04576 D40 -3.12752 0.00000 0.00000 -0.00000 -0.00000 -3.12752 D41 1.99850 -0.00000 0.00000 -0.00000 -0.00000 1.99850 D42 -1.08325 -0.00000 0.00000 -0.00000 -0.00000 -1.08325 D43 -2.17921 -0.00000 0.00000 -0.00000 -0.00000 -2.17921 D44 1.02222 -0.00000 0.00000 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0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 0.00000 0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 -0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 -0.00000 -0.00000 0.08477 D72 -3.11467 -0.00000 0.00000 -0.00000 -0.00000 -3.11468 D73 -3.06895 -0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 -0.00000 0.00000 -0.00000 -0.00000 -3.12866 D78 0.00250 0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00001 -0.00001 -3.08503 D80 0.05689 -0.00000 0.00000 -0.00001 -0.00001 0.05688 D81 0.06755 -0.00000 0.00000 -0.00001 -0.00001 0.06754 D82 -3.07373 -0.00000 0.00000 -0.00001 -0.00001 -3.07374 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 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 0.000009 0.000004 NO Predicted change in Energy=-2.775329D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197584 5.351221 7.723072 2 9 0 -0.351441 7.412391 1.488946 3 9 0 2.969381 10.153673 4.811160 4 8 0 2.744501 5.923786 5.048022 5 1 0 1.798214 5.735788 4.992917 6 7 0 5.145906 6.096514 1.610942 7 7 0 4.904093 8.155163 2.515769 8 7 0 4.750341 7.200304 3.458163 9 7 0 1.890977 7.721233 8.747829 10 7 0 -0.116455 9.160984 15.935333 11 6 0 5.139600 7.442878 1.429935 12 6 0 4.892691 5.982989 2.900750 13 6 0 4.428726 7.546264 4.818430 14 6 0 2.933028 7.315292 5.139481 15 6 0 2.023388 8.094940 4.132474 16 6 0 1.200374 7.391786 3.247519 17 6 0 0.433760 8.101280 2.335450 18 6 0 0.406885 9.497974 2.325289 19 6 0 1.252947 10.178782 3.177279 20 6 0 2.057613 9.486817 4.038906 21 6 0 2.582346 7.838046 6.474527 22 6 0 2.215814 7.116938 7.596724 23 6 0 1.756138 5.499256 9.344245 24 6 0 1.640006 6.842447 9.726896 25 6 0 1.265421 7.317471 11.067666 26 6 0 1.061409 6.429073 12.131476 27 6 0 0.705788 6.899090 13.385335 28 6 0 0.549588 8.275696 13.592403 29 6 0 0.753424 9.173303 12.535716 30 6 0 1.108314 8.692876 11.286400 31 6 0 0.182261 8.764373 14.884823 32 1 0 5.319724 7.913495 0.472837 33 1 0 4.804481 5.067714 3.467822 34 1 0 1.182469 6.309115 3.206032 35 1 0 -0.322594 9.997906 1.688762 36 1 0 2.599804 8.915540 6.602659 37 1 0 1.593527 4.616947 9.948374 38 1 0 1.182662 5.360136 11.993172 39 1 0 0.549769 6.207020 14.205484 40 1 0 0.632174 10.238554 12.699472 41 1 0 1.267610 9.378798 10.462043 42 1 0 4.684200 8.594224 4.960695 43 1 0 5.018557 6.927922 5.499766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043456 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439575 4.574098 0.966353 0.000000 6 N 6.826873 5.653958 5.607066 4.196439 4.772308 7 N 6.504097 5.406174 3.606379 4.006892 4.651464 8 N 5.303313 5.472749 3.704700 2.860166 3.635290 9 N 2.600210 7.603631 4.751535 4.200939 4.248525 10 N 9.343998 14.553724 11.586847 11.713157 11.624732 11 C 7.254933 5.491443 4.846745 4.597248 5.174346 12 C 5.560353 5.615809 4.974273 3.037928 3.743536 13 C 4.270030 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950414 15 C 4.522248 3.618553 2.365142 2.464171 2.521243 16 C 5.018855 2.345450 3.633508 2.789473 2.479144 17 C 6.300823 1.344499 4.095220 4.176008 3.810435 18 C 7.038340 2.371536 3.629860 5.064834 4.817269 19 C 6.697904 3.616276 2.369882 4.881536 4.830534 20 C 5.540381 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800372 2.877276 2.392823 2.688777 22 C 1.770325 6.631971 4.189152 2.863390 2.976874 23 C 1.686710 8.355100 6.609419 4.428840 4.357955 24 C 2.559288 8.494381 6.074201 4.894456 4.864183 25 C 3.990160 9.714686 7.077527 6.353436 6.299854 26 C 4.678320 10.780839 8.432083 7.298180 7.209892 27 C 6.056614 11.954300 9.446303 8.638192 8.542795 28 C 6.761471 12.167614 9.300131 9.129927 9.053252 29 C 6.313117 11.240670 8.095700 8.401744 8.354754 30 C 5.005045 9.988024 6.893927 7.018712 6.987722 31 C 8.185463 13.474502 10.544045 10.554461 10.470599 32 H 8.299332 5.783225 5.418815 5.614538 6.129809 33 H 4.998344 5.999750 5.571277 2.733755 3.436550 34 H 4.727756 2.553131 4.533223 2.445680 1.975046 35 H 8.022212 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092567 2.208853 3.374674 3.653032 37 H 2.419919 9.119173 7.677192 5.200578 5.084314 38 H 4.389066 10.812214 8.817690 7.140878 7.037300 39 H 6.743096 12.805289 10.473009 9.421049 9.308709 40 H 7.148502 11.603042 8.227710 9.034591 9.001419 41 H 4.958648 9.327623 5.952221 6.590139 6.592754 42 H 4.932651 6.229562 2.322681 3.301711 4.062094 43 H 3.922622 6.719990 3.883139 2.526597 3.471122 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010582 6.935829 6.035553 0.000000 10 N 15.565076 14.363226 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798538 14.321017 13 C 3.592228 2.428781 1.439948 4.680915 12.118231 14 C 4.339681 3.387380 2.478443 3.777676 11.369096 15 C 4.483520 3.303910 2.948108 4.632352 12.042543 16 C 4.463557 3.851719 3.561363 5.553276 12.878071 17 C 5.171878 4.474293 4.550287 6.586844 13.652198 18 C 5.876950 4.697266 5.042648 6.827031 13.624270 19 C 5.854353 4.226523 4.602389 6.121899 12.871640 20 C 5.189096 3.492234 3.579970 5.031800 12.097839 21 C 5.767082 4.600308 3.769001 2.378978 9.926758 22 C 6.742128 5.841306 4.853706 1.340050 8.896628 23 C 8.464705 7.974431 6.819441 2.304577 7.768995 24 C 8.872229 8.023579 7.007086 1.339337 6.856053 25 C 10.294587 9.331484 8.370360 2.436388 5.385378 26 C 11.290498 10.497972 9.456710 3.715767 4.829081 27 C 12.609326 11.719682 10.723707 4.856651 3.506385 28 C 13.016543 11.902439 11.022959 5.057337 2.591653 29 C 12.170095 10.893300 10.112865 4.213148 3.509165 30 C 10.800821 9.571888 8.762045 2.828603 4.830296 31 C 14.420512 13.253691 12.404927 6.455273 1.161939 32 H 2.151026 2.098744 3.121699 8.959283 16.437671 33 H 2.150117 3.232440 2.133300 6.588486 14.014610 34 H 4.277657 4.211275 3.686122 5.762601 13.109365 35 H 6.717992 5.603383 6.057394 7.740385 14.272621 36 H 6.272701 4.752956 4.177882 2.555496 9.723019 37 H 9.182662 8.872565 7.665640 3.341613 7.708177 38 H 11.137336 10.558522 9.431910 4.075383 5.628036 39 H 13.407429 12.625562 11.581724 5.820453 3.487425 40 H 12.668298 11.238221 10.563714 4.851492 3.491761 41 H 10.205712 8.824089 8.119703 2.464678 5.649777 42 H 4.203875 2.493750 2.050607 4.786083 11.992088 43 H 3.978745 3.228538 2.077084 4.578319 11.842970 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176084 3.769666 2.560710 1.565043 0.000000 16 C 4.338632 3.967136 3.593590 2.566605 1.398186 17 C 4.837187 4.968781 4.736348 3.837539 2.399219 18 C 5.236762 5.727891 5.118607 4.366369 2.801340 19 C 5.064035 5.561374 4.439493 3.856486 2.418341 20 C 4.525821 4.648643 3.161579 2.587110 1.395438 21 C 5.669534 4.642285 2.497381 1.476007 2.421496 22 C 6.832572 5.523014 3.577739 2.567447 3.604794 23 C 8.823932 7.182659 5.640565 4.728964 5.828512 24 C 9.024812 7.610184 5.689056 4.789557 5.745717 25 C 10.388014 9.035289 7.007981 6.158270 7.019676 26 C 11.497061 10.004200 8.128196 7.292210 8.227061 27 C 12.762679 11.326779 9.363278 8.551487 9.422397 28 C 13.026413 11.765649 9.620935 8.834877 9.575751 29 C 12.065292 10.961031 8.701241 7.931404 8.566805 30 C 10.722111 9.590835 7.360332 6.558348 7.236956 31 C 14.399846 13.173544 10.993112 10.229284 10.929359 32 H 1.081648 3.131129 4.451170 5.275578 4.928661 33 H 3.147490 1.080315 2.847551 3.368737 4.164174 34 H 4.483171 3.737018 3.829955 2.795546 2.180507 35 H 6.035787 6.692360 6.195193 5.450042 3.885440 36 H 5.947804 5.249888 2.898853 2.193792 2.665981 37 H 9.650094 7.900604 6.552524 5.674572 6.790132 38 H 11.470708 9.839939 8.172699 7.338903 8.365198 39 H 13.631160 12.112315 10.244836 9.439311 10.353807 40 H 12.455326 11.501165 9.152762 8.425726 8.940023 41 H 10.015940 9.046871 6.723184 5.946540 6.502532 42 H 3.741557 3.332475 1.087991 2.175829 2.831104 43 H 4.104066 2.768326 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970329 4.256547 2.987648 22 C 4.474622 5.641423 6.060494 5.462005 4.277783 23 C 6.407855 7.592261 8.189993 7.757747 6.643655 24 C 6.517466 7.594284 7.959660 7.360599 6.286518 25 C 7.820770 8.806680 9.051013 8.393179 7.398452 26 C 8.937047 9.957526 10.296011 9.709513 8.708152 27 C 10.161824 11.118418 11.365217 10.735929 9.791808 28 C 10.402953 11.258900 11.334116 10.610903 9.747321 29 C 9.468060 10.261425 10.221464 9.425542 8.602033 30 C 8.144011 8.995805 9.024505 8.245403 7.352393 31 C 11.762116 12.569396 12.582946 11.841179 11.030539 32 H 4.994005 5.232326 5.484354 5.383698 5.082672 33 H 4.294117 5.439485 6.345979 6.230636 5.234491 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263315 8.452351 9.129292 8.769135 7.671559 38 H 8.978550 10.067091 10.544738 10.047102 9.003632 39 H 11.041011 12.020789 12.328415 11.742685 10.788418 40 H 9.887687 10.583963 10.403023 9.542594 8.809222 41 H 7.483454 8.268547 8.183020 7.328572 6.472439 42 H 4.064218 5.020074 5.104660 4.179102 2.923248 43 H 4.457164 5.692980 6.160357 5.490159 4.177229 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596909 7.811435 9.860506 10.016240 11.359710 33 H 4.653268 5.286620 6.634077 7.234610 8.680091 34 H 3.870445 4.582419 6.217929 6.558616 7.926472 35 H 6.000602 7.046099 9.119507 8.855524 9.882832 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158388 6.875999 5.058448 4.652971 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698385 3.901788 6.112927 5.920515 7.114298 43 H 2.777338 3.505471 5.240656 5.412073 6.726015 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500424 13.749546 13.964541 12.959601 11.630845 33 H 9.535344 10.886243 11.441259 10.746796 9.377293 34 H 8.927071 10.207522 10.589839 9.768861 8.424973 35 H 11.122154 12.143725 12.059162 10.931340 9.791080 36 H 6.254358 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220066 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320612 9.469730 9.576161 8.553786 7.267134 43 H 7.738697 8.987936 9.342320 8.528638 7.203485 31 32 33 34 35 31 C 0.000000 32 H 15.323931 0.000000 33 H 12.859942 4.163398 0.000000 34 H 11.975929 5.211647 3.837784 0.000000 35 H 13.263202 6.136692 7.332036 4.263156 0.000000 36 H 8.629114 6.780618 5.430799 4.509919 5.818790 37 H 6.600102 10.702222 7.246445 6.963589 10.042282 38 H 4.577257 12.504121 9.267398 8.838235 11.399806 39 H 2.671444 14.637285 11.605946 11.018107 13.107256 40 H 2.674208 13.299234 11.374054 10.289253 11.054648 41 H 4.595268 10.878923 8.945056 7.879080 8.937701 42 H 10.898840 4.583465 3.831372 4.534609 6.143603 43 H 10.716417 5.131479 2.763151 4.512174 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109038 4.800552 4.301304 4.958711 2.479728 42 H 2.672825 7.088576 8.495635 10.404728 8.888836 43 H 3.319241 6.071370 7.703010 9.812200 9.057395 41 42 43 41 H 0.000000 42 H 6.523302 0.000000 43 H 6.685849 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168467 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5275795505 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000003 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2260 199. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2834 2589. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000889 0.000000108 0.000000289 2 9 -0.000001267 -0.000001448 0.000000631 3 9 -0.000001303 -0.000000033 -0.000000538 4 8 0.000000026 -0.000000059 0.000000132 5 1 0.000000082 -0.000000352 0.000000330 6 7 -0.000001103 0.000000259 -0.000000653 7 7 -0.000000935 0.000000214 -0.000000691 8 7 -0.000001126 0.000000348 -0.000000632 9 7 0.000000433 0.000000136 0.000000002 10 7 0.000001743 0.000000446 0.000000354 11 6 -0.000001326 0.000000279 -0.000000783 12 6 -0.000000056 0.000000365 -0.000000282 13 6 -0.000000540 0.000000341 -0.000000517 14 6 -0.000000383 0.000000087 -0.000000177 15 6 -0.000000784 -0.000000485 0.000000018 16 6 -0.000000850 -0.000000709 0.000000237 17 6 -0.000001289 -0.000001117 0.000000365 18 6 -0.000001695 -0.000001152 0.000000175 19 6 -0.000001703 -0.000000688 -0.000000100 20 6 -0.000001270 -0.000000390 -0.000000211 21 6 -0.000000188 0.000000043 -0.000000197 22 6 0.000000301 0.000000141 0.000000091 23 6 0.000001228 0.000000179 0.000000311 24 6 0.000000918 0.000000204 0.000000276 25 6 0.000001105 0.000000278 0.000000244 26 6 0.000001634 0.000000320 0.000000420 27 6 0.000001793 0.000000425 0.000000465 28 6 0.000001441 0.000000339 0.000000293 29 6 0.000000887 0.000000266 0.000000183 30 6 0.000000736 0.000000215 0.000000111 31 6 0.000001585 0.000000398 0.000000320 32 1 -0.000001685 0.000000145 -0.000000835 33 1 -0.000000083 0.000000372 -0.000000337 34 1 -0.000000527 -0.000000770 0.000000405 35 1 -0.000002024 -0.000001409 0.000000308 36 1 -0.000000484 0.000000098 -0.000000271 37 1 0.000001638 0.000000200 0.000000519 38 1 0.000001926 0.000000334 0.000000517 39 1 0.000002211 0.000000431 0.000000566 40 1 0.000000611 0.000000261 0.000000038 41 1 0.000000323 0.000000179 -0.000000011 42 1 -0.000000787 0.000000510 -0.000000732 43 1 -0.000000099 0.000000689 -0.000000636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002211 RMS 0.000000776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000033 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 34 DE= 4.09D-12 DEPred=-2.78D-12 R=-1.47D+00 Trust test=-1.47D+00 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 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 --- 0.00076 0.00277 0.00388 0.00520 0.00717 Eigenvalues --- 0.01186 0.01513 0.01564 0.01697 0.01796 Eigenvalues --- 0.01824 0.01866 0.01883 0.02034 0.02070 Eigenvalues --- 0.02075 0.02100 0.02138 0.02143 0.02176 Eigenvalues --- 0.02182 0.02184 0.02209 0.02215 0.02239 Eigenvalues --- 0.02312 0.02408 0.02464 0.02500 0.02522 Eigenvalues --- 0.02556 0.03503 0.04313 0.04743 0.05138 Eigenvalues --- 0.05515 0.06341 0.06543 0.07116 0.07398 Eigenvalues --- 0.07716 0.08394 0.09436 0.12008 0.12682 Eigenvalues --- 0.15171 0.15718 0.15833 0.15921 0.15948 Eigenvalues --- 0.15994 0.16003 0.16005 0.16041 0.16105 Eigenvalues --- 0.16247 0.16495 0.18793 0.21119 0.22024 Eigenvalues --- 0.22538 0.22948 0.23084 0.23620 0.23704 Eigenvalues --- 0.23937 0.24248 0.24450 0.24796 0.24957 Eigenvalues --- 0.25065 0.25148 0.25378 0.25858 0.26250 Eigenvalues --- 0.27466 0.28555 0.32223 0.33294 0.34357 Eigenvalues --- 0.34450 0.34805 0.34961 0.35215 0.35330 Eigenvalues --- 0.35366 0.35391 0.35448 0.35553 0.35798 Eigenvalues --- 0.35840 0.35922 0.36527 0.36971 0.40122 Eigenvalues --- 0.40337 0.40818 0.41238 0.41914 0.42476 Eigenvalues --- 0.43178 0.44341 0.44850 0.45560 0.46026 Eigenvalues --- 0.46418 0.46602 0.46902 0.47262 0.48792 Eigenvalues --- 0.49123 0.50933 0.51673 0.52433 0.52495 Eigenvalues --- 0.53589 0.54428 0.55256 0.56531 0.57258 Eigenvalues --- 0.60185 0.66258 1.27001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.53124860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.60544876D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83761 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 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2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.76747 0.00000 0.00000 -0.00000 -0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.09492 D46 -3.03436 0.00000 0.00000 0.00000 0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 0.00000 0.00000 -1.95968 D48 1.19423 -0.00000 0.00000 0.00000 0.00000 1.19423 D49 2.22541 0.00000 0.00000 0.00000 0.00000 2.22541 D50 -0.90387 0.00000 0.00000 0.00000 0.00000 -0.90386 D51 -3.10682 -0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 -0.00000 -0.00000 -0.02302 D54 3.05273 0.00000 0.00000 -0.00000 -0.00000 3.05273 D55 0.05927 0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 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D82 -3.07374 0.00000 0.00000 0.00003 0.00003 -3.07371 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 -0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.617912D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197574 5.351217 7.723075 2 9 0 -0.351435 7.412395 1.488943 3 9 0 2.969394 10.153663 4.811161 4 8 0 2.744492 5.923778 5.048026 5 1 0 1.798205 5.735784 4.992920 6 7 0 5.145888 6.096534 1.610926 7 7 0 4.904100 8.155172 2.515782 8 7 0 4.750338 7.200303 3.458162 9 7 0 1.890978 7.721231 8.747831 10 7 0 -0.116454 9.160991 15.935333 11 6 0 5.139595 7.442900 1.429937 12 6 0 4.892680 5.982993 2.900734 13 6 0 4.428727 7.546247 4.818434 14 6 0 2.933028 7.315283 5.139484 15 6 0 2.023393 8.094935 4.132475 16 6 0 1.200377 7.391784 3.247519 17 6 0 0.433768 8.101281 2.335447 18 6 0 0.406900 9.497976 2.325285 19 6 0 1.252965 10.178780 3.177276 20 6 0 2.057625 9.486811 4.038905 21 6 0 2.582347 7.838039 6.474529 22 6 0 2.215812 7.116934 7.596726 23 6 0 1.756129 5.499255 9.344248 24 6 0 1.640003 6.842447 9.726898 25 6 0 1.265420 7.317473 11.067668 26 6 0 1.061433 6.429078 12.131485 27 6 0 0.705812 6.899096 13.385344 28 6 0 0.549587 8.275700 13.592404 29 6 0 0.753400 9.173304 12.535710 30 6 0 1.108289 8.692876 11.286394 31 6 0 0.182261 8.764378 14.884824 32 1 0 5.319720 7.913527 0.472844 33 1 0 4.804463 5.067711 3.467794 34 1 0 1.182467 6.309114 3.206032 35 1 0 -0.322574 9.997911 1.688755 36 1 0 2.599810 8.915533 6.602660 37 1 0 1.593511 4.616948 9.948377 38 1 0 1.182707 5.360141 11.993187 39 1 0 0.549813 6.207028 14.205498 40 1 0 0.632130 10.238553 12.699460 41 1 0 1.267566 9.378795 10.462032 42 1 0 4.684208 8.594203 4.960711 43 1 0 5.018554 6.927894 5.499762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789773 4.946496 4.242478 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826890 5.653931 5.607043 4.196451 4.772316 7 N 6.504103 5.406178 3.606358 4.006904 4.651476 8 N 5.303320 5.472742 3.704687 2.860174 3.635297 9 N 2.600210 7.603634 4.751534 4.200938 4.248525 10 N 9.343997 14.553728 11.586849 11.713156 11.624731 11 C 7.254944 5.491432 4.846719 4.597262 5.174357 12 C 5.560370 5.615789 4.974259 3.037940 3.743545 13 C 4.270028 5.826953 2.988030 2.349844 3.198104 14 C 3.327670 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633508 2.789473 2.479145 17 C 6.300825 1.344499 4.095220 4.176009 3.810436 18 C 7.038342 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881537 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800373 2.877276 2.392822 2.688777 22 C 1.770325 6.631974 4.189151 2.863389 2.976874 23 C 1.686710 8.355104 6.609419 4.428839 4.357956 24 C 2.559288 8.494385 6.074200 4.894455 4.864183 25 C 3.990160 9.714690 7.077527 6.353435 6.299854 26 C 4.678320 10.780854 8.432082 7.298179 7.209896 27 C 6.056614 11.954313 9.446303 8.638191 8.542798 28 C 6.761471 12.167618 9.300132 9.129926 9.053251 29 C 6.313117 11.240664 8.095702 8.401743 8.354750 30 C 5.005044 9.988017 6.893930 7.018711 6.987718 31 C 8.185463 13.474506 10.544046 10.554460 10.470598 32 H 8.299342 5.783216 5.418785 5.614551 6.129821 33 H 4.998367 5.999723 5.571268 2.733764 3.436556 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022214 2.593386 4.539904 6.106567 5.794906 36 H 3.757855 6.092567 2.208852 3.374673 3.653031 37 H 2.419920 9.119176 7.677191 5.200577 5.084314 38 H 4.389065 10.812238 8.817687 7.140877 7.037307 39 H 6.743096 12.805309 10.473007 9.421048 9.308714 40 H 7.148502 11.603029 8.227714 9.034590 9.001413 41 H 4.958647 9.327605 5.952225 6.590138 6.592746 42 H 4.932643 6.229570 2.322685 3.301710 4.062094 43 H 3.922621 6.719985 3.883145 2.526593 3.471118 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010587 6.935823 6.035553 0.000000 10 N 15.565082 14.363217 13.535500 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011401 15.523672 12 C 1.319322 2.206055 1.346414 6.798546 14.321029 13 C 3.592228 2.428781 1.439948 4.680913 12.118230 14 C 4.339680 3.387381 2.478443 3.777675 11.369096 15 C 4.483502 3.303906 2.948100 4.632354 12.042545 16 C 4.463538 3.851722 3.561357 5.553278 12.878073 17 C 5.171849 4.474292 4.550278 6.586847 13.652202 18 C 5.876914 4.697256 5.042635 6.827035 13.624275 19 C 5.854318 4.226506 4.602374 6.121902 12.871644 20 C 5.189069 3.492218 3.579957 5.031801 12.097841 21 C 5.767081 4.600303 3.769000 2.378978 9.926759 22 C 6.742134 5.841304 4.853709 1.340050 8.896628 23 C 8.464720 7.974433 6.819447 2.304578 7.768994 24 C 8.872239 8.023576 7.007089 1.339337 6.856052 25 C 10.294596 9.331479 8.370362 2.436388 5.385378 26 C 11.290506 10.497964 9.456709 3.715767 4.829081 27 C 12.609334 11.719673 10.723705 4.856650 3.506385 28 C 13.016550 11.902432 11.022960 5.057337 2.591653 29 C 12.170102 10.893294 10.112869 4.213149 3.509164 30 C 10.800828 9.571884 8.762050 2.828604 4.830296 31 C 14.420519 13.253682 12.404929 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959277 16.437661 33 H 2.150117 3.232440 2.133300 6.588502 14.014632 34 H 4.277647 4.211286 3.686122 5.762604 13.109367 35 H 6.717952 5.603372 6.057380 7.740389 14.272627 36 H 6.272694 4.752944 4.177877 2.555496 9.723020 37 H 9.182682 8.872570 7.665648 3.341612 7.708174 38 H 11.137344 10.558512 9.431905 4.075381 5.628036 39 H 13.407437 12.625552 11.581720 5.820453 3.487425 40 H 12.668305 11.238217 10.563721 4.851493 3.491760 41 H 10.205719 8.824088 8.119712 2.464680 5.649777 42 H 4.203875 2.493749 2.050606 4.786072 11.992077 43 H 3.978747 3.228537 2.077084 4.578326 11.842980 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318097 3.259944 1.547105 0.000000 15 C 4.176072 3.769654 2.560709 1.565043 0.000000 16 C 4.338624 3.967122 3.593589 2.566605 1.398186 17 C 4.837171 4.968761 4.736347 3.837540 2.399219 18 C 5.236734 5.727867 5.118606 4.366370 2.801340 19 C 5.064003 5.561351 4.439493 3.856486 2.418341 20 C 4.525796 4.648625 3.161579 2.587110 1.395438 21 C 5.669529 4.642289 2.497381 1.476007 2.421496 22 C 6.832573 5.523024 3.577738 2.567447 3.604796 23 C 8.823940 7.182676 5.640563 4.728963 5.828514 24 C 9.024813 7.610196 5.689054 4.789557 5.745719 25 C 10.388014 9.035301 7.007979 6.158270 7.019678 26 C 11.497059 10.004210 8.128189 7.292209 8.227066 27 C 12.762677 11.326790 9.363271 8.551486 9.422401 28 C 13.026409 11.765661 9.620935 8.834877 9.575753 29 C 12.065289 10.961044 8.701246 7.931405 8.566803 30 C 10.722109 9.590849 7.360338 6.558349 7.236955 31 C 14.399842 13.173555 10.993112 10.229284 10.929361 32 H 1.081648 3.131129 4.451170 5.275578 4.928648 33 H 3.147490 1.080315 2.847551 3.368738 4.164161 34 H 4.483174 3.737010 3.829954 2.795546 2.180507 35 H 6.035757 6.692334 6.195193 5.450043 3.885440 36 H 5.947792 5.249886 2.898853 2.193792 2.665981 37 H 9.650106 7.900625 6.552523 5.674572 6.790133 38 H 11.470706 9.839947 8.172686 7.338900 8.365205 39 H 13.631157 12.112324 10.244826 9.439309 10.353813 40 H 12.455323 11.501179 9.152772 8.425728 8.940020 41 H 10.015939 9.046886 6.723196 5.946542 6.502528 42 H 3.741557 3.332475 1.087991 2.175829 2.831110 43 H 4.104067 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670940 4.970331 4.256548 2.987649 22 C 4.474624 5.641425 6.060497 5.462007 4.277784 23 C 6.407858 7.592264 8.189996 7.757749 6.643657 24 C 6.517469 7.594288 7.959664 7.360602 6.286520 25 C 7.820773 8.806684 9.051017 8.393183 7.398454 26 C 8.937056 9.957539 10.296024 9.709521 8.708156 27 C 10.161832 11.118429 11.365229 10.735938 9.791812 28 C 10.402956 11.258904 11.334121 10.610907 9.747323 29 C 9.468056 10.261420 10.221460 9.425541 8.602033 30 C 8.144006 8.995800 9.024501 8.245401 7.352392 31 C 11.762119 12.569399 12.582951 11.841183 11.030541 32 H 4.993998 5.232310 5.484323 5.383662 5.082645 33 H 4.294098 5.439460 6.345954 6.230615 5.234476 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854261 4.841904 3.891406 2.682007 37 H 7.263317 8.452353 9.129294 8.769137 7.671560 38 H 8.978563 10.067110 10.544757 10.047114 9.003638 39 H 11.041023 12.020805 12.328432 11.742696 10.788424 40 H 9.887679 10.583952 10.403014 9.542589 8.809220 41 H 7.483443 8.268533 8.183007 7.328564 6.472435 42 H 4.064225 5.020082 5.104668 4.179109 2.923254 43 H 4.457160 5.692977 6.160356 5.490161 4.177232 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729669 3.019248 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216437 4.264430 2.793727 29 C 6.470386 5.546248 4.968856 3.756113 2.421038 30 C 5.104669 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596903 7.811434 9.860512 10.016239 11.359706 33 H 4.653276 5.286635 6.634101 7.234631 8.680112 34 H 3.870446 4.582420 6.217931 6.558619 7.926474 35 H 6.000604 7.046102 9.119511 8.855529 9.882838 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209232 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950941 6.187928 5.914539 4.624443 3.405366 41 H 4.472444 3.771626 4.066813 2.666870 2.148453 42 H 2.698378 3.901779 6.112917 5.920504 7.114286 43 H 2.777344 3.505475 5.240658 5.412077 6.726021 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500420 13.749541 13.964533 12.959593 11.630838 33 H 9.535363 10.886263 11.441281 10.746819 9.377315 34 H 8.927080 10.207531 10.589841 9.768858 8.424968 35 H 11.122169 12.143740 12.059168 10.931336 9.791076 36 H 6.254356 7.325166 7.312272 6.219064 4.920526 37 H 2.886673 4.220065 5.268319 5.306643 4.317282 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320593 9.469713 9.576150 8.553783 7.267131 43 H 7.738693 8.987935 9.342328 8.528656 7.203502 31 32 33 34 35 31 C 0.000000 32 H 15.323922 0.000000 33 H 12.859964 4.163398 0.000000 34 H 11.975931 5.211652 3.837767 0.000000 35 H 13.263208 6.136658 7.332009 4.263156 0.000000 36 H 8.629115 6.780602 5.430803 4.509919 5.818791 37 H 6.600099 10.702233 7.246472 6.963591 10.042286 38 H 4.577257 12.504118 9.267414 8.838250 11.399829 39 H 2.671444 14.637279 11.605964 11.018119 13.107277 40 H 2.674208 13.299225 11.374078 10.289245 11.054637 41 H 4.595268 10.878916 8.945080 7.879069 8.937686 42 H 10.898830 4.583465 3.831372 4.534614 6.143611 43 H 10.716426 5.131479 2.763152 4.512168 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611110 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541645 6.332074 4.959925 4.304430 0.000000 41 H 4.109043 4.800549 4.301304 4.958711 2.479728 42 H 2.672819 7.088567 8.495610 10.404706 8.888839 43 H 3.319250 6.071372 7.702995 9.812193 9.057419 41 42 43 41 H 0.000000 42 H 6.523308 0.000000 43 H 6.685876 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168478 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5279692214 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000014 0.000007 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1697 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1948 1832. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000853 0.000000125 0.000000300 2 9 -0.000001272 -0.000001454 0.000000621 3 9 -0.000001355 -0.000000093 -0.000000587 4 8 0.000000132 -0.000000114 -0.000000067 5 1 0.000000060 -0.000000343 0.000000323 6 7 -0.000000451 0.000000176 -0.000000496 7 7 -0.000001666 0.000000272 -0.000000813 8 7 -0.000000146 0.000000280 -0.000000602 9 7 0.000000429 0.000000135 -0.000000017 10 7 0.000001737 0.000000445 0.000000359 11 6 -0.000001279 0.000000254 -0.000000618 12 6 -0.000001153 0.000000366 -0.000000550 13 6 -0.000000526 0.000000490 -0.000000535 14 6 -0.000000295 0.000000130 -0.000000178 15 6 -0.000000793 -0.000000498 0.000000084 16 6 -0.000000837 -0.000000712 0.000000239 17 6 -0.000001258 -0.000001064 0.000000360 18 6 -0.000001657 -0.000001124 0.000000211 19 6 -0.000001752 -0.000000789 -0.000000115 20 6 -0.000001214 -0.000000285 -0.000000157 21 6 -0.000000190 0.000000067 -0.000000212 22 6 0.000000291 0.000000121 0.000000150 23 6 0.000001271 0.000000196 0.000000326 24 6 0.000000862 0.000000167 0.000000329 25 6 0.000001102 0.000000278 0.000000229 26 6 0.000001639 0.000000326 0.000000372 27 6 0.000001779 0.000000412 0.000000466 28 6 0.000001439 0.000000329 0.000000281 29 6 0.000000892 0.000000290 0.000000186 30 6 0.000000758 0.000000171 0.000000084 31 6 0.000001585 0.000000419 0.000000373 32 1 -0.000001652 0.000000138 -0.000000826 33 1 -0.000000086 0.000000353 -0.000000304 34 1 -0.000000535 -0.000000775 0.000000419 35 1 -0.000002027 -0.000001423 0.000000324 36 1 -0.000000481 0.000000107 -0.000000260 37 1 0.000001653 0.000000196 0.000000521 38 1 0.000001917 0.000000338 0.000000519 39 1 0.000002204 0.000000428 0.000000574 40 1 0.000000618 0.000000264 0.000000044 41 1 0.000000333 0.000000183 -0.000000011 42 1 -0.000000751 0.000000531 -0.000000773 43 1 -0.000000178 0.000000686 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000048 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 DE= 3.05D-11 DEPred=-6.62D-12 R=-4.60D+00 Trust test=-4.60D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 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 --- 0.00080 0.00272 0.00385 0.00513 0.00711 Eigenvalues --- 0.01183 0.01513 0.01563 0.01696 0.01798 Eigenvalues --- 0.01825 0.01870 0.01885 0.02033 0.02071 Eigenvalues --- 0.02075 0.02101 0.02138 0.02143 0.02175 Eigenvalues --- 0.02182 0.02184 0.02209 0.02216 0.02238 Eigenvalues --- 0.02311 0.02410 0.02465 0.02502 0.02527 Eigenvalues --- 0.02570 0.03713 0.04307 0.04747 0.05170 Eigenvalues --- 0.05515 0.06333 0.06545 0.07114 0.07425 Eigenvalues --- 0.07700 0.08395 0.09400 0.12023 0.12706 Eigenvalues --- 0.15210 0.15723 0.15825 0.15923 0.15948 Eigenvalues --- 0.15995 0.16003 0.16005 0.16039 0.16110 Eigenvalues --- 0.16242 0.16515 0.18880 0.21046 0.22025 Eigenvalues --- 0.22542 0.22945 0.23072 0.23657 0.23709 Eigenvalues --- 0.23935 0.24258 0.24465 0.24826 0.24977 Eigenvalues --- 0.25067 0.25148 0.25410 0.25858 0.26276 Eigenvalues --- 0.27458 0.28547 0.32165 0.33270 0.34357 Eigenvalues --- 0.34423 0.34807 0.34962 0.35215 0.35330 Eigenvalues --- 0.35365 0.35390 0.35448 0.35553 0.35797 Eigenvalues --- 0.35836 0.35923 0.36476 0.36964 0.40069 Eigenvalues --- 0.40327 0.40810 0.41262 0.41903 0.42477 Eigenvalues --- 0.43185 0.44358 0.44842 0.45563 0.46018 Eigenvalues --- 0.46394 0.46617 0.46965 0.47273 0.48733 Eigenvalues --- 0.49134 0.50939 0.51663 0.52421 0.52502 Eigenvalues --- 0.53558 0.54425 0.55206 0.56572 0.57313 Eigenvalues --- 0.60141 0.66064 1.27012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.79219300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.99165194D-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 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 -0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 -0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 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A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 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0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00000 -0.00000 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 0.00000 0.00000 -0.00000 -0.00000 -1.95968 D48 1.19423 0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00000 -0.00000 2.22541 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 -0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08477 D72 -3.11468 -0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 -0.00000 0.00000 -0.00000 -0.00000 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08501 -0.00000 0.00000 -0.00004 -0.00004 -3.08504 D80 0.05690 -0.00000 0.00000 -0.00003 -0.00003 0.05687 D81 0.06757 -0.00000 0.00000 -0.00004 -0.00004 0.06753 D82 -3.07371 -0.00000 0.00000 -0.00004 -0.00004 -3.07375 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 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 0.000023 0.000004 NO Predicted change in Energy=-1.057008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197588 5.351221 7.723073 2 9 0 -0.351442 7.412385 1.488947 3 9 0 2.969376 10.153674 4.811159 4 8 0 2.744503 5.923787 5.048023 5 1 0 1.798217 5.735787 4.992918 6 7 0 5.145905 6.096516 1.610942 7 7 0 4.904094 8.155165 2.515769 8 7 0 4.750341 7.200307 3.458162 9 7 0 1.890978 7.721233 8.747829 10 7 0 -0.116457 9.160984 15.935332 11 6 0 5.139601 7.442879 1.429935 12 6 0 4.892689 5.982991 2.900750 13 6 0 4.428726 7.546268 4.818429 14 6 0 2.933029 7.315293 5.139482 15 6 0 2.023387 8.094940 4.132474 16 6 0 1.200374 7.391783 3.247520 17 6 0 0.433759 8.101276 2.335450 18 6 0 0.406882 9.497970 2.325288 19 6 0 1.252944 10.178780 3.177278 20 6 0 2.057610 9.486816 4.038905 21 6 0 2.582347 7.838047 6.474528 22 6 0 2.215816 7.116938 7.596725 23 6 0 1.756143 5.499256 9.344246 24 6 0 1.640008 6.842447 9.726896 25 6 0 1.265422 7.317471 11.067666 26 6 0 1.061398 6.429072 12.131473 27 6 0 0.705776 6.899089 13.385332 28 6 0 0.549587 8.275696 13.592403 29 6 0 0.753435 9.173304 12.535718 30 6 0 1.108325 8.692877 11.286403 31 6 0 0.182260 8.764373 14.884823 32 1 0 5.319726 7.913496 0.472837 33 1 0 4.804477 5.067716 3.467822 34 1 0 1.182471 6.309113 3.206033 35 1 0 -0.322597 9.997901 1.688760 36 1 0 2.599803 8.915541 6.602660 37 1 0 1.593534 4.616947 9.948375 38 1 0 1.182642 5.360134 11.993168 39 1 0 0.549749 6.207019 14.205479 40 1 0 0.632193 10.238555 12.699477 41 1 0 1.267630 9.378799 10.462048 42 1 0 4.684197 8.594228 4.960693 43 1 0 5.018558 6.927928 5.499766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043456 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946495 4.242478 0.000000 5 H 2.785881 4.439575 4.574099 0.966353 0.000000 6 N 6.826872 5.653956 5.607067 4.196438 4.772305 7 N 6.504098 5.406176 3.606382 4.006893 4.651465 8 N 5.303312 5.472748 3.704702 2.860165 3.635289 9 N 2.600210 7.603631 4.751535 4.200939 4.248525 10 N 9.343998 14.553723 11.586847 11.713157 11.624731 11 C 7.254933 5.491445 4.846748 4.597249 5.174346 12 C 5.560350 5.615804 4.974273 3.037925 3.743532 13 C 4.270030 5.826953 2.988030 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950414 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018855 2.345450 3.633508 2.789473 2.479144 17 C 6.300823 1.344499 4.095220 4.176008 3.810435 18 C 7.038340 2.371536 3.629860 5.064834 4.817269 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800372 2.877276 2.392823 2.688777 22 C 1.770325 6.631972 4.189152 2.863390 2.976874 23 C 1.686710 8.355100 6.609419 4.428840 4.357956 24 C 2.559289 8.494381 6.074201 4.894456 4.864183 25 C 3.990160 9.714686 7.077527 6.353436 6.299854 26 C 4.678321 10.780834 8.432084 7.298180 7.209890 27 C 6.056615 11.954295 9.446304 8.638192 8.542794 28 C 6.761472 12.167613 9.300130 9.129927 9.053252 29 C 6.313117 11.240673 8.095698 8.401744 8.354755 30 C 5.005045 9.988028 6.893926 7.018712 6.987724 31 C 8.185463 13.474501 10.544044 10.554461 10.470598 32 H 8.299332 5.783229 5.418818 5.614538 6.129810 33 H 4.998340 5.999743 5.571277 2.733749 3.436544 34 H 4.727755 2.553131 4.533223 2.445679 1.975045 35 H 8.022213 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092567 2.208853 3.374674 3.653032 37 H 2.419919 9.119173 7.677192 5.200578 5.084314 38 H 4.389066 10.812206 8.817692 7.140879 7.037297 39 H 6.743097 12.805281 10.473009 9.421049 9.308706 40 H 7.148502 11.603049 8.227708 9.034590 9.001421 41 H 4.958648 9.327632 5.952219 6.590139 6.592757 42 H 4.932652 6.229561 2.322681 3.301711 4.062093 43 H 3.922622 6.719990 3.883139 2.526598 3.471122 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010582 6.935831 6.035553 0.000000 10 N 15.565075 14.363227 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523678 12 C 1.319322 2.206055 1.346414 6.798536 14.321016 13 C 3.592228 2.428781 1.439948 4.680915 12.118231 14 C 4.339681 3.387381 2.478443 3.777675 11.369095 15 C 4.483519 3.303913 2.948108 4.632353 12.042543 16 C 4.463555 3.851721 3.561362 5.553276 12.878070 17 C 5.171876 4.474295 4.550286 6.586845 13.652198 18 C 5.876948 4.697268 5.042647 6.827033 13.624270 19 C 5.854352 4.226525 4.602389 6.121901 12.871640 20 C 5.189096 3.492237 3.579970 5.031800 12.097839 21 C 5.767081 4.600310 3.769001 2.378978 9.926758 22 C 6.742127 5.841307 4.853706 1.340050 8.896628 23 C 8.464703 7.974432 6.819441 2.304577 7.768996 24 C 8.872228 8.023581 7.007086 1.339337 6.856053 25 C 10.294587 9.331485 8.370361 2.436388 5.385378 26 C 11.290499 10.497975 9.456713 3.715767 4.829081 27 C 12.609327 11.719685 10.723709 4.856651 3.506385 28 C 13.016542 11.902441 11.022959 5.057337 2.591653 29 C 12.170093 10.893299 10.112863 4.213148 3.509165 30 C 10.800819 9.571887 8.762043 2.828602 4.830296 31 C 14.420511 13.253692 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121699 8.959285 16.437672 33 H 2.150117 3.232440 2.133300 6.588483 14.014608 34 H 4.277654 4.211277 3.686121 5.762601 13.109365 35 H 6.717989 5.603385 6.057393 7.740387 14.272622 36 H 6.272701 4.752958 4.177882 2.555496 9.723018 37 H 9.182660 8.872566 7.665640 3.341613 7.708177 38 H 11.137339 10.558527 9.431915 4.075383 5.628036 39 H 13.407431 12.625566 11.581727 5.820453 3.487425 40 H 12.668295 11.238219 10.563711 4.851491 3.491761 41 H 10.205708 8.824087 8.119699 2.464677 5.649777 42 H 4.203875 2.493749 2.050607 4.786084 11.992089 43 H 3.978745 3.228537 2.077084 4.578319 11.842971 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318099 3.259941 1.547105 0.000000 15 C 4.176086 3.769664 2.560709 1.565043 0.000000 16 C 4.338633 3.967132 3.593589 2.566605 1.398186 17 C 4.837189 4.968777 4.736347 3.837540 2.399219 18 C 5.236763 5.727887 5.118606 4.366370 2.801340 19 C 5.064036 5.561372 4.439492 3.856486 2.418341 20 C 4.525823 4.648641 3.161579 2.587111 1.395438 21 C 5.669535 4.642284 2.497381 1.476007 2.421496 22 C 6.832573 5.523012 3.577740 2.567447 3.604795 23 C 8.823933 7.182657 5.640566 4.728964 5.828513 24 C 9.024812 7.610182 5.689056 4.789557 5.745718 25 C 10.388015 9.035288 7.007982 6.158270 7.019676 26 C 11.497063 10.004201 8.128200 7.292211 8.227060 27 C 12.762681 11.326780 9.363281 8.551487 9.422396 28 C 13.026413 11.765648 9.620936 8.834877 9.575751 29 C 12.065291 10.961028 8.701239 7.931403 8.566806 30 C 10.722110 9.590832 7.360330 6.558348 7.236958 31 C 14.399847 13.173543 10.993113 10.229283 10.929359 32 H 1.081648 3.131129 4.451170 5.275580 4.928663 33 H 3.147490 1.080315 2.847551 3.368733 4.164169 34 H 4.483172 3.737013 3.829954 2.795545 2.180507 35 H 6.035788 6.692356 6.195192 5.450043 3.885440 36 H 5.947805 5.249886 2.898853 2.193792 2.665981 37 H 9.650093 7.900602 6.552524 5.674572 6.790133 38 H 11.470712 9.839942 8.172705 7.338904 8.365196 39 H 13.631163 12.112317 10.244840 9.439311 10.353805 40 H 12.455324 11.501161 9.152758 8.425725 8.940025 41 H 10.015938 9.046866 6.723179 5.946539 6.502535 42 H 3.741557 3.332475 1.087991 2.175829 2.831103 43 H 4.104065 2.768327 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670940 4.970331 4.256548 2.987649 22 C 4.474622 5.641423 6.060495 5.462006 4.277783 23 C 6.407855 7.592261 8.189994 7.757748 6.643656 24 C 6.517466 7.594284 7.959661 7.360600 6.286519 25 C 7.820770 8.806680 9.051014 8.393180 7.398453 26 C 8.937044 9.957523 10.296009 9.709511 8.708151 27 C 10.161821 11.118414 11.365215 10.735928 9.791807 28 C 10.402953 11.258900 11.334117 10.610904 9.747321 29 C 9.468062 10.261428 10.221468 9.425545 8.602034 30 C 8.144013 8.995809 9.024510 8.245407 7.352394 31 C 11.762116 12.569395 12.582946 11.841179 11.030539 32 H 4.994008 5.232329 5.484357 5.383701 5.082675 33 H 4.294110 5.439478 6.345973 6.230632 5.234488 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854261 4.841904 3.891406 2.682008 37 H 7.263315 8.452351 9.129293 8.769136 7.671559 38 H 8.978545 10.067084 10.544733 10.047099 9.003631 39 H 11.041007 12.020783 12.328411 11.742682 10.788417 40 H 9.887691 10.583968 10.403030 9.542598 8.809224 41 H 7.483459 8.268554 8.183028 7.328578 6.472441 42 H 4.064217 5.020072 5.104658 4.179100 2.923246 43 H 4.457164 5.692980 6.160356 5.490158 4.177229 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729671 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470383 5.546247 4.968858 3.756113 2.421038 30 C 5.104666 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596911 7.811437 9.860507 10.016241 11.359711 33 H 4.653265 5.286617 6.634073 7.234607 8.680089 34 H 3.870446 4.582419 6.217928 6.558616 7.926471 35 H 6.000604 7.046101 9.119509 8.855526 9.882833 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209236 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652971 3.404579 40 H 6.950938 6.187926 5.914541 4.624443 3.405366 41 H 4.472440 3.771624 4.066814 2.666870 2.148453 42 H 2.698385 3.901789 6.112929 5.920517 7.114300 43 H 2.777337 3.505470 5.240657 5.412073 6.726016 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500427 13.749549 13.964542 12.959600 11.630845 33 H 9.535344 10.886243 11.441257 10.746792 9.377288 34 H 8.927068 10.207519 10.589838 9.768863 8.424975 35 H 11.122151 12.143723 12.059163 10.931346 9.791087 36 H 6.254358 7.325167 7.312271 6.219060 4.920522 37 H 2.886674 4.220067 5.268321 5.306647 4.317285 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320617 9.469735 9.576163 8.553785 7.267132 43 H 7.738702 8.987940 9.342321 8.528635 7.203481 31 32 33 34 35 31 C 0.000000 32 H 15.323932 0.000000 33 H 12.859940 4.163398 0.000000 34 H 11.975928 5.211649 3.837776 0.000000 35 H 13.263203 6.136695 7.332030 4.263156 0.000000 36 H 8.629113 6.780620 5.430796 4.509919 5.818792 37 H 6.600102 10.702222 7.246441 6.963589 10.042284 38 H 4.577257 12.504125 9.267400 8.838229 11.399800 39 H 2.671444 14.637288 11.605947 11.018102 13.107251 40 H 2.674208 13.299233 11.374049 10.289256 11.054657 41 H 4.595268 10.878922 8.945050 7.879085 8.937712 42 H 10.898841 4.583464 3.831373 4.534608 6.143601 43 H 10.716417 5.131478 2.763154 4.512174 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611115 2.214122 0.000000 39 H 8.327165 4.662698 2.451956 0.000000 40 H 6.541639 6.332078 4.959925 4.304430 0.000000 41 H 4.109035 4.800553 4.301304 4.958711 2.479728 42 H 2.672825 7.088578 8.495643 10.404734 8.888832 43 H 3.319240 6.071371 7.703018 9.812207 9.057388 41 42 43 41 H 0.000000 42 H 6.523296 0.000000 43 H 6.685841 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168467 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5275677639 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000024 -0.000013 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 3.33D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1697 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2799 1230. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000894 0.000000128 0.000000333 2 9 -0.000001261 -0.000001451 0.000000615 3 9 -0.000001290 -0.000000043 -0.000000532 4 8 0.000000028 -0.000000075 0.000000160 5 1 0.000000078 -0.000000346 0.000000336 6 7 -0.000001184 0.000000298 -0.000000705 7 7 -0.000000814 0.000000217 -0.000000749 8 7 -0.000001268 0.000000343 -0.000000594 9 7 0.000000458 0.000000127 -0.000000055 10 7 0.000001756 0.000000443 0.000000344 11 6 -0.000001344 0.000000281 -0.000000819 12 6 0.000000127 0.000000354 -0.000000270 13 6 -0.000000615 0.000000265 -0.000000418 14 6 -0.000000413 0.000000194 -0.000000214 15 6 -0.000000715 -0.000000627 0.000000122 16 6 -0.000000876 -0.000000669 0.000000182 17 6 -0.000001294 -0.000001123 0.000000373 18 6 -0.000001670 -0.000001172 0.000000165 19 6 -0.000001710 -0.000000658 -0.000000094 20 6 -0.000001283 -0.000000328 -0.000000218 21 6 -0.000000201 0.000000005 -0.000000253 22 6 0.000000286 0.000000180 0.000000117 23 6 0.000001215 0.000000191 0.000000255 24 6 0.000000894 0.000000179 0.000000367 25 6 0.000001110 0.000000302 0.000000238 26 6 0.000001652 0.000000322 0.000000363 27 6 0.000001797 0.000000429 0.000000481 28 6 0.000001463 0.000000302 0.000000248 29 6 0.000000880 0.000000295 0.000000176 30 6 0.000000746 0.000000154 0.000000074 31 6 0.000001541 0.000000431 0.000000409 32 1 -0.000001690 0.000000133 -0.000000831 33 1 -0.000000082 0.000000384 -0.000000322 34 1 -0.000000544 -0.000000771 0.000000416 35 1 -0.000002052 -0.000001413 0.000000311 36 1 -0.000000485 0.000000106 -0.000000270 37 1 0.000001642 0.000000194 0.000000522 38 1 0.000001933 0.000000332 0.000000514 39 1 0.000002211 0.000000429 0.000000576 40 1 0.000000606 0.000000266 0.000000043 41 1 0.000000319 0.000000184 -0.000000013 42 1 -0.000000765 0.000000524 -0.000000739 43 1 -0.000000078 0.000000685 -0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002211 RMS 0.000000781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000050 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 36 DE= 9.09D-12 DEPred=-1.06D-11 R=-8.60D-01 Trust test=-8.60D-01 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00276 0.00422 0.00510 0.00704 Eigenvalues --- 0.01183 0.01513 0.01562 0.01699 0.01796 Eigenvalues --- 0.01825 0.01855 0.01876 0.02033 0.02070 Eigenvalues --- 0.02075 0.02099 0.02138 0.02143 0.02175 Eigenvalues --- 0.02182 0.02184 0.02209 0.02216 0.02235 Eigenvalues --- 0.02311 0.02410 0.02467 0.02499 0.02524 Eigenvalues --- 0.02560 0.03772 0.04366 0.04746 0.05142 Eigenvalues --- 0.05519 0.06338 0.06554 0.07113 0.07415 Eigenvalues --- 0.07697 0.08395 0.09436 0.11992 0.12672 Eigenvalues --- 0.15152 0.15727 0.15836 0.15924 0.15949 Eigenvalues --- 0.15995 0.16003 0.16005 0.16040 0.16114 Eigenvalues --- 0.16253 0.16505 0.18814 0.21129 0.22025 Eigenvalues --- 0.22552 0.22941 0.23063 0.23638 0.23711 Eigenvalues --- 0.23932 0.24254 0.24479 0.24800 0.24970 Eigenvalues --- 0.25059 0.25149 0.25424 0.25860 0.26285 Eigenvalues --- 0.27479 0.28616 0.32170 0.33340 0.34354 Eigenvalues --- 0.34448 0.34811 0.34962 0.35217 0.35330 Eigenvalues --- 0.35365 0.35391 0.35448 0.35554 0.35800 Eigenvalues --- 0.35843 0.35927 0.36518 0.37023 0.40175 Eigenvalues --- 0.40391 0.40870 0.41269 0.41920 0.42478 Eigenvalues --- 0.43175 0.44376 0.44880 0.45564 0.46049 Eigenvalues --- 0.46386 0.46610 0.46900 0.47290 0.48784 Eigenvalues --- 0.49172 0.50881 0.51674 0.52429 0.52522 Eigenvalues --- 0.53567 0.54423 0.55223 0.56640 0.57301 Eigenvalues --- 0.60162 0.66359 1.27028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.65520526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.48791080D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84156 -0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09306 0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09584 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 -0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 -0.00000 0.00000 -0.00001 -0.00001 3.13473 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 -0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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 0.000034 0.000004 NO Predicted change in Energy=-1.224133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197566 5.351218 7.723073 2 9 0 -0.351429 7.412404 1.488932 3 9 0 2.969395 10.153665 4.811162 4 8 0 2.744484 5.923779 5.048025 5 1 0 1.798196 5.735788 4.992918 6 7 0 5.145889 6.096527 1.610931 7 7 0 4.904104 8.155166 2.515785 8 7 0 4.750336 7.200298 3.458166 9 7 0 1.890974 7.721232 8.747831 10 7 0 -0.116447 9.160987 15.935337 11 6 0 5.139600 7.442893 1.429942 12 6 0 4.892675 5.982988 2.900738 13 6 0 4.428723 7.546245 4.818437 14 6 0 2.933022 7.315283 5.139483 15 6 0 2.023392 8.094938 4.132472 16 6 0 1.200377 7.391789 3.247513 17 6 0 0.433773 8.101288 2.335439 18 6 0 0.406908 9.497982 2.325276 19 6 0 1.252972 10.178785 3.177271 20 6 0 2.057627 9.486814 4.038903 21 6 0 2.582341 7.838040 6.474528 22 6 0 2.215806 7.116935 7.596726 23 6 0 1.756124 5.499255 9.344248 24 6 0 1.640000 6.842448 9.726898 25 6 0 1.265420 7.317473 11.067669 26 6 0 1.061455 6.429078 12.131491 27 6 0 0.705836 6.899095 13.385351 28 6 0 0.549591 8.275698 13.592407 29 6 0 0.753381 9.173302 12.535707 30 6 0 1.108269 8.692874 11.286391 31 6 0 0.182267 8.764375 14.884827 32 1 0 5.319730 7.913519 0.472849 33 1 0 4.804454 5.067707 3.467799 34 1 0 1.182466 6.309119 3.206025 35 1 0 -0.322562 9.997920 1.688744 36 1 0 2.599804 8.915535 6.602660 37 1 0 1.593505 4.616949 9.948376 38 1 0 1.182746 5.360144 11.993196 39 1 0 0.549854 6.207029 14.205509 40 1 0 0.632097 10.238549 12.699455 41 1 0 1.267530 9.378793 10.462025 42 1 0 4.684205 8.594201 4.960713 43 1 0 5.018547 6.927891 5.499767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043464 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789773 4.946496 4.242478 0.000000 5 H 2.785882 4.439577 4.574098 0.966353 0.000000 6 N 6.826886 5.653929 5.607046 4.196450 4.772317 7 N 6.504101 5.406177 3.606362 4.006904 4.651477 8 N 5.303317 5.472740 3.704690 2.860174 3.635297 9 N 2.600210 7.603641 4.751534 4.200938 4.248525 10 N 9.343997 14.553741 11.586850 11.713156 11.624732 11 C 7.254942 5.491431 4.846723 4.597261 5.174358 12 C 5.560365 5.615786 4.974261 3.037938 3.743544 13 C 4.270026 5.826952 2.988031 2.349844 3.198104 14 C 3.327670 4.911575 2.857538 1.407194 1.950415 15 C 4.522251 3.618553 2.365142 2.464171 2.521244 16 C 5.018860 2.345450 3.633508 2.789473 2.479146 17 C 6.300829 1.344499 4.095220 4.176008 3.810437 18 C 7.038346 2.371536 3.629860 5.064834 4.817271 19 C 6.697909 3.616276 2.369882 4.881537 4.830535 20 C 5.540384 4.075424 1.368355 3.766340 3.879130 21 C 2.809128 5.800374 2.877275 2.392822 2.688776 22 C 1.770326 6.631978 4.189151 2.863389 2.976874 23 C 1.686710 8.355112 6.609419 4.428838 4.357957 24 C 2.559288 8.494394 6.074200 4.894455 4.864184 25 C 3.990159 9.714701 7.077527 6.353434 6.299855 26 C 4.678320 10.780873 8.432081 7.298178 7.209900 27 C 6.056613 11.954333 9.446302 8.638190 8.542802 28 C 6.761470 12.167630 9.300133 9.129926 9.053252 29 C 6.313116 11.240668 8.095704 8.401743 8.354748 30 C 5.005044 9.988019 6.893931 7.018711 6.987716 31 C 8.185462 13.474519 10.544047 10.554460 10.470599 32 H 8.299340 5.783215 5.418790 5.614551 6.129823 33 H 4.998360 5.999720 5.571269 2.733761 3.436554 34 H 4.727761 2.553132 4.533223 2.445680 1.975049 35 H 8.022220 2.593386 4.539904 6.106567 5.794907 36 H 3.757855 6.092568 2.208852 3.374673 3.653031 37 H 2.419920 9.119185 7.677191 5.200577 5.084316 38 H 4.389064 10.812263 8.817685 7.140877 7.037314 39 H 6.743095 12.805334 10.473006 9.421048 9.308719 40 H 7.148502 11.603028 8.227717 9.034590 9.001409 41 H 4.958647 9.327599 5.952228 6.590137 6.592740 42 H 4.932641 6.229568 2.322685 3.301710 4.062094 43 H 3.922617 6.719985 3.883145 2.526594 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935823 6.035551 0.000000 10 N 15.565079 14.363216 13.535497 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011401 15.523672 12 C 1.319322 2.206055 1.346414 6.798544 14.321025 13 C 3.592228 2.428781 1.439948 4.680911 12.118228 14 C 4.339680 3.387382 2.478443 3.777675 11.369096 15 C 4.483503 3.303908 2.948100 4.632357 12.042550 16 C 4.463537 3.851722 3.561356 5.553283 12.878081 17 C 5.171848 4.474292 4.550277 6.586853 13.652213 18 C 5.876914 4.697256 5.042634 6.827041 13.624288 19 C 5.854319 4.226507 4.602374 6.121907 12.871654 20 C 5.189071 3.492221 3.579958 5.031804 12.097847 21 C 5.767081 4.600304 3.769000 2.378978 9.926759 22 C 6.742133 5.841304 4.853707 1.340050 8.896628 23 C 8.464716 7.974430 6.819444 2.304578 7.768994 24 C 8.872236 8.023575 7.007085 1.339336 6.856052 25 C 10.294592 9.331477 8.370359 2.436389 5.385378 26 C 11.290499 10.497958 9.456701 3.715766 4.829081 27 C 12.609327 11.719668 10.723698 4.856650 3.506385 28 C 13.016547 11.902431 11.022957 5.057337 2.591653 29 C 12.170103 10.893298 10.112871 4.213150 3.509165 30 C 10.800830 9.571887 8.762052 2.828605 4.830296 31 C 14.420516 13.253682 12.404926 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959278 16.437662 33 H 2.150117 3.232440 2.133300 6.588498 14.014626 34 H 4.277644 4.211284 3.686120 5.762608 13.109375 35 H 6.717952 5.603372 6.057379 7.740397 14.272644 36 H 6.272695 4.752946 4.177878 2.555496 9.723021 37 H 9.182678 8.872568 7.665645 3.341612 7.708173 38 H 11.137333 10.558502 9.431893 4.075380 5.628036 39 H 13.407428 12.625544 11.581710 5.820452 3.487425 40 H 12.668308 11.238223 10.563725 4.851494 3.491760 41 H 10.205724 8.824095 8.119718 2.464681 5.649777 42 H 4.203875 2.493748 2.050606 4.786071 11.992076 43 H 3.978747 3.228537 2.077084 4.578321 11.842973 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547106 0.000000 15 C 4.176073 3.769653 2.560709 1.565043 0.000000 16 C 4.338624 3.967119 3.593588 2.566605 1.398186 17 C 4.837171 4.968759 4.736346 3.837539 2.399219 18 C 5.236735 5.727866 5.118605 4.366370 2.801340 19 C 5.064005 5.561351 4.439492 3.856486 2.418341 20 C 4.525799 4.648626 3.161579 2.587110 1.395438 21 C 5.669530 4.642288 2.497381 1.476007 2.421497 22 C 6.832572 5.523021 3.577737 2.567447 3.604798 23 C 8.823938 7.182671 5.640560 4.728963 5.828517 24 C 9.024811 7.610192 5.689050 4.789557 5.745722 25 C 10.388012 9.035297 7.007976 6.158270 7.019682 26 C 11.497054 10.004201 8.128180 7.292208 8.227072 27 C 12.762672 11.326781 9.363264 8.551485 9.422407 28 C 13.026408 11.765657 9.620931 8.834878 9.575758 29 C 12.065292 10.961044 8.701248 7.931406 8.566806 30 C 10.722112 9.590849 7.360340 6.558350 7.236957 31 C 14.399841 13.173551 10.993109 10.229284 10.929366 32 H 1.081648 3.131129 4.451170 5.275579 4.928650 33 H 3.147490 1.080315 2.847551 3.368737 4.164160 34 H 4.483172 3.737006 3.829953 2.795545 2.180507 35 H 6.035757 6.692332 6.195191 5.450043 3.885440 36 H 5.947793 5.249886 2.898853 2.193792 2.665982 37 H 9.650103 7.900619 6.552520 5.674572 6.790137 38 H 11.470697 9.839934 8.172673 7.338898 8.365212 39 H 13.631150 12.112313 10.244815 9.439308 10.353820 40 H 12.455329 11.501182 9.152777 8.425730 8.940021 41 H 10.015946 9.046890 6.723203 5.946544 6.502527 42 H 3.741556 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538728 4.670942 4.970333 4.256550 2.987650 22 C 4.474627 5.641429 6.060501 5.462010 4.277786 23 C 6.407863 7.592271 8.190003 7.757755 6.643659 24 C 6.517474 7.594295 7.959672 7.360608 6.286523 25 C 7.820780 8.806693 9.051027 8.393190 7.398458 26 C 8.937067 9.957554 10.296040 9.709533 8.708162 27 C 10.161844 11.118445 11.365246 10.735949 9.791818 28 C 10.402964 11.258914 11.334133 10.610916 9.747328 29 C 9.468059 10.261424 10.221466 9.425546 8.602036 30 C 8.144008 8.995802 9.024505 8.245405 7.352395 31 C 11.762127 12.569410 12.582963 11.841192 11.030547 32 H 4.993999 5.232310 5.484325 5.383665 5.082648 33 H 4.294095 5.439458 6.345952 6.230614 5.234475 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383752 36 H 3.941726 4.854262 4.841905 3.891407 2.682008 37 H 7.263323 8.452361 9.129302 8.769142 7.671563 38 H 8.978578 10.067130 10.544776 10.047128 9.003644 39 H 11.041037 12.020825 12.328452 11.742710 10.788431 40 H 9.887679 10.583952 10.403016 9.542591 8.809223 41 H 7.483440 8.268528 8.183004 7.328563 6.472435 42 H 4.064223 5.020079 5.104666 4.179107 2.923253 43 H 4.457160 5.692977 6.160355 5.490160 4.177232 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024906 4.729669 3.019248 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470387 5.546248 4.968855 3.756113 2.421037 30 C 5.104670 4.162194 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620880 5.694122 4.223440 32 H 6.596904 7.811434 9.860510 10.016238 11.359705 33 H 4.653274 5.286632 6.634094 7.234625 8.680106 34 H 3.870447 4.582424 6.217936 6.558624 7.926481 35 H 6.000606 7.046107 9.119520 8.855539 9.882850 36 H 1.085226 2.090594 4.460837 3.870372 4.926530 37 H 4.839509 3.488187 1.081611 2.236976 2.941647 38 H 6.209230 4.845873 2.713861 2.746346 2.166696 39 H 8.158386 6.875997 5.058447 4.652970 3.404579 40 H 6.950943 6.187929 5.914538 4.624443 3.405366 41 H 4.472446 3.771627 4.066812 2.666870 2.148453 42 H 2.698378 3.901778 6.112914 5.920501 7.114284 43 H 2.777342 3.505472 5.240652 5.412071 6.726014 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500416 13.749537 13.964533 12.959596 11.630842 33 H 9.535352 10.886252 11.441274 10.746817 9.377314 34 H 8.927092 10.207542 10.589848 9.768860 8.424969 35 H 11.122189 12.143760 12.059183 10.931343 9.791080 36 H 6.254355 7.325165 7.312273 6.219066 4.920528 37 H 2.886673 4.220064 5.268317 5.306642 4.317280 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320584 9.469705 9.576148 8.553787 7.267135 43 H 7.738679 8.987922 9.342321 8.528655 7.203503 31 32 33 34 35 31 C 0.000000 32 H 15.323922 0.000000 33 H 12.859958 4.163398 0.000000 34 H 11.975938 5.211651 3.837763 0.000000 35 H 13.263223 6.136659 7.332007 4.263156 0.000000 36 H 8.629116 6.780605 5.430802 4.509920 5.818793 37 H 6.600098 10.702230 7.246465 6.963597 10.042295 38 H 4.577257 12.504109 9.267399 8.838265 11.399853 39 H 2.671444 14.637273 11.605951 11.018133 13.107302 40 H 2.674208 13.299231 11.374079 10.289244 11.054639 41 H 4.595268 10.878924 8.945082 7.879065 8.937682 42 H 10.898828 4.583464 3.831373 4.534612 6.143609 43 H 10.716419 5.131479 2.763154 4.512167 7.244061 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611108 2.214125 0.000000 39 H 8.327161 4.662697 2.451957 0.000000 40 H 6.541648 6.332072 4.959926 4.304430 0.000000 41 H 4.109047 4.800548 4.301304 4.958711 2.479728 42 H 2.672820 7.088564 8.495596 10.404696 8.888846 43 H 3.319249 6.071367 7.702975 9.812176 9.057423 41 42 43 41 H 0.000000 42 H 6.523318 0.000000 43 H 6.685885 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168479 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278277134 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000041 0.000023 -0.000012 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 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2164 1833. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000851 0.000000134 0.000000303 2 9 -0.000001276 -0.000001462 0.000000615 3 9 -0.000001363 -0.000000106 -0.000000592 4 8 0.000000116 -0.000000111 -0.000000052 5 1 0.000000061 -0.000000345 0.000000319 6 7 -0.000000546 0.000000185 -0.000000499 7 7 -0.000001589 0.000000283 -0.000000834 8 7 -0.000000251 0.000000245 -0.000000599 9 7 0.000000428 0.000000155 -0.000000054 10 7 0.000001738 0.000000445 0.000000355 11 6 -0.000001273 0.000000262 -0.000000629 12 6 -0.000001006 0.000000370 -0.000000538 13 6 -0.000000574 0.000000484 -0.000000511 14 6 -0.000000295 0.000000163 -0.000000200 15 6 -0.000000779 -0.000000537 0.000000113 16 6 -0.000000828 -0.000000694 0.000000239 17 6 -0.000001248 -0.000001038 0.000000352 18 6 -0.000001639 -0.000001092 0.000000231 19 6 -0.000001772 -0.000000857 -0.000000126 20 6 -0.000001213 -0.000000241 -0.000000166 21 6 -0.000000182 0.000000067 -0.000000259 22 6 0.000000289 0.000000100 0.000000187 23 6 0.000001291 0.000000201 0.000000297 24 6 0.000000864 0.000000142 0.000000380 25 6 0.000001098 0.000000297 0.000000219 26 6 0.000001635 0.000000323 0.000000366 27 6 0.000001767 0.000000429 0.000000482 28 6 0.000001445 0.000000318 0.000000267 29 6 0.000000895 0.000000294 0.000000207 30 6 0.000000767 0.000000157 0.000000080 31 6 0.000001583 0.000000418 0.000000376 32 1 -0.000001657 0.000000140 -0.000000833 33 1 -0.000000088 0.000000360 -0.000000297 34 1 -0.000000543 -0.000000779 0.000000423 35 1 -0.000002029 -0.000001434 0.000000335 36 1 -0.000000485 0.000000118 -0.000000257 37 1 0.000001645 0.000000186 0.000000517 38 1 0.000001906 0.000000336 0.000000524 39 1 0.000002200 0.000000430 0.000000571 40 1 0.000000621 0.000000261 0.000000045 41 1 0.000000336 0.000000187 -0.000000011 42 1 -0.000000735 0.000000531 -0.000000767 43 1 -0.000000167 0.000000676 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002200 RMS 0.000000778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000046 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 37 DE= -3.18D-11 DEPred=-1.22D-11 R= 2.60D+00 Trust test= 2.60D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 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 --- 0.00083 0.00275 0.00409 0.00498 0.00695 Eigenvalues --- 0.01177 0.01514 0.01563 0.01694 0.01798 Eigenvalues --- 0.01826 0.01861 0.01880 0.02033 0.02071 Eigenvalues --- 0.02075 0.02104 0.02138 0.02143 0.02176 Eigenvalues --- 0.02182 0.02185 0.02210 0.02216 0.02241 Eigenvalues --- 0.02313 0.02411 0.02469 0.02501 0.02527 Eigenvalues --- 0.02572 0.03920 0.04343 0.04750 0.05177 Eigenvalues --- 0.05517 0.06333 0.06552 0.07111 0.07432 Eigenvalues --- 0.07681 0.08396 0.09394 0.12046 0.12715 Eigenvalues --- 0.15216 0.15730 0.15824 0.15923 0.15948 Eigenvalues --- 0.15996 0.16004 0.16005 0.16036 0.16117 Eigenvalues --- 0.16241 0.16507 0.18896 0.21026 0.22026 Eigenvalues --- 0.22552 0.22950 0.23054 0.23652 0.23699 Eigenvalues --- 0.23925 0.24252 0.24494 0.24817 0.24968 Eigenvalues --- 0.25064 0.25151 0.25459 0.25861 0.26312 Eigenvalues --- 0.27460 0.28606 0.32132 0.33307 0.34361 Eigenvalues --- 0.34415 0.34804 0.34963 0.35218 0.35330 Eigenvalues --- 0.35366 0.35392 0.35447 0.35555 0.35798 Eigenvalues --- 0.35838 0.35930 0.36427 0.36967 0.40113 Eigenvalues --- 0.40355 0.40777 0.41282 0.41921 0.42478 Eigenvalues --- 0.43192 0.44390 0.44854 0.45566 0.45974 Eigenvalues --- 0.46373 0.46619 0.46951 0.47307 0.48716 Eigenvalues --- 0.49216 0.50881 0.51655 0.52403 0.52433 Eigenvalues --- 0.53533 0.54432 0.55155 0.56647 0.57388 Eigenvalues --- 0.60119 0.66150 1.27042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.89120663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.33113321D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58327 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 -0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 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2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00001 0.00001 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 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0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00001 -0.00001 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 0.00000 0.00000 -0.00001 -0.00001 -1.95968 D48 1.19423 0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22541 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 -0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 -0.00000 0.00000 0.00001 0.00001 -3.11467 D73 -3.06895 -0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00001 -0.00001 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08499 -0.00000 0.00000 -0.00007 -0.00007 -3.08506 D80 0.05692 -0.00000 0.00000 -0.00007 -0.00007 0.05685 D81 0.06759 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-0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.436604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197594 5.351220 7.723075 2 9 0 -0.351445 7.412375 1.488954 3 9 0 2.969374 10.153672 4.811158 4 8 0 2.744509 5.923785 5.048025 5 1 0 1.798224 5.735783 4.992920 6 7 0 5.145902 6.096526 1.610935 7 7 0 4.904094 8.155172 2.515769 8 7 0 4.750341 7.200312 3.458160 9 7 0 1.890980 7.721232 8.747830 10 7 0 -0.116461 9.160989 15.935329 11 6 0 5.139598 7.442890 1.429932 12 6 0 4.892689 5.982997 2.900743 13 6 0 4.428729 7.546269 4.818428 14 6 0 2.933032 7.315291 5.139482 15 6 0 2.023387 8.094935 4.132476 16 6 0 1.200374 7.391777 3.247524 17 6 0 0.433756 8.101268 2.335455 18 6 0 0.406877 9.497962 2.325291 19 6 0 1.252939 10.178774 3.177279 20 6 0 2.057608 9.486812 4.038906 21 6 0 2.582351 7.838045 6.474529 22 6 0 2.215820 7.116937 7.596726 23 6 0 1.756146 5.499255 9.344248 24 6 0 1.640010 6.842447 9.726897 25 6 0 1.265422 7.317471 11.067666 26 6 0 1.061379 6.429072 12.131469 27 6 0 0.705756 6.899090 13.385328 28 6 0 0.549585 8.275698 13.592402 29 6 0 0.753452 9.173307 12.535721 30 6 0 1.108343 8.692878 11.286406 31 6 0 0.182256 8.764376 14.884821 32 1 0 5.319721 7.913509 0.472835 33 1 0 4.804479 5.067721 3.467813 34 1 0 1.182472 6.309107 3.206037 35 1 0 -0.322604 9.997891 1.688764 36 1 0 2.599806 8.915539 6.602660 37 1 0 1.593539 4.616946 9.948377 38 1 0 1.182607 5.360132 11.993161 39 1 0 0.549712 6.207019 14.205470 40 1 0 0.632225 10.238559 12.699483 41 1 0 1.267663 9.378801 10.462055 42 1 0 4.684198 8.594229 4.960694 43 1 0 5.018563 6.927929 5.499763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043453 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785881 4.439574 4.574099 0.966353 0.000000 6 N 6.826877 5.653951 5.607061 4.196440 4.772306 7 N 6.504101 5.406180 3.606377 4.006896 4.651468 8 N 5.303316 5.472747 3.704698 2.860167 3.635290 9 N 2.600210 7.603627 4.751535 4.200938 4.248525 10 N 9.343998 14.553715 11.586846 11.713156 11.624731 11 C 7.254937 5.491445 4.846740 4.597252 5.174348 12 C 5.560356 5.615800 4.974269 3.037927 3.743532 13 C 4.270032 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521243 16 C 5.018852 2.345450 3.633508 2.789473 2.479143 17 C 6.300820 1.344499 4.095220 4.176008 3.810434 18 C 7.038338 2.371536 3.629860 5.064834 4.817269 19 C 6.697903 3.616276 2.369882 4.881537 4.830534 20 C 5.540381 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800371 2.877276 2.392822 2.688778 22 C 1.770325 6.631969 4.189152 2.863390 2.976874 23 C 1.686710 8.355095 6.609420 4.428839 4.357955 24 C 2.559289 8.494375 6.074201 4.894456 4.864183 25 C 3.990160 9.714680 7.077527 6.353435 6.299854 26 C 4.678321 10.780820 8.432085 7.298179 7.209887 27 C 6.056615 11.954281 9.446304 8.638191 8.542791 28 C 6.761472 12.167606 9.300130 9.129927 9.053251 29 C 6.313118 11.240674 8.095697 8.401743 8.354757 30 C 5.005045 9.988030 6.893925 7.018712 6.987726 31 C 8.185464 13.474494 10.544044 10.554461 10.470598 32 H 8.299336 5.783230 5.418810 5.614542 6.129812 33 H 4.998347 5.999736 5.571273 2.733750 3.436543 34 H 4.727753 2.553131 4.533223 2.445680 1.975044 35 H 8.022210 2.593386 4.539904 6.106567 5.794905 36 H 3.757855 6.092567 2.208853 3.374674 3.653033 37 H 2.419919 9.119168 7.677192 5.200578 5.084313 38 H 4.389067 10.812186 8.817694 7.140879 7.037291 39 H 6.743097 12.805263 10.473010 9.421049 9.308702 40 H 7.148503 11.603054 8.227706 9.034590 9.001425 41 H 4.958648 9.327641 5.952217 6.590139 6.592762 42 H 4.932652 6.229563 2.322681 3.301711 4.062093 43 H 3.922626 6.719990 3.883139 2.526597 3.471122 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010583 6.935830 6.035554 0.000000 10 N 15.565078 14.363225 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523677 12 C 1.319322 2.206055 1.346414 6.798539 14.321021 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387382 2.478443 3.777675 11.369095 15 C 4.483515 3.303913 2.948106 4.632351 12.042540 16 C 4.463551 3.851724 3.561361 5.553273 12.878065 17 C 5.171869 4.474297 4.550285 6.586841 13.652191 18 C 5.876940 4.697268 5.042645 6.827029 13.624264 19 C 5.854343 4.226522 4.602385 6.121899 12.871635 20 C 5.189089 3.492233 3.579967 5.031799 12.097836 21 C 5.767081 4.600309 3.769001 2.378978 9.926758 22 C 6.742129 5.841308 4.853708 1.340050 8.896628 23 C 8.464709 7.974434 6.819445 2.304577 7.768996 24 C 8.872232 8.023582 7.007089 1.339337 6.856053 25 C 10.294590 9.331486 8.370363 2.436388 5.385378 26 C 11.290507 10.497980 9.456720 3.715768 4.829081 27 C 12.609334 11.719688 10.723715 4.856651 3.506385 28 C 13.016546 11.902440 11.022961 5.057336 2.591653 29 C 12.170092 10.893295 10.112861 4.213147 3.509165 30 C 10.800818 9.571882 8.762040 2.828602 4.830296 31 C 14.420514 13.253691 12.404929 6.455273 1.161939 32 H 2.151026 2.098743 3.121699 8.959284 16.437670 33 H 2.150117 3.232440 2.133300 6.588488 14.014616 34 H 4.277653 4.211282 3.686123 5.762599 13.109360 35 H 6.717980 5.603384 6.057391 7.740383 14.272614 36 H 6.272699 4.752955 4.177881 2.555496 9.723018 37 H 9.182667 8.872569 7.665644 3.341613 7.708179 38 H 11.137351 10.558535 9.431926 4.075384 5.628035 39 H 13.407441 12.625572 11.581736 5.820454 3.487425 40 H 12.668291 11.238211 10.563706 4.851490 3.491761 41 H 10.205703 8.824078 8.119693 2.464676 5.649777 42 H 4.203875 2.493749 2.050607 4.786083 11.992088 43 H 3.978746 3.228537 2.077084 4.578323 11.842976 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318099 3.259941 1.547105 0.000000 15 C 4.176083 3.769660 2.560709 1.565043 0.000000 16 C 4.338633 3.967129 3.593589 2.566605 1.398186 17 C 4.837187 4.968773 4.736347 3.837540 2.399219 18 C 5.236758 5.727882 5.118606 4.366370 2.801340 19 C 5.064029 5.561366 4.439492 3.856486 2.418341 20 C 4.525817 4.648636 3.161579 2.587111 1.395438 21 C 5.669534 4.642285 2.497382 1.476007 2.421496 22 C 6.832574 5.523015 3.577741 2.567447 3.604794 23 C 8.823936 7.182664 5.640568 4.728964 5.828511 24 C 9.024814 7.610187 5.689058 4.789557 5.745716 25 C 10.388016 9.035293 7.007984 6.158270 7.019674 26 C 11.497069 10.004210 8.128206 7.292211 8.227056 27 C 12.762686 11.326789 9.363286 8.551488 9.422391 28 C 13.026414 11.765653 9.620937 8.834877 9.575749 29 C 12.065287 10.961029 8.701237 7.931402 8.566805 30 C 10.722106 9.590833 7.360327 6.558347 7.236958 31 C 14.399846 13.173547 10.993115 10.229283 10.929356 32 H 1.081648 3.131129 4.451170 5.275580 4.928661 33 H 3.147490 1.080315 2.847551 3.368733 4.164165 34 H 4.483175 3.737012 3.829955 2.795546 2.180507 35 H 6.035782 6.692350 6.195193 5.450043 3.885440 36 H 5.947802 5.249886 2.898852 2.193792 2.665981 37 H 9.650098 7.900609 6.552526 5.674572 6.790131 38 H 11.470721 9.839955 8.172716 7.338906 8.365191 39 H 13.631170 12.112328 10.244848 9.439312 10.353799 40 H 12.455318 11.501159 9.152753 8.425723 8.940025 41 H 10.015930 9.046863 6.723171 5.946537 6.502538 42 H 3.741556 3.332475 1.087991 2.175829 2.831104 43 H 4.104065 2.768328 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970330 4.256548 2.987649 22 C 4.474620 5.641421 6.060493 5.462005 4.277783 23 C 6.407852 7.592257 8.189990 7.757745 6.643654 24 C 6.517462 7.594280 7.959657 7.360597 6.286517 25 C 7.820766 8.806675 9.051009 8.393177 7.398451 26 C 8.937035 9.957512 10.295998 9.709504 8.708147 27 C 10.161813 11.118404 11.365204 10.735920 9.791803 28 C 10.402949 11.258894 11.334111 10.610899 9.747318 29 C 9.468062 10.261428 10.221467 9.425544 8.602033 30 C 8.144014 8.995810 9.024511 8.245407 7.352394 31 C 11.762111 12.569389 12.582940 11.841174 11.030536 32 H 4.994009 5.232328 5.484352 5.383693 5.082669 33 H 4.294105 5.439472 6.345966 6.230626 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854261 4.841904 3.891406 2.682008 37 H 7.263312 8.452347 9.129289 8.769133 7.671558 38 H 8.978533 10.067069 10.544718 10.047090 9.003626 39 H 11.040996 12.020769 12.328396 11.742673 10.788412 40 H 9.887693 10.583972 10.403034 9.542600 8.809224 41 H 7.483465 8.268562 8.183035 7.328583 6.472443 42 H 4.064219 5.020074 5.104660 4.179101 2.923247 43 H 4.457163 5.692980 6.160356 5.490159 4.177229 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596909 7.811437 9.860510 10.016242 11.359712 33 H 4.653266 5.286621 6.634082 7.234614 8.680096 34 H 3.870445 4.582417 6.217925 6.558613 7.926468 35 H 6.000603 7.046099 9.119504 8.855521 9.882828 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845878 2.713861 2.746348 2.166696 39 H 8.158390 6.876000 5.058448 4.652971 3.404579 40 H 6.950936 6.187926 5.914541 4.624443 3.405366 41 H 4.472437 3.771623 4.066815 2.666870 2.148453 42 H 2.698384 3.901788 6.112929 5.920517 7.114300 43 H 2.777339 3.505474 5.240662 5.412079 6.726021 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500431 13.749552 13.964541 12.959595 11.630840 33 H 9.535356 10.886254 11.441265 10.746795 9.377291 34 H 8.927059 10.207511 10.589834 9.768864 8.424976 35 H 11.122138 12.143710 12.059156 10.931345 9.791088 36 H 6.254359 7.325167 7.312270 6.219058 4.920520 37 H 2.886674 4.220067 5.268323 5.306648 4.317286 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320622 9.469739 9.576162 8.553779 7.267126 43 H 7.738714 8.987952 9.342326 8.528634 7.203479 31 32 33 34 35 31 C 0.000000 32 H 15.323930 0.000000 33 H 12.859948 4.163398 0.000000 34 H 11.975924 5.211653 3.837772 0.000000 35 H 13.263195 6.136689 7.332023 4.263156 0.000000 36 H 8.629113 6.780616 5.430797 4.509919 5.818791 37 H 6.600104 10.702226 7.246450 6.963585 10.042279 38 H 4.577256 12.504133 9.267417 8.838217 11.399783 39 H 2.671444 14.637294 11.605961 11.018091 13.107234 40 H 2.674208 13.299225 11.374049 10.289260 11.054661 41 H 4.595268 10.878913 8.945049 7.879090 8.937720 42 H 10.898841 4.583464 3.831373 4.534610 6.143603 43 H 10.716423 5.131478 2.763155 4.512173 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611117 2.214121 0.000000 39 H 8.327166 4.662698 2.451956 0.000000 40 H 6.541636 6.332080 4.959925 4.304430 0.000000 41 H 4.109032 4.800554 4.301304 4.958711 2.479728 42 H 2.672823 7.088578 8.495653 10.404742 8.888823 43 H 3.319241 6.071375 7.703036 9.812221 9.057384 41 42 43 41 H 0.000000 42 H 6.523285 0.000000 43 H 6.685833 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168468 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277076165 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000058 -0.000033 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 1501. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2702 1753. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2498 1710. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000896 0.000000143 0.000000319 2 9 -0.000001263 -0.000001448 0.000000611 3 9 -0.000001285 -0.000000052 -0.000000537 4 8 0.000000093 -0.000000056 0.000000107 5 1 0.000000043 -0.000000343 0.000000340 6 7 -0.000000972 0.000000260 -0.000000639 7 7 -0.000001031 0.000000214 -0.000000781 8 7 -0.000000978 0.000000318 -0.000000585 9 7 0.000000466 0.000000153 -0.000000056 10 7 0.000001756 0.000000445 0.000000348 11 6 -0.000001350 0.000000302 -0.000000780 12 6 -0.000000201 0.000000375 -0.000000340 13 6 -0.000000604 0.000000305 -0.000000428 14 6 -0.000000399 0.000000189 -0.000000236 15 6 -0.000000714 -0.000000614 0.000000129 16 6 -0.000000878 -0.000000670 0.000000187 17 6 -0.000001277 -0.000001060 0.000000385 18 6 -0.000001635 -0.000001154 0.000000183 19 6 -0.000001747 -0.000000777 -0.000000121 20 6 -0.000001302 -0.000000298 -0.000000210 21 6 -0.000000195 0.000000004 -0.000000274 22 6 0.000000280 0.000000164 0.000000133 23 6 0.000001207 0.000000180 0.000000275 24 6 0.000000865 0.000000162 0.000000382 25 6 0.000001118 0.000000307 0.000000235 26 6 0.000001646 0.000000322 0.000000377 27 6 0.000001788 0.000000510 0.000000494 28 6 0.000001456 0.000000310 0.000000273 29 6 0.000000865 0.000000251 0.000000240 30 6 0.000000750 0.000000158 0.000000073 31 6 0.000001561 0.000000401 0.000000332 32 1 -0.000001676 0.000000134 -0.000000842 33 1 -0.000000087 0.000000376 -0.000000316 34 1 -0.000000546 -0.000000773 0.000000416 35 1 -0.000002048 -0.000001424 0.000000322 36 1 -0.000000485 0.000000117 -0.000000266 37 1 0.000001645 0.000000183 0.000000539 38 1 0.000001941 0.000000316 0.000000497 39 1 0.000002211 0.000000429 0.000000569 40 1 0.000000610 0.000000258 0.000000038 41 1 0.000000324 0.000000186 -0.000000028 42 1 -0.000000754 0.000000530 -0.000000743 43 1 -0.000000093 0.000000672 -0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002211 RMS 0.000000777 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 0.000000036 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 38 DE= 2.73D-11 DEPred=-1.44D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 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 --- 0.00073 0.00282 0.00437 0.00498 0.00700 Eigenvalues --- 0.01182 0.01515 0.01562 0.01698 0.01796 Eigenvalues --- 0.01826 0.01866 0.01886 0.02033 0.02070 Eigenvalues --- 0.02075 0.02100 0.02138 0.02143 0.02176 Eigenvalues --- 0.02182 0.02185 0.02209 0.02216 0.02241 Eigenvalues --- 0.02311 0.02410 0.02469 0.02499 0.02526 Eigenvalues --- 0.02568 0.03907 0.04406 0.04753 0.05160 Eigenvalues --- 0.05521 0.06343 0.06562 0.07103 0.07426 Eigenvalues --- 0.07678 0.08394 0.09423 0.12000 0.12685 Eigenvalues --- 0.15163 0.15727 0.15834 0.15924 0.15953 Eigenvalues --- 0.15994 0.16004 0.16005 0.16037 0.16123 Eigenvalues --- 0.16251 0.16499 0.18841 0.21144 0.22025 Eigenvalues --- 0.22559 0.22932 0.23048 0.23651 0.23720 Eigenvalues --- 0.23925 0.24249 0.24506 0.24810 0.24979 Eigenvalues --- 0.25057 0.25149 0.25474 0.25862 0.26309 Eigenvalues --- 0.27479 0.28648 0.32125 0.33364 0.34353 Eigenvalues --- 0.34429 0.34814 0.34962 0.35219 0.35331 Eigenvalues --- 0.35367 0.35394 0.35448 0.35556 0.35800 Eigenvalues --- 0.35845 0.35931 0.36487 0.37065 0.40158 Eigenvalues --- 0.40395 0.40867 0.41281 0.41926 0.42479 Eigenvalues --- 0.43183 0.44388 0.44919 0.45567 0.46034 Eigenvalues --- 0.46391 0.46622 0.46944 0.47336 0.48728 Eigenvalues --- 0.49267 0.50878 0.51678 0.52404 0.52467 Eigenvalues --- 0.53533 0.54428 0.55242 0.56669 0.57279 Eigenvalues --- 0.60140 0.66314 1.27039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.66323601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.27354445D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58327 0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 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A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 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2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 0.00000 0.00000 -0.00000 -0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 -0.00000 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1.02222 D45 0.09491 0.00000 0.00000 0.00000 0.00000 0.09492 D46 -3.03436 0.00000 0.00000 0.00000 0.00000 -3.03436 D47 -1.95968 0.00000 0.00000 0.00000 0.00000 -1.95968 D48 1.19423 0.00000 0.00000 0.00000 0.00000 1.19423 D49 2.22541 0.00000 0.00000 0.00000 0.00000 2.22541 D50 -0.90387 0.00000 0.00000 0.00000 0.00000 -0.90386 D51 -3.10682 0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 -0.00000 -0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 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0.06757 D82 -3.07376 0.00000 0.00000 0.00005 0.00005 -3.07371 D83 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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 0.000032 0.000004 NO Predicted change in Energy=-6.575989D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197574 5.351219 7.723073 2 9 0 -0.351438 7.412398 1.488944 3 9 0 2.969393 10.153666 4.811160 4 8 0 2.744494 5.923781 5.048024 5 1 0 1.798207 5.735786 4.992918 6 7 0 5.145895 6.096525 1.610932 7 7 0 4.904099 8.155167 2.515778 8 7 0 4.750340 7.200301 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116453 9.160988 15.935333 11 6 0 5.139599 7.442890 1.429937 12 6 0 4.892683 5.982990 2.900739 13 6 0 4.428727 7.546251 4.818433 14 6 0 2.933028 7.315285 5.139482 15 6 0 2.023392 8.094937 4.132474 16 6 0 1.200375 7.391787 3.247519 17 6 0 0.433766 8.101284 2.335449 18 6 0 0.406896 9.497978 2.325287 19 6 0 1.252961 10.178782 3.177278 20 6 0 2.057623 9.486814 4.038906 21 6 0 2.582347 7.838041 6.474528 22 6 0 2.215811 7.116935 7.596725 23 6 0 1.756129 5.499255 9.344246 24 6 0 1.640003 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061433 6.429077 12.131483 27 6 0 0.705812 6.899094 13.385343 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753399 9.173303 12.535710 30 6 0 1.108288 8.692876 11.286394 31 6 0 0.182262 8.764376 14.884824 32 1 0 5.319724 7.913514 0.472843 33 1 0 4.804467 5.067710 3.467803 34 1 0 1.182466 6.309116 3.206031 35 1 0 -0.322580 9.997913 1.688760 36 1 0 2.599808 8.915536 6.602659 37 1 0 1.593512 4.616948 9.948375 38 1 0 1.182708 5.360141 11.993185 39 1 0 0.549814 6.207027 14.205497 40 1 0 0.632130 10.238552 12.699461 41 1 0 1.267566 9.378795 10.462032 42 1 0 4.684206 8.594208 4.960706 43 1 0 5.018554 6.927901 5.499764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043457 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826885 5.653943 5.607051 4.196447 4.772314 7 N 6.504101 5.406178 3.606365 4.006900 4.651472 8 N 5.303318 5.472745 3.704691 2.860171 3.635294 9 N 2.600210 7.603632 4.751535 4.200939 4.248525 10 N 9.343997 14.553726 11.586850 11.713156 11.624731 11 C 7.254941 5.491438 4.846728 4.597257 5.174354 12 C 5.560364 5.615797 4.974263 3.037936 3.743542 13 C 4.270029 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522248 3.618553 2.365142 2.464171 2.521243 16 C 5.018855 2.345450 3.633507 2.789473 2.479145 17 C 6.300823 1.344499 4.095220 4.176009 3.810436 18 C 7.038340 2.371536 3.629860 5.064834 4.817269 19 C 6.697904 3.616276 2.369882 4.881536 4.830534 20 C 5.540381 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631972 4.189152 2.863390 2.976874 23 C 1.686710 8.355102 6.609419 4.428839 4.357955 24 C 2.559288 8.494383 6.074201 4.894456 4.864183 25 C 3.990160 9.714689 7.077528 6.353435 6.299854 26 C 4.678320 10.780852 8.432082 7.298179 7.209896 27 C 6.056614 11.954312 9.446303 8.638191 8.542798 28 C 6.761471 12.167616 9.300133 9.129927 9.053251 29 C 6.313117 11.240662 8.095703 8.401743 8.354750 30 C 5.005044 9.988015 6.893930 7.018712 6.987718 31 C 8.185462 13.474505 10.544047 10.554461 10.470598 32 H 8.299339 5.783222 5.418795 5.614547 6.129818 33 H 4.998359 5.999733 5.571270 2.733760 3.436554 34 H 4.727756 2.553131 4.533223 2.445680 1.975047 35 H 8.022212 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119174 7.677192 5.200578 5.084314 38 H 4.389065 10.812236 8.817688 7.140878 7.037307 39 H 6.743096 12.805307 10.473008 9.421049 9.308714 40 H 7.148502 11.603027 8.227715 9.034590 9.001413 41 H 4.958647 9.327604 5.952226 6.590138 6.592746 42 H 4.932646 6.229568 2.322683 3.301710 4.062094 43 H 3.922621 6.719987 3.883143 2.526594 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935825 6.035553 0.000000 10 N 15.565080 14.363220 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798543 14.321025 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483509 3.303908 2.948103 4.632353 12.042544 16 C 4.463546 3.851722 3.561360 5.553277 12.878072 17 C 5.171861 4.474294 4.550282 6.586845 13.652200 18 C 5.876929 4.697261 5.042641 6.827032 13.624273 19 C 5.854332 4.226513 4.602380 6.121900 12.871642 20 C 5.189079 3.492225 3.579962 5.031800 12.097841 21 C 5.767081 4.600305 3.769001 2.378978 9.926759 22 C 6.742132 5.841305 4.853708 1.340050 8.896628 23 C 8.464715 7.974432 6.819445 2.304578 7.768994 24 C 8.872236 8.023577 7.007088 1.339337 6.856052 25 C 10.294593 9.331480 8.370361 2.436388 5.385378 26 C 11.290502 10.497965 9.456707 3.715767 4.829081 27 C 12.609330 11.719675 10.723704 4.856651 3.506385 28 C 13.016548 11.902434 11.022960 5.057337 2.591653 29 C 12.170101 10.893298 10.112869 4.213149 3.509164 30 C 10.800827 9.571887 8.762050 2.828604 4.830296 31 C 14.420516 13.253685 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959280 16.437665 33 H 2.150118 3.232440 2.133300 6.588496 14.014624 34 H 4.277652 4.211283 3.686123 5.762603 13.109367 35 H 6.717969 5.603379 6.057387 7.740386 14.272624 36 H 6.272697 4.752948 4.177879 2.555496 9.723020 37 H 9.182676 8.872569 7.665646 3.341613 7.708174 38 H 11.137338 10.558512 9.431903 4.075381 5.628036 39 H 13.407432 12.625553 11.581718 5.820453 3.487425 40 H 12.668305 11.238221 10.563721 4.851493 3.491760 41 H 10.205719 8.824092 8.119712 2.464680 5.649777 42 H 4.203875 2.493749 2.050607 4.786076 11.992081 43 H 3.978746 3.228538 2.077084 4.578323 11.842976 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517259 0.000000 14 C 4.318097 3.259943 1.547105 0.000000 15 C 4.176077 3.769658 2.560710 1.565043 0.000000 16 C 4.338628 3.967127 3.593590 2.566605 1.398186 17 C 4.837179 4.968769 4.736348 3.837539 2.399219 18 C 5.236746 5.727877 5.118607 4.366369 2.801340 19 C 5.064016 5.561360 4.439493 3.856486 2.418341 20 C 4.525806 4.648632 3.161579 2.587110 1.395438 21 C 5.669531 4.642288 2.497381 1.476007 2.421496 22 C 6.832573 5.523021 3.577739 2.567447 3.604795 23 C 8.823938 7.182670 5.640564 4.728964 5.828513 24 C 9.024813 7.610192 5.689054 4.789557 5.745718 25 C 10.388014 9.035297 7.007980 6.158270 7.019677 26 C 11.497058 10.004205 8.128189 7.292209 8.227065 27 C 12.762676 11.326784 9.363271 8.551486 9.422400 28 C 13.026411 11.765657 9.620934 8.834878 9.575753 29 C 12.065291 10.961041 8.701246 7.931405 8.566803 30 C 10.722111 9.590846 7.360338 6.558350 7.236954 31 C 14.399843 13.173551 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275578 4.928654 33 H 3.147490 1.080315 2.847551 3.368737 4.164165 34 H 4.483174 3.737014 3.829955 2.795546 2.180507 35 H 6.035771 6.692344 6.195194 5.450042 3.885440 36 H 5.947796 5.249887 2.898853 2.193792 2.665980 37 H 9.650102 7.900618 6.552524 5.674573 6.790133 38 H 11.470704 9.839941 8.172686 7.338900 8.365204 39 H 13.631156 12.112318 10.244826 9.439310 10.353812 40 H 12.455327 11.501177 9.152772 8.425728 8.940020 41 H 10.015942 9.046884 6.723196 5.946542 6.502527 42 H 3.741557 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970329 4.256547 2.987648 22 C 4.474623 5.641423 6.060495 5.462005 4.277783 23 C 6.407856 7.592262 8.189994 7.757748 6.643656 24 C 6.517467 7.594286 7.959662 7.360600 6.286519 25 C 7.820772 8.806682 9.051015 8.393181 7.398453 26 C 8.937055 9.957537 10.296021 9.709519 8.708155 27 C 10.161831 11.118428 11.365227 10.735935 9.791811 28 C 10.402955 11.258902 11.334119 10.610905 9.747323 29 C 9.468056 10.261419 10.221458 9.425539 8.602032 30 C 8.144006 8.995798 9.024499 8.245399 7.352391 31 C 11.762118 12.569398 12.582948 11.841181 11.030541 32 H 4.994003 5.232318 5.484338 5.383677 5.082656 33 H 4.294105 5.439470 6.345963 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263316 8.452352 9.129292 8.769135 7.671559 38 H 8.978562 10.067108 10.544754 10.047112 9.003637 39 H 11.041022 12.020804 12.328429 11.742694 10.788423 40 H 9.887679 10.583951 10.403012 9.542587 8.809220 41 H 7.483443 8.268531 8.183005 7.328562 6.472434 42 H 4.064223 5.020080 5.104666 4.179107 2.923252 43 H 4.457162 5.692979 6.160356 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729669 3.019248 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470386 5.546248 4.968856 3.756113 2.421038 30 C 5.104669 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596905 7.811435 9.860510 10.016239 11.359708 33 H 4.653273 5.286630 6.634092 7.234623 8.680105 34 H 3.870446 4.582419 6.217930 6.558618 7.926473 35 H 6.000602 7.046100 9.119508 8.855526 9.882834 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209232 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950941 6.187928 5.914539 4.624443 3.405366 41 H 4.472444 3.771626 4.066813 2.666870 2.148453 42 H 2.698381 3.901782 6.112920 5.920508 7.114290 43 H 2.777342 3.505474 5.240657 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500420 13.749542 13.964536 12.959597 11.630842 33 H 9.535354 10.886254 11.441273 10.746812 9.377309 34 H 8.927079 10.207530 10.589840 9.768857 8.424967 35 H 11.122165 12.143736 12.059164 10.931333 9.791072 36 H 6.254356 7.325166 7.312272 6.219064 4.920526 37 H 2.886673 4.220065 5.268319 5.306643 4.317282 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320596 9.469716 9.576154 8.553787 7.267135 43 H 7.738691 8.987932 9.342325 8.528652 7.203499 31 32 33 34 35 31 C 0.000000 32 H 15.323925 0.000000 33 H 12.859956 4.163398 0.000000 34 H 11.975930 5.211652 3.837774 0.000000 35 H 13.263204 6.136675 7.332020 4.263156 0.000000 36 H 8.629115 6.780608 5.430801 4.509918 5.818789 37 H 6.600099 10.702230 7.246463 6.963590 10.042283 38 H 4.577257 12.504116 9.267405 8.838248 11.399825 39 H 2.671444 14.637279 11.605955 11.018118 13.107273 40 H 2.674208 13.299231 11.374072 10.289244 11.054633 41 H 4.595268 10.878922 8.945075 7.879068 8.937683 42 H 10.898833 4.583465 3.831372 4.534613 6.143609 43 H 10.716422 5.131479 2.763152 4.512170 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611110 2.214124 0.000000 39 H 8.327162 4.662697 2.451957 0.000000 40 H 6.541645 6.332074 4.959925 4.304430 0.000000 41 H 4.109043 4.800550 4.301304 4.958711 2.479728 42 H 2.672822 7.088570 8.495613 10.404710 8.888842 43 H 3.319247 6.071372 7.702993 9.812190 9.057415 41 42 43 41 H 0.000000 42 H 6.523311 0.000000 43 H 6.685873 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278052232 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000043 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1291. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1732 545. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000857 0.000000119 0.000000294 2 9 -0.000001282 -0.000001457 0.000000631 3 9 -0.000001331 -0.000000043 -0.000000542 4 8 0.000000060 -0.000000066 0.000000013 5 1 0.000000088 -0.000000354 0.000000317 6 7 -0.000000767 0.000000233 -0.000000563 7 7 -0.000001364 0.000000267 -0.000000736 8 7 -0.000000588 0.000000340 -0.000000583 9 7 0.000000391 0.000000136 0.000000059 10 7 0.000001725 0.000000452 0.000000374 11 6 -0.000001269 0.000000190 -0.000000682 12 6 -0.000000651 0.000000359 -0.000000477 13 6 -0.000000495 0.000000473 -0.000000575 14 6 -0.000000324 -0.000000006 -0.000000125 15 6 -0.000000832 -0.000000389 -0.000000005 16 6 -0.000000829 -0.000000760 0.000000259 17 6 -0.000001273 -0.000001126 0.000000351 18 6 -0.000001722 -0.000001135 0.000000181 19 6 -0.000001687 -0.000000678 -0.000000080 20 6 -0.000001225 -0.000000386 -0.000000186 21 6 -0.000000186 0.000000092 -0.000000128 22 6 0.000000323 0.000000084 0.000000060 23 6 0.000001271 0.000000202 0.000000346 24 6 0.000000922 0.000000182 0.000000230 25 6 0.000001096 0.000000257 0.000000231 26 6 0.000001625 0.000000322 0.000000418 27 6 0.000001783 0.000000398 0.000000449 28 6 0.000001421 0.000000360 0.000000326 29 6 0.000000901 0.000000267 0.000000173 30 6 0.000000743 0.000000229 0.000000124 31 6 0.000001622 0.000000385 0.000000285 32 1 -0.000001674 0.000000144 -0.000000811 33 1 -0.000000082 0.000000351 -0.000000317 34 1 -0.000000523 -0.000000772 0.000000405 35 1 -0.000002020 -0.000001407 0.000000298 36 1 -0.000000479 0.000000089 -0.000000271 37 1 0.000001648 0.000000223 0.000000495 38 1 0.000001908 0.000000352 0.000000530 39 1 0.000002206 0.000000431 0.000000562 40 1 0.000000620 0.000000261 0.000000037 41 1 0.000000331 0.000000176 -0.000000003 42 1 -0.000000775 0.000000517 -0.000000753 43 1 -0.000000166 0.000000690 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002206 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000018 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 39 DE= -6.32D-11 DEPred=-6.58D-12 R= 9.61D+00 Trust test= 9.61D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 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 --- 0.00081 0.00280 0.00425 0.00483 0.00684 Eigenvalues --- 0.01176 0.01514 0.01562 0.01696 0.01798 Eigenvalues --- 0.01826 0.01869 0.01880 0.02034 0.02071 Eigenvalues --- 0.02075 0.02104 0.02138 0.02143 0.02176 Eigenvalues --- 0.02182 0.02186 0.02210 0.02216 0.02241 Eigenvalues --- 0.02313 0.02412 0.02471 0.02501 0.02527 Eigenvalues --- 0.02573 0.03972 0.04373 0.04751 0.05175 Eigenvalues --- 0.05520 0.06332 0.06562 0.07123 0.07425 Eigenvalues --- 0.07666 0.08396 0.09398 0.12039 0.12716 Eigenvalues --- 0.15221 0.15730 0.15830 0.15928 0.15951 Eigenvalues --- 0.15995 0.16003 0.16005 0.16034 0.16128 Eigenvalues --- 0.16246 0.16494 0.18904 0.21100 0.22027 Eigenvalues --- 0.22559 0.22957 0.23046 0.23654 0.23704 Eigenvalues --- 0.23921 0.24261 0.24518 0.24823 0.24969 Eigenvalues --- 0.25059 0.25150 0.25499 0.25863 0.26336 Eigenvalues --- 0.27484 0.28657 0.32133 0.33363 0.34359 Eigenvalues --- 0.34445 0.34809 0.34962 0.35221 0.35331 Eigenvalues --- 0.35367 0.35394 0.35448 0.35557 0.35801 Eigenvalues --- 0.35838 0.35935 0.36438 0.37004 0.40133 Eigenvalues --- 0.40361 0.40794 0.41307 0.41915 0.42480 Eigenvalues --- 0.43193 0.44382 0.44872 0.45582 0.46024 Eigenvalues --- 0.46399 0.46618 0.46935 0.47302 0.48736 Eigenvalues --- 0.49261 0.50866 0.51665 0.52414 0.52438 Eigenvalues --- 0.53524 0.54450 0.55177 0.56677 0.57353 Eigenvalues --- 0.60112 0.66327 1.27041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-5.69057160D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.11249768D-04 Skip linear search -- no minimum in search direction. 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 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 -0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 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0.00000 0.00000 0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76747 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 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0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00000 -0.00000 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00000 -0.00000 -1.95968 D48 1.19423 0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00000 -0.00000 2.22541 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 0.00000 0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 -0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00001 -0.00001 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08501 -0.00000 0.00000 -0.00005 -0.00005 -3.08505 D80 0.05690 -0.00000 0.00000 -0.00005 -0.00005 0.05686 D81 0.06757 -0.00000 0.00000 -0.00005 -0.00005 0.06752 D82 -3.07371 -0.00000 0.00000 -0.00005 -0.00005 -3.07376 D83 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00001 -0.00001 -3.13414 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 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=-4.517729D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197593 5.351219 7.723075 2 9 0 -0.351445 7.412377 1.488955 3 9 0 2.969379 10.153670 4.811158 4 8 0 2.744509 5.923783 5.048025 5 1 0 1.798223 5.735782 4.992921 6 7 0 5.145900 6.096530 1.610932 7 7 0 4.904094 8.155174 2.515770 8 7 0 4.750341 7.200311 3.458159 9 7 0 1.890981 7.721232 8.747830 10 7 0 -0.116462 9.160990 15.935328 11 6 0 5.139597 7.442894 1.429932 12 6 0 4.892689 5.982998 2.900740 13 6 0 4.428730 7.546265 4.818429 14 6 0 2.933033 7.315289 5.139483 15 6 0 2.023389 8.094934 4.132477 16 6 0 1.200374 7.391777 3.247525 17 6 0 0.433757 8.101268 2.335457 18 6 0 0.406878 9.497963 2.325294 19 6 0 1.252942 10.178774 3.177281 20 6 0 2.057610 9.486811 4.038907 21 6 0 2.582352 7.838043 6.474529 22 6 0 2.215821 7.116936 7.596726 23 6 0 1.756144 5.499255 9.344248 24 6 0 1.640009 6.842446 9.726897 25 6 0 1.265422 7.317471 11.067666 26 6 0 1.061383 6.429073 12.131470 27 6 0 0.705760 6.899091 13.385329 28 6 0 0.549584 8.275699 13.592401 29 6 0 0.753447 9.173307 12.535719 30 6 0 1.108338 8.692878 11.286405 31 6 0 0.182255 8.764377 14.884820 32 1 0 5.319719 7.913515 0.472835 33 1 0 4.804478 5.067720 3.467808 34 1 0 1.182471 6.309107 3.206038 35 1 0 -0.322603 9.997893 1.688768 36 1 0 2.599808 8.915538 6.602660 37 1 0 1.593535 4.616946 9.948377 38 1 0 1.182615 5.360133 11.993163 39 1 0 0.549720 6.207021 14.205473 40 1 0 0.632216 10.238559 12.699479 41 1 0 1.267655 9.378801 10.462052 42 1 0 4.684201 8.594224 4.960696 43 1 0 5.018563 6.927922 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043452 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574099 0.966353 0.000000 6 N 6.826881 5.653949 5.607056 4.196443 4.772308 7 N 6.504102 5.406181 3.606372 4.006898 4.651469 8 N 5.303318 5.472747 3.704695 2.860168 3.635291 9 N 2.600210 7.603626 4.751535 4.200939 4.248524 10 N 9.343998 14.553713 11.586846 11.713156 11.624731 11 C 7.254939 5.491444 4.846735 4.597254 5.174350 12 C 5.560360 5.615799 4.974266 3.037930 3.743535 13 C 4.270032 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633508 2.789473 2.479143 17 C 6.300819 1.344499 4.095220 4.176008 3.810434 18 C 7.038337 2.371536 3.629860 5.064834 4.817269 19 C 6.697902 3.616276 2.369882 4.881537 4.830534 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800371 2.877276 2.392823 2.688777 22 C 1.770325 6.631968 4.189152 2.863390 2.976874 23 C 1.686710 8.355094 6.609419 4.428839 4.357954 24 C 2.559289 8.494374 6.074201 4.894456 4.864182 25 C 3.990160 9.714678 7.077527 6.353436 6.299853 26 C 4.678321 10.780821 8.432084 7.298180 7.209888 27 C 6.056615 11.954281 9.446304 8.638191 8.542791 28 C 6.761472 12.167604 9.300130 9.129927 9.053251 29 C 6.313117 11.240670 8.095697 8.401744 8.354756 30 C 5.005045 9.988026 6.893925 7.018712 6.987725 31 C 8.185464 13.474491 10.544044 10.554461 10.470597 32 H 8.299338 5.783229 5.418804 5.614544 6.129814 33 H 4.998353 5.999735 5.571271 2.733753 3.436546 34 H 4.727752 2.553131 4.533223 2.445680 1.975044 35 H 8.022208 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092566 2.208853 3.374674 3.653032 37 H 2.419919 9.119166 7.677192 5.200578 5.084313 38 H 4.389067 10.812189 8.817693 7.140879 7.037292 39 H 6.743097 12.805264 10.473010 9.421049 9.308702 40 H 7.148503 11.603049 8.227706 9.034590 9.001423 41 H 4.958648 9.327635 5.952217 6.590139 6.592760 42 H 4.932651 6.229566 2.322681 3.301710 4.062094 43 H 3.922626 6.719989 3.883140 2.526596 3.471121 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935829 6.035554 0.000000 10 N 15.565080 14.363224 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523677 12 C 1.319322 2.206055 1.346414 6.798541 14.321024 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387382 2.478443 3.777675 11.369095 15 C 4.483512 3.303912 2.948105 4.632350 12.042539 16 C 4.463550 3.851725 3.561361 5.553272 12.878064 17 C 5.171867 4.474298 4.550285 6.586840 13.652189 18 C 5.876936 4.697267 5.042644 6.827028 13.624261 19 C 5.854339 4.226520 4.602384 6.121897 12.871633 20 C 5.189085 3.492230 3.579965 5.031798 12.097835 21 C 5.767081 4.600308 3.769001 2.378978 9.926758 22 C 6.742131 5.841307 4.853708 1.340050 8.896628 23 C 8.464713 7.974434 6.819447 2.304577 7.768996 24 C 8.872235 8.023581 7.007090 1.339337 6.856053 25 C 10.294592 9.331485 8.370364 2.436388 5.385378 26 C 11.290509 10.497978 9.456720 3.715768 4.829081 27 C 12.609337 11.719687 10.723715 4.856651 3.506385 28 C 13.016547 11.902439 11.022962 5.057336 2.591653 29 C 12.170094 10.893294 10.112862 4.213148 3.509164 30 C 10.800820 9.571882 8.762042 2.828602 4.830296 31 C 14.420516 13.253689 12.404930 6.455272 1.161939 32 H 2.151026 2.098744 3.121700 8.959283 16.437668 33 H 2.150117 3.232440 2.133300 6.588492 14.014620 34 H 4.277654 4.211284 3.686124 5.762598 13.109359 35 H 6.717977 5.603384 6.057390 7.740381 14.272610 36 H 6.272698 4.752952 4.177880 2.555496 9.723018 37 H 9.182671 8.872570 7.665646 3.341613 7.708178 38 H 11.137353 10.558534 9.431925 4.075384 5.628035 39 H 13.407443 12.625570 11.581735 5.820454 3.487425 40 H 12.668293 11.238210 10.563707 4.851491 3.491760 41 H 10.205705 8.824078 8.119694 2.464676 5.649777 42 H 4.203875 2.493749 2.050607 4.786082 11.992087 43 H 3.978746 3.228537 2.077084 4.578325 11.842979 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259941 1.547105 0.000000 15 C 4.176081 3.769659 2.560710 1.565043 0.000000 16 C 4.338633 3.967128 3.593590 2.566605 1.398186 17 C 4.837185 4.968772 4.736348 3.837540 2.399219 18 C 5.236755 5.727880 5.118607 4.366369 2.801340 19 C 5.064025 5.561364 4.439493 3.856486 2.418341 20 C 4.525813 4.648634 3.161579 2.587110 1.395438 21 C 5.669533 4.642286 2.497382 1.476007 2.421495 22 C 6.832574 5.523018 3.577741 2.567447 3.604793 23 C 8.823938 7.182668 5.640568 4.728964 5.828510 24 C 9.024815 7.610190 5.689058 4.789557 5.745715 25 C 10.388016 9.035296 7.007984 6.158270 7.019673 26 C 11.497069 10.004213 8.128205 7.292211 8.227056 27 C 12.762686 11.326791 9.363286 8.551488 9.422391 28 C 13.026413 11.765656 9.620938 8.834877 9.575748 29 C 12.065287 10.961032 8.701238 7.931402 8.566804 30 C 10.722106 9.590836 7.360329 6.558347 7.236956 31 C 14.399846 13.173550 10.993115 10.229283 10.929355 32 H 1.081648 3.131129 4.451170 5.275579 4.928659 33 H 3.147490 1.080315 2.847551 3.368734 4.164165 34 H 4.483176 3.737013 3.829955 2.795546 2.180507 35 H 6.035780 6.692348 6.195193 5.450042 3.885440 36 H 5.947799 5.249886 2.898852 2.193792 2.665981 37 H 9.650100 7.900614 6.552527 5.674572 6.790130 38 H 11.470721 9.839958 8.172714 7.338905 8.365191 39 H 13.631170 12.112330 10.244847 9.439312 10.353799 40 H 12.455317 11.501162 9.152755 8.425724 8.940024 41 H 10.015930 9.046866 6.723174 5.946538 6.502535 42 H 3.741556 3.332475 1.087991 2.175829 2.831106 43 H 4.104066 2.768328 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670939 4.970329 4.256547 2.987648 22 C 4.474620 5.641420 6.060492 5.462003 4.277782 23 C 6.407851 7.592255 8.189988 7.757744 6.643654 24 C 6.517461 7.594279 7.959655 7.360596 6.286516 25 C 7.820765 8.806673 9.051006 8.393175 7.398450 26 C 8.937035 9.957512 10.295997 9.709503 8.708147 27 C 10.161813 11.118403 11.365203 10.735919 9.791803 28 C 10.402947 11.258892 11.334108 10.610897 9.747317 29 C 9.468059 10.261424 10.221463 9.425541 8.602032 30 C 8.144011 8.995807 9.024507 8.245404 7.352392 31 C 11.762110 12.569387 12.582937 11.841172 11.030535 32 H 4.994008 5.232326 5.484348 5.383688 5.082664 33 H 4.294104 5.439471 6.345965 6.230625 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854260 4.841903 3.891405 2.682007 37 H 7.263310 8.452345 9.129287 8.769131 7.671557 38 H 8.978534 10.067070 10.544719 10.047090 9.003626 39 H 11.040997 12.020770 12.328396 11.742672 10.788411 40 H 9.887690 10.583967 10.403028 9.542596 8.809222 41 H 7.483461 8.268557 8.183030 7.328578 6.472441 42 H 4.064221 5.020077 5.104663 4.179104 2.923249 43 H 4.457163 5.692980 6.160356 5.490160 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729671 3.019249 2.507521 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470383 5.546247 4.968858 3.756113 2.421038 30 C 5.104665 4.162192 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596908 7.811437 9.860511 10.016242 11.359711 33 H 4.653269 5.286625 6.634087 7.234619 8.680101 34 H 3.870445 4.582416 6.217924 6.558612 7.926466 35 H 6.000602 7.046097 9.119502 8.855519 9.882824 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209237 4.845877 2.713861 2.746347 2.166696 39 H 8.158390 6.875999 5.058448 4.652971 3.404579 40 H 6.950936 6.187926 5.914541 4.624443 3.405366 41 H 4.472438 3.771623 4.066815 2.666870 2.148453 42 H 2.698383 3.901787 6.112927 5.920515 7.114298 43 H 2.777340 3.505475 5.240663 5.412080 6.726023 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500430 13.749551 13.964540 12.959594 11.630839 33 H 9.535360 10.886259 11.441270 10.746800 9.377296 34 H 8.927059 10.207511 10.589833 9.768861 8.424974 35 H 11.122137 12.143708 12.059152 10.931340 9.791082 36 H 6.254359 7.325167 7.312270 6.219059 4.920521 37 H 2.886674 4.220067 5.268322 5.306648 4.317286 38 H 1.084647 2.129297 3.385087 3.875415 3.407670 39 H 2.147694 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320619 9.469736 9.576160 8.553779 7.267126 43 H 7.738714 8.987952 9.342329 8.528639 7.203483 31 32 33 34 35 31 C 0.000000 32 H 15.323929 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975922 5.211654 3.837773 0.000000 35 H 13.263191 6.136686 7.332022 4.263156 0.000000 36 H 8.629113 6.780613 5.430798 4.509918 5.818790 37 H 6.600103 10.702228 7.246456 6.963584 10.042276 38 H 4.577256 12.504133 9.267420 8.838219 11.399783 39 H 2.671444 14.637293 11.605965 11.018092 13.107233 40 H 2.674208 13.299223 11.374054 10.289256 11.054654 41 H 4.595267 10.878912 8.945054 7.879087 8.937713 42 H 10.898839 4.583464 3.831373 4.534612 6.143606 43 H 10.716425 5.131478 2.763154 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611117 2.214121 0.000000 39 H 8.327166 4.662698 2.451956 0.000000 40 H 6.541637 6.332079 4.959925 4.304430 0.000000 41 H 4.109033 4.800554 4.301304 4.958711 2.479728 42 H 2.672823 7.088576 8.495648 10.404738 8.888824 43 H 3.319244 6.071376 7.703034 9.812221 9.057389 41 42 43 41 H 0.000000 42 H 6.523286 0.000000 43 H 6.685840 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278026968 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000040 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1711 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2506 1725. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000897 0.000000135 0.000000278 2 9 -0.000001265 -0.000001439 0.000000627 3 9 -0.000001318 -0.000000062 -0.000000565 4 8 0.000000108 -0.000000037 0.000000087 5 1 0.000000040 -0.000000345 0.000000331 6 7 -0.000000857 0.000000274 -0.000000595 7 7 -0.000001165 0.000000251 -0.000000758 8 7 -0.000000801 0.000000336 -0.000000586 9 7 0.000000447 0.000000146 0.000000002 10 7 0.000001754 0.000000439 0.000000337 11 6 -0.000001343 0.000000235 -0.000000753 12 6 -0.000000415 0.000000347 -0.000000385 13 6 -0.000000536 0.000000359 -0.000000497 14 6 -0.000000382 0.000000064 -0.000000181 15 6 -0.000000768 -0.000000480 0.000000051 16 6 -0.000000876 -0.000000724 0.000000214 17 6 -0.000001280 -0.000001079 0.000000378 18 6 -0.000001646 -0.000001133 0.000000189 19 6 -0.000001731 -0.000000804 -0.000000113 20 6 -0.000001268 -0.000000294 -0.000000182 21 6 -0.000000191 0.000000043 -0.000000205 22 6 0.000000291 0.000000136 0.000000079 23 6 0.000001204 0.000000178 0.000000335 24 6 0.000000877 0.000000196 0.000000313 25 6 0.000001118 0.000000282 0.000000243 26 6 0.000001646 0.000000338 0.000000388 27 6 0.000001809 0.000000415 0.000000450 28 6 0.000001451 0.000000325 0.000000264 29 6 0.000000879 0.000000273 0.000000161 30 6 0.000000741 0.000000180 0.000000088 31 6 0.000001549 0.000000436 0.000000420 32 1 -0.000001672 0.000000142 -0.000000829 33 1 -0.000000083 0.000000362 -0.000000324 34 1 -0.000000532 -0.000000776 0.000000403 35 1 -0.000002034 -0.000001413 0.000000312 36 1 -0.000000481 0.000000103 -0.000000269 37 1 0.000001646 0.000000184 0.000000540 38 1 0.000001940 0.000000321 0.000000506 39 1 0.000002212 0.000000425 0.000000584 40 1 0.000000604 0.000000271 0.000000044 41 1 0.000000319 0.000000181 -0.000000019 42 1 -0.000000770 0.000000534 -0.000000743 43 1 -0.000000118 0.000000677 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 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 0.000000023 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 40 DE= 3.59D-11 DEPred=-4.52D-12 R=-7.95D+00 Trust test=-7.95D+00 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 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 --- 0.00075 0.00278 0.00435 0.00497 0.00690 Eigenvalues --- 0.01177 0.01513 0.01560 0.01696 0.01796 Eigenvalues --- 0.01825 0.01859 0.01906 0.02033 0.02071 Eigenvalues --- 0.02075 0.02100 0.02138 0.02143 0.02174 Eigenvalues --- 0.02183 0.02184 0.02210 0.02216 0.02236 Eigenvalues --- 0.02311 0.02413 0.02472 0.02500 0.02527 Eigenvalues --- 0.02576 0.03955 0.04403 0.04751 0.05162 Eigenvalues --- 0.05523 0.06343 0.06570 0.07081 0.07420 Eigenvalues --- 0.07667 0.08394 0.09414 0.12013 0.12693 Eigenvalues --- 0.15177 0.15730 0.15831 0.15927 0.15955 Eigenvalues --- 0.15994 0.16003 0.16005 0.16036 0.16132 Eigenvalues --- 0.16250 0.16501 0.18863 0.21123 0.22025 Eigenvalues --- 0.22561 0.22937 0.23038 0.23655 0.23720 Eigenvalues --- 0.23919 0.24261 0.24530 0.24818 0.24985 Eigenvalues --- 0.25056 0.25154 0.25515 0.25864 0.26333 Eigenvalues --- 0.27500 0.28704 0.32109 0.33405 0.34354 Eigenvalues --- 0.34430 0.34822 0.34963 0.35223 0.35332 Eigenvalues --- 0.35367 0.35393 0.35448 0.35557 0.35801 Eigenvalues --- 0.35845 0.35938 0.36485 0.37111 0.40207 Eigenvalues --- 0.40411 0.40860 0.41308 0.41922 0.42482 Eigenvalues --- 0.43210 0.44382 0.44955 0.45578 0.46060 Eigenvalues --- 0.46406 0.46622 0.46948 0.47354 0.48758 Eigenvalues --- 0.49270 0.50853 0.51664 0.52432 0.52531 Eigenvalues --- 0.53514 0.54437 0.55220 0.56686 0.57275 Eigenvalues --- 0.60125 0.66485 1.27040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-7.68570173D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.46006310D-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 3.34543 -0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 -0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 -0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 -0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00001 -0.00001 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 -0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.13685 -0.00000 0.00000 -0.00000 -0.00000 3.13685 D10 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D11 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10648 0.00000 0.00000 0.00000 0.00000 -3.10648 D14 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D15 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D16 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D17 -3.13563 -0.00000 0.00000 -0.00000 -0.00000 -3.13563 D18 3.10428 -0.00000 0.00000 -0.00000 -0.00000 3.10428 D19 -0.03799 0.00000 0.00000 0.00000 0.00000 -0.03799 D20 1.78242 -0.00000 0.00000 -0.00000 -0.00000 1.78242 D21 -0.33284 -0.00000 0.00000 -0.00000 -0.00000 -0.33284 D22 -2.41164 0.00000 0.00000 -0.00000 -0.00000 -2.41164 D23 -1.31094 -0.00000 0.00000 -0.00000 -0.00000 -1.31094 D24 2.85700 -0.00000 0.00000 -0.00000 -0.00000 2.85700 D25 0.77819 0.00000 0.00000 -0.00000 -0.00000 0.77819 D26 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00954 -0.00000 0.00000 -0.00000 -0.00000 -0.00954 D29 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D30 1.14619 0.00000 0.00000 0.00000 0.00000 1.14619 D31 -0.96776 0.00000 0.00000 0.00000 0.00000 -0.96776 D32 -3.01125 0.00000 0.00000 0.00000 0.00000 -3.01125 D33 -3.04701 0.00000 0.00000 0.00000 0.00000 -3.04700 D34 1.12223 -0.00000 0.00000 0.00000 0.00000 1.12223 D35 -0.92126 0.00000 0.00000 0.00000 0.00000 -0.92126 D36 -0.95802 0.00000 0.00000 0.00000 0.00000 -0.95802 D37 -3.07197 -0.00000 0.00000 0.00000 0.00000 -3.07197 D38 1.16772 0.00000 0.00000 0.00000 0.00000 1.16773 D39 -0.04576 -0.00000 0.00000 -0.00000 -0.00000 -0.04576 D40 -3.12752 -0.00000 0.00000 -0.00000 -0.00000 -3.12752 D41 1.99850 0.00000 0.00000 -0.00000 -0.00000 1.99850 D42 -1.08325 0.00000 0.00000 -0.00000 -0.00000 -1.08326 D43 -2.17921 0.00000 0.00000 -0.00000 -0.00000 -2.17921 D44 1.02222 0.00000 0.00000 -0.00000 -0.00000 1.02222 D45 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0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 -0.00000 0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 0.00000 0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 -0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08478 0.00000 0.00000 -0.00000 -0.00000 0.08477 D72 -3.11467 0.00000 0.00000 -0.00001 -0.00001 -3.11468 D73 -3.06895 0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 0.00000 0.00000 -0.00000 -0.00000 0.01479 D75 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D76 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12867 -0.00000 0.00000 0.00001 0.00001 -3.12866 D78 0.00250 0.00000 0.00000 0.00001 0.00001 0.00250 D79 -3.08505 0.00000 0.00000 0.00007 0.00007 -3.08498 D80 0.05686 0.00000 0.00000 0.00007 0.00007 0.05693 D81 0.06752 0.00000 0.00000 0.00008 0.00008 0.06759 D82 -3.07376 0.00000 0.00000 0.00007 0.00007 -3.07368 D83 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00001 0.00001 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 0.00000 0.00000 -0.00001 -0.00001 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-9.411653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197564 5.351220 7.723071 2 9 0 -0.351430 7.412411 1.488932 3 9 0 2.969396 10.153667 4.811162 4 8 0 2.744483 5.923782 5.048023 5 1 0 1.798195 5.735791 4.992915 6 7 0 5.145894 6.096515 1.610938 7 7 0 4.904104 8.155159 2.515782 8 7 0 4.750337 7.200294 3.458167 9 7 0 1.890972 7.721233 8.747830 10 7 0 -0.116445 9.160983 15.935338 11 6 0 5.139604 7.442880 1.429942 12 6 0 4.892676 5.982982 2.900745 13 6 0 4.428723 7.546247 4.818436 14 6 0 2.933021 7.315286 5.139482 15 6 0 2.023391 8.094942 4.132471 16 6 0 1.200376 7.391794 3.247512 17 6 0 0.433772 8.101294 2.335439 18 6 0 0.406908 9.497988 2.325278 19 6 0 1.252971 10.178790 3.177273 20 6 0 2.057627 9.486818 4.038903 21 6 0 2.582340 7.838043 6.474527 22 6 0 2.215804 7.116937 7.596724 23 6 0 1.756123 5.499256 9.344245 24 6 0 1.639999 6.842448 9.726896 25 6 0 1.265419 7.317472 11.067668 26 6 0 1.061465 6.429078 12.131492 27 6 0 0.705847 6.899094 13.385352 28 6 0 0.549592 8.275696 13.592407 29 6 0 0.753371 9.173300 12.535705 30 6 0 1.108259 8.692873 11.286389 31 6 0 0.182268 8.764372 14.884828 32 1 0 5.319735 7.913503 0.472848 33 1 0 4.804454 5.067703 3.467809 34 1 0 1.182464 6.309124 3.206024 35 1 0 -0.322564 9.997927 1.688747 36 1 0 2.599804 8.915537 6.602659 37 1 0 1.593503 4.616949 9.948373 38 1 0 1.182766 5.360144 11.993199 39 1 0 0.549874 6.207028 14.205512 40 1 0 0.632078 10.238547 12.699452 41 1 0 1.267511 9.378792 10.462021 42 1 0 4.684205 8.594203 4.960709 43 1 0 5.018546 6.927896 5.499770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043463 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789773 4.946496 4.242478 0.000000 5 H 2.785883 4.439577 4.574098 0.966353 0.000000 6 N 6.826879 5.653940 5.607054 4.196446 4.772313 7 N 6.504098 5.406176 3.606370 4.006900 4.651472 8 N 5.303313 5.472743 3.704694 2.860171 3.635294 9 N 2.600210 7.603640 4.751535 4.200938 4.248526 10 N 9.343996 14.553741 11.586852 11.713156 11.624733 11 C 7.254937 5.491436 4.846732 4.597257 5.174354 12 C 5.560358 5.615794 4.974266 3.037934 3.743540 13 C 4.270025 5.826952 2.988031 2.349844 3.198104 14 C 3.327670 4.911575 2.857538 1.407194 1.950415 15 C 4.522251 3.618553 2.365142 2.464171 2.521243 16 C 5.018860 2.345450 3.633508 2.789473 2.479146 17 C 6.300829 1.344499 4.095220 4.176009 3.810437 18 C 7.038346 2.371536 3.629860 5.064834 4.817270 19 C 6.697908 3.616276 2.369882 4.881536 4.830534 20 C 5.540384 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800374 2.877276 2.392822 2.688776 22 C 1.770326 6.631978 4.189151 2.863389 2.976875 23 C 1.686710 8.355112 6.609419 4.428838 4.357958 24 C 2.559288 8.494393 6.074201 4.894455 4.864185 25 C 3.990159 9.714701 7.077528 6.353435 6.299856 26 C 4.678319 10.780877 8.432081 7.298178 7.209903 27 C 6.056613 11.954336 9.446303 8.638190 8.542804 28 C 6.761470 12.167630 9.300134 9.129926 9.053253 29 C 6.313116 11.240664 8.095706 8.401743 8.354748 30 C 5.005044 9.988015 6.893933 7.018711 6.987715 31 C 8.185462 13.474519 10.544049 10.554460 10.470600 32 H 8.299336 5.783220 5.418800 5.614546 6.129818 33 H 4.998351 5.999730 5.571272 2.733757 3.436551 34 H 4.727761 2.553131 4.533223 2.445680 1.975048 35 H 8.022219 2.593386 4.539904 6.106567 5.794906 36 H 3.757855 6.092568 2.208852 3.374673 3.653031 37 H 2.419920 9.119185 7.677192 5.200577 5.084317 38 H 4.389064 10.812270 8.817685 7.140877 7.037317 39 H 6.743095 12.805339 10.473007 9.421048 9.308723 40 H 7.148502 11.603021 8.227720 9.034590 9.001408 41 H 4.958647 9.327591 5.952231 6.590137 6.592738 42 H 4.932643 6.229566 2.322684 3.301710 4.062094 43 H 3.922616 6.719987 3.883143 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010583 6.935825 6.035551 0.000000 10 N 15.565077 14.363220 13.535497 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011402 15.523673 12 C 1.319322 2.206055 1.346414 6.798540 14.321020 13 C 3.592228 2.428781 1.439948 4.680911 12.118227 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483510 3.303909 2.948103 4.632356 12.042550 16 C 4.463545 3.851721 3.561358 5.553282 12.878081 17 C 5.171860 4.474292 4.550281 6.586853 13.652213 18 C 5.876929 4.697261 5.042640 6.827040 13.624287 19 C 5.854333 4.226514 4.602380 6.121906 12.871653 20 C 5.189081 3.492227 3.579963 5.031804 12.097848 21 C 5.767081 4.600306 3.769000 2.378978 9.926759 22 C 6.742130 5.841304 4.853706 1.340050 8.896628 23 C 8.464710 7.974429 6.819441 2.304578 7.768993 24 C 8.872231 8.023575 7.007084 1.339337 6.856052 25 C 10.294589 9.331479 8.370358 2.436389 5.385378 26 C 11.290492 10.497957 9.456697 3.715766 4.829081 27 C 12.609321 11.719668 10.723695 4.856650 3.506385 28 C 13.016544 11.902434 11.022956 5.057337 2.591653 29 C 12.170103 10.893303 10.112872 4.213150 3.509164 30 C 10.800830 9.571892 8.762054 2.828605 4.830296 31 C 14.420513 13.253685 12.404925 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959280 16.437666 33 H 2.150117 3.232440 2.133300 6.588491 14.014617 34 H 4.277649 4.211280 3.686120 5.762608 13.109375 35 H 6.717968 5.603377 6.057385 7.740395 14.272642 36 H 6.272698 4.752951 4.177880 2.555496 9.723021 37 H 9.182670 8.872566 7.665641 3.341612 7.708172 38 H 11.137323 10.558498 9.431886 4.075380 5.628036 39 H 13.407420 12.625542 11.581705 5.820452 3.487425 40 H 12.668311 11.238231 10.563729 4.851494 3.491760 41 H 10.205727 8.824103 8.119723 2.464682 5.649777 42 H 4.203875 2.493749 2.050607 4.786074 11.992079 43 H 3.978746 3.228537 2.077084 4.578318 11.842969 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176078 3.769658 2.560709 1.565043 0.000000 16 C 4.338627 3.967125 3.593589 2.566605 1.398186 17 C 4.837178 4.968767 4.736347 3.837539 2.399219 18 C 5.236746 5.727875 5.118606 4.366369 2.801340 19 C 5.064018 5.561360 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421497 22 C 6.832572 5.523017 3.577737 2.567447 3.604797 23 C 8.823934 7.182664 5.640559 4.728963 5.828517 24 C 9.024810 7.610186 5.689050 4.789557 5.745722 25 C 10.388012 9.035291 7.007976 6.158270 7.019682 26 C 11.497050 10.004193 8.128178 7.292207 8.227073 27 C 12.762669 11.326773 9.363261 8.551485 9.422408 28 C 13.026409 11.765652 9.620931 8.834878 9.575758 29 C 12.065296 10.961042 8.701250 7.931407 8.566805 30 C 10.722116 9.590847 7.360343 6.558351 7.236956 31 C 14.399842 13.173546 10.993109 10.229284 10.929366 32 H 1.081648 3.131129 4.451170 5.275579 4.928655 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483172 3.737009 3.829953 2.795545 2.180507 35 H 6.035770 6.692342 6.195192 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665981 37 H 9.650098 7.900611 6.552519 5.674572 6.790137 38 H 11.470690 9.839923 8.172668 7.338897 8.365214 39 H 13.631146 12.112303 10.244812 9.439308 10.353822 40 H 12.455335 11.501182 9.152781 8.425730 8.940020 41 H 10.015952 9.046891 6.723208 5.946545 6.502524 42 H 3.741556 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538727 4.670942 4.970332 4.256549 2.987649 22 C 4.474627 5.641428 6.060500 5.462009 4.277785 23 C 6.407863 7.592271 8.190003 7.757754 6.643659 24 C 6.517474 7.594295 7.959671 7.360607 6.286523 25 C 7.820779 8.806692 9.051026 8.393190 7.398458 26 C 8.937070 9.957557 10.296042 9.709534 8.708163 27 C 10.161846 11.118448 11.365248 10.735951 9.791820 28 C 10.402964 11.258914 11.334132 10.610916 9.747329 29 C 9.468057 10.261421 10.221462 9.425544 8.602036 30 C 8.144006 8.995799 9.024501 8.245402 7.352394 31 C 11.762127 12.569410 12.582962 11.841192 11.030547 32 H 4.994002 5.232318 5.484338 5.383680 5.082659 33 H 4.294102 5.439467 6.345961 6.230622 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941726 4.854261 4.841904 3.891406 2.682007 37 H 7.263323 8.452361 9.129301 8.769141 7.671563 38 H 8.978582 10.067135 10.544781 10.047130 9.003646 39 H 11.041041 12.020830 12.328456 11.742713 10.788433 40 H 9.887675 10.583947 10.403010 9.542587 8.809221 41 H 7.483435 8.268521 8.182996 7.328558 6.472433 42 H 4.064221 5.020077 5.104664 4.179105 2.923251 43 H 4.457161 5.692978 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024906 4.729669 3.019248 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470388 5.546249 4.968855 3.756113 2.421037 30 C 5.104671 4.162194 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620880 5.694122 4.223440 32 H 6.596907 7.811435 9.860507 10.016238 11.359706 33 H 4.653271 5.286625 6.634084 7.234616 8.680097 34 H 3.870447 4.582423 6.217936 6.558624 7.926481 35 H 6.000605 7.046106 9.119519 8.855538 9.882848 36 H 1.085226 2.090594 4.460837 3.870372 4.926530 37 H 4.839509 3.488187 1.081611 2.236976 2.941646 38 H 6.209229 4.845872 2.713861 2.746345 2.166696 39 H 8.158385 6.875997 5.058447 4.652970 3.404579 40 H 6.950944 6.187929 5.914538 4.624443 3.405366 41 H 4.472448 3.771627 4.066812 2.666870 2.148453 42 H 2.698381 3.901781 6.112917 5.920505 7.114287 43 H 2.777340 3.505469 5.240650 5.412068 6.726011 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500414 13.749536 13.964536 12.959602 11.630847 33 H 9.535340 10.886241 11.441265 10.746811 9.377308 34 H 8.927094 10.207544 10.589848 9.768858 8.424967 35 H 11.122191 12.143762 12.059181 10.931338 9.791075 36 H 6.254355 7.325165 7.312273 6.219067 4.920529 37 H 2.886673 4.220064 5.268316 5.306641 4.317280 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320585 9.469706 9.576152 8.553793 7.267142 43 H 7.738672 8.987915 9.342317 8.528654 7.203503 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859949 4.163398 0.000000 34 H 11.975938 5.211650 3.837769 0.000000 35 H 13.263222 6.136674 7.332017 4.263156 0.000000 36 H 8.629116 6.780611 5.430801 4.509919 5.818791 37 H 6.600097 10.702226 7.246454 6.963597 10.042294 38 H 4.577257 12.504104 9.267384 8.838269 11.399858 39 H 2.671444 14.637270 11.605937 11.018137 13.107306 40 H 2.674208 13.299240 11.374075 10.289240 11.054631 41 H 4.595268 10.878932 8.945080 7.879060 8.937673 42 H 10.898831 4.583464 3.831372 4.534611 6.143607 43 H 10.716415 5.131479 2.763153 4.512169 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611106 2.214126 0.000000 39 H 8.327161 4.662697 2.451957 0.000000 40 H 6.541649 6.332071 4.959926 4.304430 0.000000 41 H 4.109049 4.800547 4.301304 4.958711 2.479728 42 H 2.672823 7.088567 8.495594 10.404695 8.888855 43 H 3.319246 6.071365 7.702965 9.812167 9.057424 41 42 43 41 H 0.000000 42 H 6.523328 0.000000 43 H 6.685887 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168476 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5276798217 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000066 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 2666. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1915 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2834 2589. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000866 0.000000139 0.000000294 2 9 -0.000001275 -0.000001455 0.000000632 3 9 -0.000001179 0.000000067 -0.000000422 4 8 0.000000086 0.000000007 0.000000017 5 1 0.000000041 -0.000000388 0.000000328 6 7 -0.000000871 0.000000196 -0.000000633 7 7 -0.000001273 0.000000196 -0.000000718 8 7 -0.000000692 0.000000372 -0.000000693 9 7 0.000000424 0.000000202 -0.000000072 10 7 0.000001763 0.000000405 0.000000245 11 6 -0.000001273 0.000000276 -0.000000653 12 6 -0.000000481 0.000000388 -0.000000361 13 6 -0.000000589 0.000000407 -0.000000539 14 6 -0.000000330 0.000000142 -0.000000241 15 6 -0.000000868 -0.000000647 -0.000000010 16 6 -0.000000780 -0.000000638 0.000000289 17 6 -0.000001161 -0.000000925 0.000000438 18 6 -0.000001677 -0.000001178 0.000000234 19 6 -0.000001886 -0.000000783 -0.000000286 20 6 -0.000001354 -0.000000517 -0.000000250 21 6 -0.000000162 0.000000071 -0.000000274 22 6 0.000000268 0.000000047 0.000000237 23 6 0.000001291 0.000000115 0.000000282 24 6 0.000000923 0.000000198 0.000000278 25 6 0.000001077 0.000000305 0.000000254 26 6 0.000001616 0.000000295 0.000000416 27 6 0.000001765 0.000000296 0.000000438 28 6 0.000001470 0.000000254 0.000000182 29 6 0.000000941 0.000000364 0.000000101 30 6 0.000000779 0.000000203 0.000000039 31 6 0.000001496 0.000000550 0.000000714 32 1 -0.000001674 0.000000138 -0.000000839 33 1 -0.000000077 0.000000351 -0.000000319 34 1 -0.000000536 -0.000000744 0.000000418 35 1 -0.000001979 -0.000001444 0.000000365 36 1 -0.000000486 0.000000125 -0.000000250 37 1 0.000001635 0.000000177 0.000000525 38 1 0.000001885 0.000000332 0.000000522 39 1 0.000002176 0.000000429 0.000000586 40 1 0.000000631 0.000000300 0.000000069 41 1 0.000000356 0.000000182 0.000000003 42 1 -0.000000756 0.000000516 -0.000000750 43 1 -0.000000126 0.000000673 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002176 RMS 0.000000776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000059 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 41 DE= 2.73D-12 DEPred=-9.41D-12 R=-2.90D-01 Trust test=-2.90D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 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 --- 0.00093 0.00297 0.00421 0.00451 0.00680 Eigenvalues --- 0.01174 0.01517 0.01558 0.01697 0.01762 Eigenvalues --- 0.01800 0.01831 0.01902 0.02038 0.02070 Eigenvalues --- 0.02075 0.02107 0.02138 0.02143 0.02178 Eigenvalues --- 0.02182 0.02191 0.02210 0.02216 0.02277 Eigenvalues --- 0.02331 0.02414 0.02474 0.02501 0.02525 Eigenvalues --- 0.02573 0.03973 0.04389 0.04760 0.05180 Eigenvalues --- 0.05523 0.06343 0.06566 0.07141 0.07421 Eigenvalues --- 0.07661 0.08396 0.09357 0.12093 0.12714 Eigenvalues --- 0.15198 0.15727 0.15796 0.15917 0.15950 Eigenvalues --- 0.15996 0.16004 0.16006 0.16031 0.16136 Eigenvalues --- 0.16218 0.16470 0.18820 0.21002 0.22028 Eigenvalues --- 0.22563 0.22950 0.23031 0.23574 0.23691 Eigenvalues --- 0.23911 0.24222 0.24540 0.24730 0.24938 Eigenvalues --- 0.25054 0.25160 0.25540 0.25864 0.26358 Eigenvalues --- 0.27380 0.28681 0.32049 0.33370 0.34333 Eigenvalues --- 0.34364 0.34804 0.34967 0.35220 0.35331 Eigenvalues --- 0.35362 0.35391 0.35446 0.35559 0.35785 Eigenvalues --- 0.35838 0.35941 0.36250 0.36954 0.40165 Eigenvalues --- 0.40345 0.40837 0.41330 0.41940 0.42477 Eigenvalues --- 0.43191 0.44435 0.44781 0.45567 0.45755 Eigenvalues --- 0.46400 0.46628 0.46948 0.47320 0.48657 Eigenvalues --- 0.49299 0.50827 0.51664 0.52167 0.52441 Eigenvalues --- 0.53499 0.54469 0.55188 0.56689 0.57354 Eigenvalues --- 0.60070 0.66219 1.27067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.82144231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.28934 0.71066 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 -0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 -0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 0.00000 2.54074 R4 2.58582 0.00000 -0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 -0.00000 0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 -0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 0.00000 -0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 -0.00000 0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 -0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 -0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 -0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 -0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 -0.00000 0.00000 -0.00000 2.05601 R20 2.06531 0.00000 -0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 0.00000 -0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 -0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 -0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 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0.00000 0.00000 0.00000 0.07656 D59 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 -0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 -0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 -0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 -0.00000 -0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 -0.00000 -0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 -0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 -0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00000 0.00001 -3.11467 D73 -3.06895 -0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 -0.00000 0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 0.00000 -0.00001 -0.00000 -0.00001 -3.12866 D78 0.00250 -0.00000 -0.00000 -0.00000 -0.00000 0.00250 D79 -3.08498 -0.00000 -0.00005 -0.00000 -0.00005 -3.08503 D80 0.05693 -0.00000 -0.00005 -0.00000 -0.00005 0.05688 D81 0.06759 -0.00000 -0.00005 -0.00000 -0.00006 0.06754 D82 -3.07368 -0.00000 -0.00005 -0.00000 -0.00005 -3.07374 D83 -3.13882 0.00000 -0.00000 0.00000 -0.00000 -3.13882 D84 0.00778 -0.00000 -0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 -0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 -0.00001 -0.00000 -0.00001 -3.13414 D87 3.13911 0.00000 0.00000 -0.00000 0.00000 3.13911 D88 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 -0.00000 -0.00000 -0.00000 3.14124 D97 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 0.00000 -0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 -0.00000 -0.00000 -0.00000 -0.00010 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 0.000036 0.000004 NO Predicted change in Energy=-3.120986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197585 5.351218 7.723075 2 9 0 -0.351445 7.412386 1.488956 3 9 0 2.969389 10.153667 4.811158 4 8 0 2.744505 5.923781 5.048025 5 1 0 1.798219 5.735783 4.992920 6 7 0 5.145897 6.096529 1.610929 7 7 0 4.904095 8.155171 2.515772 8 7 0 4.750342 7.200307 3.458159 9 7 0 1.890981 7.721231 8.747829 10 7 0 -0.116461 9.160991 15.935328 11 6 0 5.139595 7.442894 1.429932 12 6 0 4.892688 5.982995 2.900737 13 6 0 4.428731 7.546258 4.818429 14 6 0 2.933034 7.315286 5.139483 15 6 0 2.023392 8.094935 4.132477 16 6 0 1.200374 7.391781 3.247525 17 6 0 0.433759 8.101275 2.335458 18 6 0 0.406884 9.497969 2.325296 19 6 0 1.252950 10.178777 3.177284 20 6 0 2.057617 9.486812 4.038908 21 6 0 2.582353 7.838041 6.474528 22 6 0 2.215819 7.116935 7.596726 23 6 0 1.756137 5.499255 9.344247 24 6 0 1.640006 6.842447 9.726896 25 6 0 1.265420 7.317472 11.067666 26 6 0 1.061403 6.429075 12.131475 27 6 0 0.705780 6.899094 13.385334 28 6 0 0.549584 8.275700 13.592401 29 6 0 0.753426 9.173306 12.535714 30 6 0 1.108317 8.692878 11.286399 31 6 0 0.182255 8.764378 14.884820 32 1 0 5.319717 7.913517 0.472836 33 1 0 4.804477 5.067716 3.467803 34 1 0 1.182468 6.309111 3.206038 35 1 0 -0.322597 9.997902 1.688772 36 1 0 2.599812 8.915536 6.602660 37 1 0 1.593523 4.616947 9.948376 38 1 0 1.182653 5.360137 11.993172 39 1 0 0.549757 6.207025 14.205482 40 1 0 0.632179 10.238557 12.699470 41 1 0 1.267617 9.378799 10.462042 42 1 0 4.684207 8.594216 4.960701 43 1 0 5.018562 6.927910 5.499760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043451 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826885 5.653949 5.607051 4.196446 4.772312 7 N 6.504102 5.406181 3.606365 4.006899 4.651470 8 N 5.303320 5.472748 3.704691 2.860170 3.635293 9 N 2.600210 7.603624 4.751535 4.200939 4.248524 10 N 9.343998 14.553711 11.586848 11.713157 11.624730 11 C 7.254942 5.491443 4.846729 4.597255 5.174351 12 C 5.560365 5.615801 4.974263 3.037934 3.743539 13 C 4.270032 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018851 2.345450 3.633507 2.789473 2.479143 17 C 6.300818 1.344499 4.095220 4.176008 3.810434 18 C 7.038335 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800369 2.877276 2.392823 2.688777 22 C 1.770325 6.631967 4.189152 2.863390 2.976873 23 C 1.686710 8.355092 6.609419 4.428840 4.357954 24 C 2.559289 8.494373 6.074201 4.894457 4.864182 25 C 3.990160 9.714677 7.077527 6.353436 6.299853 26 C 4.678321 10.780828 8.432084 7.298180 7.209891 27 C 6.056614 11.954288 9.446304 8.638192 8.542793 28 C 6.761471 12.167602 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095700 8.401744 8.354753 30 C 5.005045 9.988015 6.893927 7.018712 6.987721 31 C 8.185463 13.474490 10.544045 10.554461 10.470597 32 H 8.299340 5.783227 5.418796 5.614545 6.129815 33 H 4.998360 5.999738 5.571270 2.733759 3.436552 34 H 4.727752 2.553131 4.533223 2.445680 1.975045 35 H 8.022206 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119164 7.677192 5.200578 5.084313 38 H 4.389066 10.812203 8.817691 7.140879 7.037298 39 H 6.743096 12.805276 10.473009 9.421049 9.308707 40 H 7.148502 11.603033 8.227710 9.034591 9.001418 41 H 4.958647 9.327615 5.952221 6.590139 6.592753 42 H 4.932649 6.229569 2.322682 3.301710 4.062094 43 H 3.922626 6.719989 3.883142 2.526594 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935827 6.035555 0.000000 10 N 15.565082 14.363222 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798544 14.321027 13 C 3.592228 2.428781 1.439948 4.680916 12.118234 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303909 2.948105 4.632349 12.042539 16 C 4.463550 3.851724 3.561362 5.553271 12.878063 17 C 5.171866 4.474296 4.550285 6.586838 13.652187 18 C 5.876935 4.697265 5.042644 6.827025 13.624258 19 C 5.854337 4.226516 4.602383 6.121894 12.871631 20 C 5.189082 3.492226 3.579964 5.031797 12.097834 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742133 5.841306 4.853709 1.340050 8.896628 23 C 8.464717 7.974434 6.819448 2.304578 7.768996 24 C 8.872237 8.023580 7.007091 1.339337 6.856053 25 C 10.294595 9.331483 8.370364 2.436388 5.385378 26 C 11.290509 10.497973 9.456716 3.715767 4.829081 27 C 12.609337 11.719682 10.723713 4.856651 3.506385 28 C 13.016550 11.902437 11.022962 5.057337 2.591653 29 C 12.170098 10.893295 10.112866 4.213148 3.509165 30 C 10.800824 9.571884 8.762046 2.828603 4.830296 31 C 14.420518 13.253688 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588497 14.014626 34 H 4.277656 4.211284 3.686125 5.762597 13.109358 35 H 6.717976 5.603383 6.057390 7.740377 14.272606 36 H 6.272697 4.752949 4.177879 2.555496 9.723019 37 H 9.182677 8.872571 7.665648 3.341613 7.708177 38 H 11.137350 10.558526 9.431918 4.075383 5.628036 39 H 13.407442 12.625564 11.581730 5.820453 3.487425 40 H 12.668299 11.238214 10.563714 4.851492 3.491761 41 H 10.205712 8.824083 8.119703 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786080 11.992085 43 H 3.978746 3.228538 2.077084 4.578327 11.842981 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517259 0.000000 14 C 4.318097 3.259943 1.547105 0.000000 15 C 4.176079 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593591 2.566605 1.398186 17 C 4.837183 4.968773 4.736349 3.837539 2.399219 18 C 5.236752 5.727881 5.118608 4.366369 2.801340 19 C 5.064021 5.561363 4.439494 3.856486 2.418341 20 C 4.525809 4.648633 3.161580 2.587110 1.395438 21 C 5.669531 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523021 3.577741 2.567447 3.604792 23 C 8.823940 7.182672 5.640568 4.728964 5.828509 24 C 9.024815 7.610194 5.689058 4.789558 5.745714 25 C 10.388016 9.035299 7.007984 6.158270 7.019673 26 C 11.497066 10.004212 8.128200 7.292210 8.227057 27 C 12.762683 11.326792 9.363281 8.551487 9.422393 28 C 13.026413 11.765659 9.620938 8.834877 9.575747 29 C 12.065289 10.961038 8.701243 7.931404 8.566801 30 C 10.722108 9.590842 7.360334 6.558348 7.236953 31 C 14.399845 13.173553 10.993116 10.229284 10.929355 32 H 1.081648 3.131129 4.451170 5.275578 4.928656 33 H 3.147490 1.080315 2.847551 3.368737 4.164167 34 H 4.483177 3.737017 3.829956 2.795546 2.180507 35 H 6.035777 6.692349 6.195195 5.450042 3.885440 36 H 5.947797 5.249886 2.898852 2.193792 2.665980 37 H 9.650103 7.900619 6.552527 5.674573 6.790129 38 H 11.470716 9.839954 8.172703 7.338903 8.365194 39 H 13.631166 12.112329 10.244840 9.439311 10.353802 40 H 12.455321 11.501170 9.152764 8.425725 8.940019 41 H 10.015935 9.046875 6.723185 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768326 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538723 4.670937 4.970327 4.256545 2.987647 22 C 4.474619 5.641419 6.060490 5.462001 4.277781 23 C 6.407850 7.592254 8.189986 7.757742 6.643653 24 C 6.517461 7.594277 7.959653 7.360594 6.286515 25 C 7.820764 8.806672 9.051004 8.393173 7.398449 26 C 8.937040 9.957517 10.296001 9.709505 8.708148 27 C 10.161817 11.118408 11.365206 10.735921 9.791804 28 C 10.402946 11.258890 11.334106 10.610895 9.747317 29 C 9.468054 10.261416 10.221454 9.425535 8.602029 30 C 8.144005 8.995797 9.024497 8.245396 7.352389 31 C 11.762109 12.569385 12.582934 11.841170 11.030534 32 H 4.994006 5.232323 5.484344 5.383682 5.082658 33 H 4.294108 5.439473 6.345967 6.230626 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854258 4.841901 3.891403 2.682006 37 H 7.263309 8.452344 9.129284 8.769129 7.671556 38 H 8.978543 10.067081 10.544728 10.047095 9.003628 39 H 11.041004 12.020778 12.328404 11.742676 10.788414 40 H 9.887681 10.583954 10.403014 9.542586 8.809218 41 H 7.483449 8.268540 8.183012 7.328566 6.472435 42 H 4.064223 5.020080 5.104666 4.179107 2.923252 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596906 7.811436 9.860512 10.016241 11.359710 33 H 4.653272 5.286630 6.634094 7.234625 8.680106 34 H 3.870444 4.582416 6.217924 6.558611 7.926466 35 H 6.000599 7.046094 9.119498 8.855515 9.882821 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652971 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698382 3.901785 6.112925 5.920513 7.114295 43 H 2.777342 3.505477 5.240664 5.412081 6.726025 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500427 13.749548 13.964538 12.959595 11.630840 33 H 9.535362 10.886261 11.441275 10.746809 9.377305 34 H 8.927064 10.207515 10.589833 9.768856 8.424967 35 H 11.122141 12.143711 12.059148 10.931327 9.791069 36 H 6.254358 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320610 9.469729 9.576159 8.553783 7.267130 43 H 7.738708 8.987947 9.342331 8.528648 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859958 4.163398 0.000000 34 H 11.975922 5.211654 3.837777 0.000000 35 H 13.263187 6.136682 7.332024 4.263156 0.000000 36 H 8.629114 6.780609 5.430801 4.509918 5.818787 37 H 6.600102 10.702231 7.246464 6.963584 10.042273 38 H 4.577257 12.504127 9.267419 8.838228 11.399793 39 H 2.671444 14.637288 11.605965 11.018099 13.107241 40 H 2.674208 13.299225 11.374065 10.289247 11.054636 41 H 4.595268 10.878915 8.945066 7.879075 8.937692 42 H 10.898838 4.583465 3.831372 4.534614 6.143610 43 H 10.716428 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611114 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541640 6.332077 4.959925 4.304430 0.000000 41 H 4.109037 4.800552 4.301304 4.958711 2.479728 42 H 2.672822 7.088575 8.495634 10.404727 8.888832 43 H 3.319246 6.071378 7.703020 9.812211 9.057404 41 42 43 41 H 0.000000 42 H 6.523298 0.000000 43 H 6.685857 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278657756 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 4.88D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2024 742. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3183 1091. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000877 0.000000110 0.000000261 2 9 -0.000001279 -0.000001451 0.000000638 3 9 -0.000001298 -0.000000017 -0.000000521 4 8 0.000000046 -0.000000068 0.000000059 5 1 0.000000102 -0.000000351 0.000000321 6 7 -0.000000807 0.000000231 -0.000000525 7 7 -0.000001289 0.000000287 -0.000000737 8 7 -0.000000676 0.000000353 -0.000000578 9 7 0.000000399 0.000000142 0.000000077 10 7 0.000001729 0.000000451 0.000000373 11 6 -0.000001294 0.000000199 -0.000000703 12 6 -0.000000564 0.000000317 -0.000000491 13 6 -0.000000477 0.000000447 -0.000000561 14 6 -0.000000350 -0.000000021 -0.000000131 15 6 -0.000000844 -0.000000344 -0.000000053 16 6 -0.000000838 -0.000000771 0.000000264 17 6 -0.000001283 -0.000001119 0.000000359 18 6 -0.000001718 -0.000001113 0.000000177 19 6 -0.000001675 -0.000000738 -0.000000080 20 6 -0.000001276 -0.000000405 -0.000000212 21 6 -0.000000180 0.000000076 -0.000000101 22 6 0.000000325 0.000000102 0.000000018 23 6 0.000001232 0.000000186 0.000000385 24 6 0.000000926 0.000000205 0.000000195 25 6 0.000001100 0.000000241 0.000000257 26 6 0.000001629 0.000000329 0.000000432 27 6 0.000001800 0.000000392 0.000000443 28 6 0.000001424 0.000000367 0.000000319 29 6 0.000000890 0.000000263 0.000000161 30 6 0.000000728 0.000000248 0.000000139 31 6 0.000001618 0.000000382 0.000000274 32 1 -0.000001675 0.000000147 -0.000000810 33 1 -0.000000078 0.000000368 -0.000000332 34 1 -0.000000515 -0.000000767 0.000000399 35 1 -0.000002010 -0.000001409 0.000000295 36 1 -0.000000477 0.000000087 -0.000000276 37 1 0.000001649 0.000000218 0.000000510 38 1 0.000001927 0.000000348 0.000000523 39 1 0.000002214 0.000000433 0.000000566 40 1 0.000000611 0.000000258 0.000000037 41 1 0.000000322 0.000000175 -0.000000008 42 1 -0.000000789 0.000000520 -0.000000746 43 1 -0.000000154 0.000000693 -0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002214 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000011 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 42 DE= -2.09D-11 DEPred=-3.12D-11 R= 6.70D-01 Trust test= 6.70D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00076 0.00286 0.00431 0.00486 0.00705 Eigenvalues --- 0.01185 0.01516 0.01563 0.01691 0.01795 Eigenvalues --- 0.01826 0.01846 0.01916 0.02038 0.02070 Eigenvalues --- 0.02075 0.02093 0.02138 0.02143 0.02176 Eigenvalues --- 0.02183 0.02186 0.02210 0.02216 0.02254 Eigenvalues --- 0.02313 0.02412 0.02470 0.02498 0.02527 Eigenvalues --- 0.02583 0.03974 0.04407 0.04759 0.05150 Eigenvalues --- 0.05518 0.06347 0.06577 0.07069 0.07417 Eigenvalues --- 0.07645 0.08393 0.09403 0.11964 0.12682 Eigenvalues --- 0.15112 0.15723 0.15836 0.15929 0.15956 Eigenvalues --- 0.15993 0.16003 0.16005 0.16033 0.16142 Eigenvalues --- 0.16258 0.16501 0.18859 0.21067 0.22024 Eigenvalues --- 0.22566 0.22901 0.23029 0.23670 0.23710 Eigenvalues --- 0.23913 0.24262 0.24551 0.24834 0.24985 Eigenvalues --- 0.25056 0.25156 0.25559 0.25866 0.26339 Eigenvalues --- 0.27503 0.28732 0.32087 0.33389 0.34331 Eigenvalues --- 0.34401 0.34829 0.34961 0.35225 0.35333 Eigenvalues --- 0.35368 0.35394 0.35448 0.35558 0.35804 Eigenvalues --- 0.35843 0.35936 0.36451 0.37107 0.40162 Eigenvalues --- 0.40399 0.40963 0.41276 0.41962 0.42481 Eigenvalues --- 0.43174 0.44380 0.44961 0.45583 0.46015 Eigenvalues --- 0.46389 0.46627 0.46963 0.47336 0.48748 Eigenvalues --- 0.49346 0.50956 0.51743 0.52430 0.52482 Eigenvalues --- 0.53442 0.54370 0.55267 0.56604 0.57122 Eigenvalues --- 0.60091 0.66396 1.27041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.12689484D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.87570 0.12430 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 -0.00000 0.00000 0.00000 2.54074 R4 2.58581 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 -0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 -0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 -0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 -0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 -0.00000 0.00000 2.19575 R16 2.04402 -0.00000 -0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 0.00000 2.05601 R20 2.06531 -0.00000 -0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 -0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 -0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 -0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 -0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 -0.00000 0.00000 0.00000 2.58326 R31 2.61416 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00415 D95 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D97 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 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 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 -0.00000 0.00000 -0.00010 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 0.000006 0.000004 NO Predicted change in Energy=-8.720731D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197583 5.351219 7.723074 2 9 0 -0.351442 7.412390 1.488950 3 9 0 2.969387 10.153668 4.811159 4 8 0 2.744501 5.923782 5.048024 5 1 0 1.798214 5.735785 4.992919 6 7 0 5.145898 6.096525 1.610932 7 7 0 4.904097 8.155168 2.515773 8 7 0 4.750341 7.200305 3.458161 9 7 0 1.890979 7.721232 8.747829 10 7 0 -0.116458 9.160989 15.935330 11 6 0 5.139598 7.442890 1.429934 12 6 0 4.892686 5.982992 2.900740 13 6 0 4.428729 7.546258 4.818431 14 6 0 2.933031 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132476 16 6 0 1.200375 7.391783 3.247522 17 6 0 0.433761 8.101278 2.335453 18 6 0 0.406887 9.497972 2.325292 19 6 0 1.252952 10.178779 3.177281 20 6 0 2.057617 9.486813 4.038907 21 6 0 2.582350 7.838043 6.474528 22 6 0 2.215816 7.116936 7.596725 23 6 0 1.756136 5.499255 9.344247 24 6 0 1.640006 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061412 6.429075 12.131478 27 6 0 0.705790 6.899093 13.385336 28 6 0 0.549586 8.275699 13.592402 29 6 0 0.753419 9.173305 12.535713 30 6 0 1.108309 8.692877 11.286398 31 6 0 0.182258 8.764376 14.884821 32 1 0 5.319722 7.913512 0.472838 33 1 0 4.804472 5.067714 3.467807 34 1 0 1.182468 6.309113 3.206034 35 1 0 -0.322592 9.997905 1.688766 36 1 0 2.599809 8.915537 6.602660 37 1 0 1.593523 4.616947 9.948375 38 1 0 1.182669 5.360138 11.993176 39 1 0 0.549773 6.207024 14.205486 40 1 0 0.632165 10.238555 12.699468 41 1 0 1.267603 9.378797 10.462040 42 1 0 4.684205 8.594216 4.960701 43 1 0 5.018559 6.927911 5.499763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043455 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439575 4.574098 0.966353 0.000000 6 N 6.826882 5.653947 5.607055 4.196444 4.772311 7 N 6.504101 5.406179 3.606369 4.006898 4.651470 8 N 5.303317 5.472747 3.704694 2.860169 3.635292 9 N 2.600210 7.603628 4.751535 4.200939 4.248524 10 N 9.343998 14.553719 11.586848 11.713157 11.624731 11 C 7.254939 5.491441 4.846733 4.597255 5.174351 12 C 5.560361 5.615799 4.974265 3.037932 3.743538 13 C 4.270030 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018854 2.345450 3.633507 2.789473 2.479144 17 C 6.300821 1.344499 4.095220 4.176008 3.810435 18 C 7.038338 2.371536 3.629860 5.064834 4.817269 19 C 6.697903 3.616276 2.369882 4.881536 4.830533 20 C 5.540381 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800371 2.877276 2.392822 2.688777 22 C 1.770325 6.631970 4.189152 2.863390 2.976874 23 C 1.686710 8.355098 6.609419 4.428839 4.357955 24 C 2.559289 8.494378 6.074201 4.894456 4.864183 25 C 3.990160 9.714683 7.077527 6.353435 6.299854 26 C 4.678320 10.780837 8.432083 7.298180 7.209892 27 C 6.056614 11.954297 9.446303 8.638192 8.542795 28 C 6.761471 12.167609 9.300131 9.129927 9.053251 29 C 6.313117 11.240663 8.095700 8.401743 8.354752 30 C 5.005045 9.988018 6.893928 7.018712 6.987721 31 C 8.185463 13.474497 10.544045 10.554461 10.470598 32 H 8.299338 5.783226 5.418801 5.614544 6.129815 33 H 4.998354 5.999736 5.571272 2.733756 3.436550 34 H 4.727755 2.553131 4.533223 2.445680 1.975046 35 H 8.022210 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092566 2.208853 3.374674 3.653032 37 H 2.419920 9.119170 7.677192 5.200578 5.084314 38 H 4.389066 10.812215 8.817690 7.140879 7.037301 39 H 6.743096 12.805287 10.473009 9.421049 9.308709 40 H 7.148502 11.603034 8.227711 9.034590 9.001417 41 H 4.958647 9.327615 5.952222 6.590138 6.592751 42 H 4.932648 6.229567 2.322683 3.301710 4.062094 43 H 3.922623 6.719988 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565080 14.363223 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798542 14.321024 13 C 3.592228 2.428781 1.439948 4.680915 12.118232 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483512 3.303910 2.948105 4.632351 12.042541 16 C 4.463549 3.851723 3.561361 5.553274 12.878068 17 C 5.171866 4.474296 4.550284 6.586842 13.652194 18 C 5.876936 4.697265 5.042644 6.827029 13.624265 19 C 5.854338 4.226518 4.602383 6.121898 12.871636 20 C 5.189084 3.492229 3.579965 5.031799 12.097837 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742131 5.841306 4.853708 1.340050 8.896628 23 C 8.464713 7.974433 6.819446 2.304578 7.768995 24 C 8.872235 8.023579 7.007089 1.339337 6.856053 25 C 10.294592 9.331483 8.370363 2.436388 5.385378 26 C 11.290504 10.497971 9.456713 3.715767 4.829081 27 C 12.609332 11.719680 10.723709 4.856651 3.506385 28 C 13.016547 11.902437 11.022961 5.057337 2.591653 29 C 12.170098 10.893297 10.112866 4.213149 3.509165 30 C 10.800824 9.571885 8.762047 2.828603 4.830296 31 C 14.420516 13.253688 12.404929 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588493 14.014621 34 H 4.277653 4.211283 3.686123 5.762600 13.109362 35 H 6.717976 5.603382 6.057390 7.740382 14.272615 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182672 8.872569 7.665645 3.341613 7.708176 38 H 11.137344 10.558522 9.431913 4.075382 5.628036 39 H 13.407436 12.625561 11.581726 5.820453 3.487425 40 H 12.668300 11.238218 10.563716 4.851492 3.491760 41 H 10.205713 8.824087 8.119705 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786079 11.992085 43 H 3.978746 3.228538 2.077084 4.578324 11.842977 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967129 3.593590 2.566605 1.398186 17 C 4.837183 4.968772 4.736348 3.837539 2.399219 18 C 5.236753 5.727880 5.118607 4.366369 2.801340 19 C 5.064023 5.561364 4.439494 3.856486 2.418341 20 C 4.525811 4.648634 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832573 5.523019 3.577740 2.567447 3.604794 23 C 8.823937 7.182668 5.640566 4.728964 5.828511 24 C 9.024813 7.610190 5.689056 4.789557 5.745716 25 C 10.388015 9.035296 7.007982 6.158270 7.019675 26 C 11.497063 10.004207 8.128196 7.292210 8.227061 27 C 12.762680 11.326787 9.363278 8.551487 9.422396 28 C 13.026412 11.765656 9.620936 8.834877 9.575750 29 C 12.065290 10.961037 8.701243 7.931404 8.566802 30 C 10.722110 9.590841 7.360335 6.558348 7.236954 31 C 14.399845 13.173550 10.993114 10.229284 10.929357 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483175 3.737014 3.829955 2.795546 2.180507 35 H 6.035778 6.692348 6.195194 5.450042 3.885440 36 H 5.947798 5.249886 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552525 5.674573 6.790131 38 H 11.470711 9.839947 8.172698 7.338903 8.365198 39 H 13.631162 12.112323 10.244835 9.439311 10.353806 40 H 12.455324 11.501170 9.152765 8.425726 8.940020 41 H 10.015938 9.046876 6.723187 5.946540 6.502530 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970329 4.256546 2.987648 22 C 4.474621 5.641421 6.060493 5.462004 4.277782 23 C 6.407854 7.592258 8.189990 7.757745 6.643654 24 C 6.517464 7.594282 7.959658 7.360597 6.286517 25 C 7.820768 8.806677 9.051010 8.393177 7.398451 26 C 8.937046 9.957525 10.296010 9.709511 8.708151 27 C 10.161823 11.118416 11.365215 10.735927 9.791807 28 C 10.402951 11.258896 11.334112 10.610900 9.747319 29 C 9.468056 10.261419 10.221458 9.425538 8.602031 30 C 8.144007 8.995800 9.024500 8.245399 7.352391 31 C 11.762113 12.569391 12.582941 11.841175 11.030537 32 H 4.994005 5.232323 5.484345 5.383685 5.082662 33 H 4.294106 5.439472 6.345966 6.230626 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891404 2.682006 37 H 7.263313 8.452348 9.129289 8.769133 7.671558 38 H 8.978550 10.067091 10.544738 10.047101 9.003631 39 H 11.041011 12.020788 12.328413 11.742683 10.788417 40 H 9.887682 10.583956 10.403016 9.542589 8.809220 41 H 7.483449 8.268540 8.183013 7.328567 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359709 33 H 4.653270 5.286627 6.634088 7.234620 8.680102 34 H 3.870445 4.582418 6.217927 6.558615 7.926470 35 H 6.000601 7.046097 9.119504 8.855521 9.882828 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746347 2.166696 39 H 8.158388 6.875999 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771625 4.066814 2.666870 2.148453 42 H 2.698382 3.901785 6.112924 5.920512 7.114295 43 H 2.777341 3.505474 5.240660 5.412078 6.726021 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500425 13.749546 13.964538 12.959597 11.630842 33 H 9.535355 10.886255 11.441270 10.746806 9.377302 34 H 8.927070 10.207521 10.589836 9.768858 8.424969 35 H 11.122151 12.143721 12.059156 10.931333 9.791074 36 H 6.254357 7.325166 7.312271 6.219061 4.920524 37 H 2.886674 4.220066 5.268320 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320607 9.469726 9.576158 8.553785 7.267132 43 H 7.738701 8.987941 9.342327 8.528646 7.203492 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859954 4.163398 0.000000 34 H 11.975926 5.211653 3.837774 0.000000 35 H 13.263195 6.136683 7.332023 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818789 37 H 6.600101 10.702228 7.246458 6.963588 10.042279 38 H 4.577257 12.504123 9.267410 8.838235 11.399805 39 H 2.671444 14.637285 11.605958 11.018106 13.107253 40 H 2.674208 13.299229 11.374063 10.289248 11.054639 41 H 4.595268 10.878919 8.945065 7.879075 8.937693 42 H 10.898837 4.583465 3.831372 4.534612 6.143608 43 H 10.716424 5.131479 2.763152 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109039 4.800551 4.301304 4.958711 2.479728 42 H 2.672823 7.088574 8.495629 10.404723 8.888835 43 H 3.319245 6.071374 7.703011 9.812204 9.057404 41 42 43 41 H 0.000000 42 H 6.523302 0.000000 43 H 6.685859 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168471 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277920530 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.55D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2142 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1711 222. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 2 cycles NFock= 2 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 0.000000892 0.000000120 0.000000233 2 9 -0.000001275 -0.000001444 0.000000642 3 9 -0.000001302 -0.000000034 -0.000000539 4 8 0.000000034 -0.000000069 0.000000071 5 1 0.000000109 -0.000000346 0.000000330 6 7 -0.000000878 0.000000203 -0.000000540 7 7 -0.000001216 0.000000275 -0.000000753 8 7 -0.000000761 0.000000348 -0.000000620 9 7 0.000000427 0.000000177 0.000000001 10 7 0.000001732 0.000000451 0.000000368 11 6 -0.000001308 0.000000267 -0.000000693 12 6 -0.000000442 0.000000310 -0.000000440 13 6 -0.000000504 0.000000423 -0.000000532 14 6 -0.000000351 0.000000004 -0.000000157 15 6 -0.000000857 -0.000000370 -0.000000048 16 6 -0.000000850 -0.000000734 0.000000248 17 6 -0.000001245 -0.000001102 0.000000384 18 6 -0.000001688 -0.000001093 0.000000203 19 6 -0.000001691 -0.000000835 -0.000000093 20 6 -0.000001292 -0.000000362 -0.000000223 21 6 -0.000000183 0.000000090 -0.000000148 22 6 0.000000307 0.000000109 0.000000044 23 6 0.000001224 0.000000163 0.000000382 24 6 0.000000910 0.000000190 0.000000251 25 6 0.000001100 0.000000252 0.000000258 26 6 0.000001621 0.000000309 0.000000461 27 6 0.000001783 0.000000436 0.000000454 28 6 0.000001426 0.000000366 0.000000315 29 6 0.000000890 0.000000246 0.000000205 30 6 0.000000730 0.000000274 0.000000142 31 6 0.000001620 0.000000373 0.000000257 32 1 -0.000001678 0.000000144 -0.000000822 33 1 -0.000000075 0.000000376 -0.000000335 34 1 -0.000000518 -0.000000765 0.000000404 35 1 -0.000002016 -0.000001416 0.000000312 36 1 -0.000000477 0.000000088 -0.000000272 37 1 0.000001641 0.000000184 0.000000535 38 1 0.000001918 0.000000331 0.000000510 39 1 0.000002202 0.000000429 0.000000555 40 1 0.000000626 0.000000253 0.000000031 41 1 0.000000339 0.000000178 -0.000000017 42 1 -0.000000785 0.000000514 -0.000000746 43 1 -0.000000138 0.000000689 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002202 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000017 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 43 Trust test= 0.00D+00 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00078 0.00289 0.00432 0.00466 0.00672 Eigenvalues --- 0.01174 0.01514 0.01565 0.01696 0.01798 Eigenvalues --- 0.01826 0.01846 0.01892 0.02037 0.02071 Eigenvalues --- 0.02075 0.02107 0.02138 0.02143 0.02178 Eigenvalues --- 0.02183 0.02188 0.02210 0.02216 0.02254 Eigenvalues --- 0.02319 0.02414 0.02474 0.02504 0.02527 Eigenvalues --- 0.02579 0.03974 0.04380 0.04754 0.05165 Eigenvalues --- 0.05524 0.06337 0.06576 0.07131 0.07394 Eigenvalues --- 0.07656 0.08399 0.09388 0.12044 0.12711 Eigenvalues --- 0.15232 0.15732 0.15823 0.15930 0.15955 Eigenvalues --- 0.15996 0.16003 0.16006 0.16034 0.16145 Eigenvalues --- 0.16236 0.16466 0.18905 0.21110 0.22028 Eigenvalues --- 0.22566 0.22953 0.23029 0.23649 0.23715 Eigenvalues --- 0.23909 0.24249 0.24558 0.24794 0.24960 Eigenvalues --- 0.25056 0.25161 0.25572 0.25866 0.26360 Eigenvalues --- 0.27479 0.28741 0.32090 0.33431 0.34356 Eigenvalues --- 0.34392 0.34821 0.34964 0.35226 0.35333 Eigenvalues --- 0.35368 0.35396 0.35449 0.35559 0.35798 Eigenvalues --- 0.35847 0.35947 0.36359 0.37026 0.40192 Eigenvalues --- 0.40387 0.40841 0.41353 0.41937 0.42484 Eigenvalues --- 0.43154 0.44402 0.44933 0.45587 0.45972 Eigenvalues --- 0.46408 0.46628 0.46963 0.47344 0.48722 Eigenvalues --- 0.49322 0.50861 0.51659 0.52299 0.52432 Eigenvalues --- 0.53524 0.54445 0.55207 0.56662 0.57315 Eigenvalues --- 0.60109 0.66431 1.27064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.92153350D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.79261625D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92360 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 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0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13474 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76747 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 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1.02222 D45 0.09492 -0.00000 0.00000 -0.00001 -0.00001 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00001 -0.00001 -1.95969 D48 1.19423 -0.00000 0.00000 -0.00001 -0.00001 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22540 D50 -0.90387 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 -0.00000 -0.00000 3.05273 D55 0.05927 0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 -0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 -0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11467 0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00001 -0.00001 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08503 -0.00000 0.00000 -0.00005 -0.00005 -3.08507 D80 0.05688 -0.00000 0.00000 -0.00004 -0.00004 0.05684 D81 0.06755 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-0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 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=-4.351763D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197600 5.351218 7.723077 2 9 0 -0.351456 7.412366 1.488973 3 9 0 2.969381 10.153668 4.811155 4 8 0 2.744520 5.923780 5.048027 5 1 0 1.798235 5.735777 4.992923 6 7 0 5.145897 6.096540 1.610922 7 7 0 4.904091 8.155181 2.515766 8 7 0 4.750344 7.200317 3.458153 9 7 0 1.890987 7.721231 8.747830 10 7 0 -0.116472 9.160995 15.935323 11 6 0 5.139590 7.442905 1.429925 12 6 0 4.892693 5.983005 2.900732 13 6 0 4.428736 7.546267 4.818425 14 6 0 2.933041 7.315287 5.139484 15 6 0 2.023391 8.094930 4.132481 16 6 0 1.200373 7.391770 3.247534 17 6 0 0.433750 8.101260 2.335469 18 6 0 0.406869 9.497954 2.325305 19 6 0 1.252936 10.178767 3.177287 20 6 0 2.057610 9.486806 4.038909 21 6 0 2.582361 7.838041 6.474530 22 6 0 2.215829 7.116934 7.596727 23 6 0 1.756147 5.499254 9.344249 24 6 0 1.640012 6.842446 9.726897 25 6 0 1.265421 7.317472 11.067665 26 6 0 1.061357 6.429073 12.131464 27 6 0 0.705732 6.899092 13.385321 28 6 0 0.549579 8.275702 13.592398 29 6 0 0.753467 9.173311 12.535721 30 6 0 1.108360 8.692881 11.286408 31 6 0 0.182247 8.764382 14.884815 32 1 0 5.319707 7.913528 0.472829 33 1 0 4.804487 5.067726 3.467798 34 1 0 1.182471 6.309100 3.206048 35 1 0 -0.322617 9.997882 1.688783 36 1 0 2.599818 8.915536 6.602661 37 1 0 1.593538 4.616945 9.948377 38 1 0 1.182570 5.360131 11.993153 39 1 0 0.549672 6.207021 14.205460 40 1 0 0.632253 10.238564 12.699485 41 1 0 1.267695 9.378803 10.462059 42 1 0 4.684206 8.594227 4.960693 43 1 0 5.018574 6.927925 5.499754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043442 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789775 4.946496 4.242477 0.000000 5 H 2.785878 4.439571 4.574099 0.966353 0.000000 6 N 6.826888 5.653951 5.607049 4.196444 4.772308 7 N 6.504106 5.406187 3.606364 4.006900 4.651470 8 N 5.303324 5.472750 3.704690 2.860170 3.635291 9 N 2.600210 7.603615 4.751536 4.200939 4.248524 10 N 9.343999 14.553692 11.586845 11.713157 11.624729 11 C 7.254945 5.491448 4.846727 4.597256 5.174350 12 C 5.560369 5.615802 4.974261 3.037932 3.743535 13 C 4.270037 5.826956 2.988027 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522243 3.618553 2.365142 2.464172 2.521242 16 C 5.018845 2.345449 3.633508 2.789474 2.479141 17 C 6.300811 1.344499 4.095220 4.176009 3.810432 18 C 7.038329 2.371536 3.629860 5.064834 4.817267 19 C 6.697897 3.616276 2.369882 4.881537 4.830533 20 C 5.540377 4.075424 1.368354 3.766340 3.879129 21 C 2.809129 5.800367 2.877277 2.392823 2.688778 22 C 1.770325 6.631960 4.189153 2.863390 2.976874 23 C 1.686710 8.355079 6.609420 4.428840 4.357952 24 C 2.559289 8.494360 6.074202 4.894457 4.864181 25 C 3.990160 9.714661 7.077528 6.353436 6.299852 26 C 4.678321 10.780794 8.432086 7.298180 7.209883 27 C 6.056615 11.954254 9.446305 8.638192 8.542787 28 C 6.761472 12.167585 9.300130 9.129927 9.053249 29 C 6.313118 11.240660 8.095696 8.401744 8.354758 30 C 5.005045 9.988018 6.893924 7.018713 6.987728 31 C 8.185464 13.474471 10.544043 10.554461 10.470596 32 H 8.299343 5.783234 5.418795 5.614546 6.129814 33 H 4.998363 5.999736 5.571268 2.733755 3.436546 34 H 4.727745 2.553131 4.533223 2.445681 1.975041 35 H 8.022199 2.593386 4.539904 6.106567 5.794903 36 H 3.757855 6.092564 2.208855 3.374674 3.653034 37 H 2.419919 9.119150 7.677193 5.200578 5.084310 38 H 4.389067 10.812155 8.817697 7.140880 7.037284 39 H 6.743097 12.805231 10.473012 9.421049 9.308696 40 H 7.148503 11.603045 8.227704 9.034591 9.001427 41 H 4.958648 9.327637 5.952215 6.590139 6.592766 42 H 4.932655 6.229569 2.322680 3.301710 4.062093 43 H 3.922635 6.719990 3.883140 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010587 6.935830 6.035557 0.000000 10 N 15.565085 14.363225 13.535506 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011406 15.523678 12 C 1.319322 2.206055 1.346414 6.798546 14.321031 13 C 3.592228 2.428781 1.439948 4.680920 12.118238 14 C 4.339680 3.387382 2.478443 3.777675 11.369095 15 C 4.483510 3.303912 2.948105 4.632346 12.042532 16 C 4.463551 3.851729 3.561364 5.553265 12.878052 17 C 5.171867 4.474301 4.550286 6.586831 13.652172 18 C 5.876934 4.697268 5.042644 6.827018 13.624243 19 C 5.854334 4.226517 4.602382 6.121890 12.871620 20 C 5.189080 3.492227 3.579962 5.031794 12.097828 21 C 5.767081 4.600307 3.769001 2.378978 9.926757 22 C 6.742134 5.841308 4.853711 1.340050 8.896628 23 C 8.464720 7.974439 6.819453 2.304577 7.768997 24 C 8.872240 8.023584 7.007095 1.339337 6.856053 25 C 10.294598 9.331487 8.370369 2.436388 5.385378 26 C 11.290520 10.497986 9.456730 3.715768 4.829081 27 C 12.609346 11.719693 10.723725 4.856651 3.506385 28 C 13.016553 11.902440 11.022966 5.057336 2.591653 29 C 12.170094 10.893290 10.112862 4.213147 3.509164 30 C 10.800820 9.571878 8.762041 2.828601 4.830296 31 C 14.420521 13.253690 12.404934 6.455272 1.161939 32 H 2.151026 2.098744 3.121699 8.959282 16.437668 33 H 2.150117 3.232440 2.133300 6.588498 14.014630 34 H 4.277658 4.211290 3.686128 5.762590 13.109347 35 H 6.717975 5.603385 6.057390 7.740370 14.272588 36 H 6.272696 4.752949 4.177878 2.555495 9.723017 37 H 9.182680 8.872575 7.665653 3.341613 7.708180 38 H 11.137368 10.558546 9.431941 4.075385 5.628035 39 H 13.407456 12.625579 11.581748 5.820454 3.487425 40 H 12.668289 11.238203 10.563703 4.851490 3.491761 41 H 10.205701 8.824069 8.119688 2.464675 5.649777 42 H 4.203875 2.493748 2.050606 4.786084 11.992090 43 H 3.978747 3.228537 2.077084 4.578333 11.842989 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769658 2.560710 1.565043 0.000000 16 C 4.338635 3.967130 3.593592 2.566606 1.398186 17 C 4.837187 4.968772 4.736349 3.837540 2.399219 18 C 5.236753 5.727879 5.118608 4.366370 2.801340 19 C 5.064020 5.561361 4.439493 3.856486 2.418341 20 C 4.525808 4.648631 3.161579 2.587111 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832575 5.523022 3.577744 2.567447 3.604790 23 C 8.823944 7.182677 5.640574 4.728964 5.828505 24 C 9.024818 7.610197 5.689064 4.789558 5.745710 25 C 10.388019 9.035303 7.007989 6.158271 7.019668 26 C 11.497076 10.004225 8.128217 7.292213 8.227048 27 C 12.762693 11.326803 9.363296 8.551489 9.422383 28 C 13.026415 11.765663 9.620943 8.834877 9.575741 29 C 12.065284 10.961034 8.701238 7.931401 8.566800 30 C 10.722104 9.590837 7.360328 6.558346 7.236953 31 C 14.399848 13.173557 10.993120 10.229283 10.929349 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368734 4.164164 34 H 4.483182 3.737018 3.829958 2.795546 2.180507 35 H 6.035779 6.692347 6.195194 5.450042 3.885440 36 H 5.947796 5.249885 2.898851 2.193792 2.665980 37 H 9.650107 7.900624 6.552533 5.674573 6.790125 38 H 11.470734 9.839975 8.172730 7.338908 8.365182 39 H 13.631180 12.112345 10.244860 9.439314 10.353790 40 H 12.455311 11.501160 9.152751 8.425722 8.940021 41 H 10.015923 9.046863 6.723167 5.946536 6.502535 42 H 3.741556 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768328 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538722 4.670936 4.970326 4.256545 2.987647 22 C 4.474614 5.641413 6.060485 5.461999 4.277779 23 C 6.407841 7.592244 8.189977 7.757736 6.643650 24 C 6.517452 7.594267 7.959643 7.360588 6.286512 25 C 7.820754 8.806659 9.050993 8.393165 7.398444 26 C 8.937020 9.957490 10.295977 9.709489 8.708139 27 C 10.161797 11.118382 11.365181 10.735905 9.791795 28 C 10.402936 11.258876 11.334092 10.610886 9.747311 29 C 9.468053 10.261416 10.221454 9.425534 8.602028 30 C 8.144006 8.995800 9.024499 8.245398 7.352389 31 C 11.762098 12.569370 12.582920 11.841160 11.030528 32 H 4.994010 5.232328 5.484346 5.383682 5.082658 33 H 4.294105 5.439470 6.345963 6.230622 5.234479 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941723 4.854258 4.841901 3.891404 2.682007 37 H 7.263301 8.452333 9.129275 8.769124 7.671553 38 H 8.978515 10.067044 10.544694 10.047073 9.003618 39 H 11.040978 12.020744 12.328371 11.742655 10.788402 40 H 9.887687 10.583964 10.403024 9.542592 8.809219 41 H 7.483462 8.268558 8.183030 7.328578 6.472440 42 H 4.064223 5.020080 5.104665 4.179105 2.923250 43 H 4.457164 5.692981 6.160357 5.490160 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729672 3.019249 2.507521 1.400915 27 C 7.222354 5.986290 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216440 4.264430 2.793727 29 C 6.470382 5.546246 4.968859 3.756113 2.421038 30 C 5.104664 4.162191 3.793529 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596906 7.811437 9.860516 10.016244 11.359712 33 H 4.653271 5.286631 6.634099 7.234629 8.680111 34 H 3.870442 4.582410 6.217914 6.558602 7.926456 35 H 6.000599 7.046089 9.119488 8.855504 9.882808 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941651 38 H 6.209239 4.845879 2.713861 2.746348 2.166697 39 H 8.158391 6.876000 5.058448 4.652971 3.404579 40 H 6.950935 6.187925 5.914542 4.624443 3.405366 41 H 4.472436 3.771622 4.066816 2.666870 2.148453 42 H 2.698382 3.901789 6.112932 5.920519 7.114302 43 H 2.777342 3.505482 5.240674 5.412090 6.726034 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500437 13.749556 13.964540 12.959590 11.630835 33 H 9.535376 10.886274 11.441280 10.746805 9.377300 34 H 8.927043 10.207495 10.589822 9.768856 8.424969 35 H 11.122111 12.143681 12.059132 10.931328 9.791073 36 H 6.254360 7.325168 7.312270 6.219057 4.920519 37 H 2.886674 4.220068 5.268324 5.306650 4.317287 38 H 1.084647 2.129297 3.385087 3.875415 3.407670 39 H 2.147694 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320629 9.469746 9.576164 8.553777 7.267122 43 H 7.738733 8.987970 9.342339 8.528642 7.203485 31 32 33 34 35 31 C 0.000000 32 H 15.323929 0.000000 33 H 12.859963 4.163398 0.000000 34 H 11.975911 5.211660 3.837775 0.000000 35 H 13.263170 6.136685 7.332021 4.263156 0.000000 36 H 8.629112 6.780609 5.430798 4.509917 5.818788 37 H 6.600105 10.702234 7.246469 6.963574 10.042262 38 H 4.577256 12.504143 9.267441 8.838198 11.399752 39 H 2.671444 14.637301 11.605983 11.018072 13.107201 40 H 2.674208 13.299215 11.374056 10.289254 11.054648 41 H 4.595267 10.878904 8.945053 7.879088 8.937713 42 H 10.898843 4.583464 3.831373 4.534615 6.143608 43 H 10.716436 5.131479 2.763154 4.512174 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611119 2.214120 0.000000 39 H 8.327167 4.662698 2.451956 0.000000 40 H 6.541634 6.332081 4.959925 4.304430 0.000000 41 H 4.109029 4.800556 4.301304 4.958711 2.479727 42 H 2.672820 7.088582 8.495664 10.404751 8.888816 43 H 3.319244 6.071388 7.703060 9.812243 9.057387 41 42 43 41 H 0.000000 42 H 6.523276 0.000000 43 H 6.685833 1.782961 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168467 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5279895543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 765 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1711 222. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000880 0.000000150 0.000000340 2 9 -0.000001289 -0.000001467 0.000000593 3 9 -0.000001349 -0.000000090 -0.000000587 4 8 0.000000145 -0.000000025 0.000000059 5 1 0.000000018 -0.000000345 0.000000323 6 7 -0.000000720 0.000000300 -0.000000572 7 7 -0.000001293 0.000000249 -0.000000786 8 7 -0.000000634 0.000000307 -0.000000509 9 7 0.000000421 0.000000091 0.000000071 10 7 0.000001749 0.000000448 0.000000362 11 6 -0.000001338 0.000000186 -0.000000774 12 6 -0.000000619 0.000000386 -0.000000462 13 6 -0.000000533 0.000000393 -0.000000486 14 6 -0.000000401 0.000000068 -0.000000146 15 6 -0.000000699 -0.000000475 0.000000122 16 6 -0.000000855 -0.000000781 0.000000239 17 6 -0.000001338 -0.000001094 0.000000324 18 6 -0.000001668 -0.000001142 0.000000152 19 6 -0.000001704 -0.000000675 -0.000000072 20 6 -0.000001215 -0.000000294 -0.000000139 21 6 -0.000000194 0.000000008 -0.000000192 22 6 0.000000311 0.000000136 0.000000052 23 6 0.000001219 0.000000214 0.000000308 24 6 0.000000869 0.000000207 0.000000316 25 6 0.000001123 0.000000292 0.000000225 26 6 0.000001654 0.000000358 0.000000309 27 6 0.000001812 0.000000404 0.000000458 28 6 0.000001446 0.000000329 0.000000290 29 6 0.000000881 0.000000287 0.000000146 30 6 0.000000764 0.000000101 0.000000057 31 6 0.000001551 0.000000429 0.000000398 32 1 -0.000001664 0.000000138 -0.000000821 33 1 -0.000000089 0.000000353 -0.000000310 34 1 -0.000000539 -0.000000787 0.000000397 35 1 -0.000002051 -0.000001408 0.000000294 36 1 -0.000000480 0.000000097 -0.000000272 37 1 0.000001659 0.000000225 0.000000508 38 1 0.000001943 0.000000339 0.000000515 39 1 0.000002215 0.000000426 0.000000595 40 1 0.000000597 0.000000277 0.000000050 41 1 0.000000310 0.000000178 -0.000000010 42 1 -0.000000760 0.000000537 -0.000000747 43 1 -0.000000132 0.000000670 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002215 RMS 0.000000775 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 0.000000034 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 44 DE= 1.18D-11 DEPred=-4.35D-12 R=-2.72D+00 Trust test=-2.72D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 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 --- 0.00073 0.00277 0.00432 0.00480 0.00679 Eigenvalues --- 0.01171 0.01514 0.01555 0.01693 0.01796 Eigenvalues --- 0.01825 0.01849 0.01929 0.02038 0.02071 Eigenvalues --- 0.02075 0.02098 0.02138 0.02144 0.02176 Eigenvalues --- 0.02183 0.02186 0.02210 0.02217 0.02252 Eigenvalues --- 0.02314 0.02414 0.02474 0.02501 0.02528 Eigenvalues --- 0.02590 0.03993 0.04397 0.04754 0.05167 Eigenvalues --- 0.05525 0.06348 0.06582 0.07076 0.07395 Eigenvalues --- 0.07651 0.08394 0.09398 0.12002 0.12702 Eigenvalues --- 0.15175 0.15730 0.15835 0.15927 0.15958 Eigenvalues --- 0.15993 0.16003 0.16006 0.16037 0.16147 Eigenvalues --- 0.16246 0.16493 0.18858 0.21145 0.22026 Eigenvalues --- 0.22566 0.22940 0.23026 0.23655 0.23723 Eigenvalues --- 0.23910 0.24266 0.24566 0.24806 0.24979 Eigenvalues --- 0.25054 0.25161 0.25579 0.25867 0.26350 Eigenvalues --- 0.27509 0.28786 0.32098 0.33448 0.34351 Eigenvalues --- 0.34426 0.34835 0.34964 0.35229 0.35334 Eigenvalues --- 0.35367 0.35394 0.35447 0.35560 0.35811 Eigenvalues --- 0.35847 0.35945 0.36449 0.37137 0.40250 Eigenvalues --- 0.40444 0.40875 0.41357 0.41943 0.42484 Eigenvalues --- 0.43205 0.44358 0.44981 0.45586 0.45978 Eigenvalues --- 0.46426 0.46627 0.46943 0.47309 0.48805 Eigenvalues --- 0.49296 0.50861 0.51661 0.52425 0.52557 Eigenvalues --- 0.53483 0.54409 0.55220 0.56645 0.57195 Eigenvalues --- 0.60099 0.66541 1.27047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.54476329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35822 0.64178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 0.00000 3.34543 R2 3.18742 -0.00000 -0.00000 0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 0.00000 2.65921 R7 2.56718 -0.00000 -0.00000 0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 -0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 0.00000 2.53233 R14 2.53098 -0.00000 -0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 -0.00000 0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92360 0.00000 0.00000 -0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 -0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 0.00000 0.00000 -0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 0.00000 -0.00000 0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 -0.00000 0.00000 2.58326 R31 2.61416 -0.00000 -0.00000 0.00000 -0.00000 2.61416 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0.00000 1.78530 A5 1.91596 -0.00000 -0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 0.00000 -0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 -0.00000 0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 -0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 -0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 -0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 -0.00000 -0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 -0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 -0.00000 0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 -0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 -0.00000 0.00000 -0.00000 1.95295 A23 1.95754 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3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 -0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 0.00000 -0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 -0.00000 -0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 -0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 -0.00000 -0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 -0.00000 -0.00000 -0.00000 -0.04451 D71 0.08478 0.00000 -0.00000 0.00000 -0.00000 0.08478 D72 -3.11467 -0.00000 -0.00000 0.00000 -0.00000 -3.11467 D73 -3.06895 0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 0.00000 -0.00000 0.00000 -0.00000 0.01479 D75 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D76 3.13654 0.00000 -0.00000 0.00000 -0.00000 3.13654 D77 -3.12867 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-0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D97 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13899 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 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 -0.00000 0.00000 -0.00000 -0.00007 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 -0.00000 0.00000 -0.00010 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=-8.308508D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197589 5.351218 7.723075 2 9 0 -0.351450 7.412382 1.488963 3 9 0 2.969388 10.153667 4.811157 4 8 0 2.744510 5.923781 5.048025 5 1 0 1.798224 5.735781 4.992921 6 7 0 5.145898 6.096531 1.610927 7 7 0 4.904094 8.155173 2.515769 8 7 0 4.750343 7.200309 3.458157 9 7 0 1.890983 7.721231 8.747829 10 7 0 -0.116466 9.160992 15.935326 11 6 0 5.139593 7.442896 1.429929 12 6 0 4.892690 5.982997 2.900735 13 6 0 4.428734 7.546260 4.818428 14 6 0 2.933037 7.315286 5.139483 15 6 0 2.023392 8.094933 4.132479 16 6 0 1.200373 7.391778 3.247529 17 6 0 0.433755 8.101271 2.335463 18 6 0 0.406879 9.497966 2.325301 19 6 0 1.252946 10.178775 3.177286 20 6 0 2.057616 9.486810 4.038909 21 6 0 2.582357 7.838041 6.474529 22 6 0 2.215822 7.116935 7.596726 23 6 0 1.756140 5.499255 9.344247 24 6 0 1.640008 6.842446 9.726896 25 6 0 1.265420 7.317472 11.067665 26 6 0 1.061391 6.429075 12.131472 27 6 0 0.705767 6.899093 13.385330 28 6 0 0.549581 8.275701 13.592399 29 6 0 0.753435 9.173307 12.535715 30 6 0 1.108327 8.692878 11.286401 31 6 0 0.182252 8.764379 14.884818 32 1 0 5.319713 7.913519 0.472833 33 1 0 4.804481 5.067718 3.467801 34 1 0 1.182468 6.309108 3.206042 35 1 0 -0.322604 9.997897 1.688778 36 1 0 2.599816 8.915536 6.602660 37 1 0 1.593527 4.616946 9.948376 38 1 0 1.182632 5.360136 11.993167 39 1 0 0.549734 6.207024 14.205476 40 1 0 0.632196 10.238559 12.699473 41 1 0 1.267637 9.378800 10.462046 42 1 0 4.684208 8.594219 4.960698 43 1 0 5.018567 6.927914 5.499758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043447 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789775 4.946496 4.242477 0.000000 5 H 2.785879 4.439573 4.574099 0.966353 0.000000 6 N 6.826886 5.653952 5.607051 4.196445 4.772310 7 N 6.504103 5.406183 3.606365 4.006898 4.651469 8 N 5.303321 5.472750 3.704690 2.860170 3.635292 9 N 2.600210 7.603620 4.751536 4.200939 4.248524 10 N 9.343998 14.553702 11.586848 11.713157 11.624729 11 C 7.254942 5.491446 4.846728 4.597255 5.174350 12 C 5.560366 5.615803 4.974262 3.037933 3.743538 13 C 4.270034 5.826956 2.988028 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522245 3.618553 2.365142 2.464171 2.521242 16 C 5.018848 2.345450 3.633507 2.789473 2.479142 17 C 6.300815 1.344499 4.095220 4.176009 3.810433 18 C 7.038332 2.371536 3.629859 5.064834 4.817268 19 C 6.697899 3.616276 2.369882 4.881536 4.830533 20 C 5.540378 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800368 2.877277 2.392823 2.688777 22 C 1.770325 6.631964 4.189152 2.863390 2.976873 23 C 1.686710 8.355087 6.609420 4.428840 4.357953 24 C 2.559289 8.494367 6.074202 4.894457 4.864181 25 C 3.990160 9.714670 7.077528 6.353436 6.299853 26 C 4.678321 10.780816 8.432085 7.298180 7.209888 27 C 6.056615 11.954276 9.446305 8.638192 8.542791 28 C 6.761471 12.167594 9.300131 9.129927 9.053250 29 C 6.313117 11.240656 8.095699 8.401744 8.354754 30 C 5.005045 9.988013 6.893927 7.018712 6.987722 31 C 8.185463 13.474481 10.544045 10.554461 10.470596 32 H 8.299340 5.783230 5.418795 5.614544 6.129814 33 H 4.998361 5.999740 5.571270 2.733758 3.436551 34 H 4.727749 2.553131 4.533223 2.445681 1.975043 35 H 8.022203 2.593386 4.539904 6.106566 5.794903 36 H 3.757855 6.092564 2.208854 3.374674 3.653033 37 H 2.419919 9.119158 7.677193 5.200578 5.084311 38 H 4.389066 10.812188 8.817693 7.140879 7.037294 39 H 6.743097 12.805261 10.473010 9.421049 9.308704 40 H 7.148502 11.603032 8.227709 9.034591 9.001420 41 H 4.958648 9.327618 5.952220 6.590139 6.592756 42 H 4.932651 6.229569 2.322681 3.301710 4.062094 43 H 3.922630 6.719990 3.883141 2.526594 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010587 6.935828 6.035556 0.000000 10 N 15.565083 14.363224 13.535504 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798545 14.321028 13 C 3.592228 2.428781 1.439948 4.680918 12.118235 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483512 3.303910 2.948105 4.632348 12.042536 16 C 4.463552 3.851725 3.561363 5.553268 12.878058 17 C 5.171868 4.474298 4.550286 6.586835 13.652180 18 C 5.876937 4.697266 5.042645 6.827022 13.624251 19 C 5.854337 4.226517 4.602383 6.121892 12.871626 20 C 5.189082 3.492226 3.579964 5.031796 12.097831 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742133 5.841307 4.853710 1.340050 8.896628 23 C 8.464718 7.974436 6.819450 2.304578 7.768996 24 C 8.872238 8.023581 7.007092 1.339337 6.856053 25 C 10.294596 9.331485 8.370366 2.436388 5.385378 26 C 11.290512 10.497977 9.456721 3.715768 4.829081 27 C 12.609339 11.719686 10.723716 4.856651 3.506385 28 C 13.016551 11.902438 11.022964 5.057337 2.591653 29 C 12.170098 10.893295 10.112866 4.213148 3.509164 30 C 10.800824 9.571883 8.762046 2.828603 4.830296 31 C 14.420519 13.253689 12.404932 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588497 14.014627 34 H 4.277658 4.211286 3.686127 5.762594 13.109353 35 H 6.717978 5.603384 6.057392 7.740373 14.272597 36 H 6.272697 4.752949 4.177879 2.555495 9.723018 37 H 9.182678 8.872572 7.665650 3.341613 7.708178 38 H 11.137355 10.558531 9.431924 4.075383 5.628036 39 H 13.407446 12.625568 11.581735 5.820453 3.487425 40 H 12.668297 11.238212 10.563712 4.851491 3.491760 41 H 10.205709 8.824080 8.119700 2.464677 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992088 43 H 3.978746 3.228538 2.077084 4.578329 11.842985 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318097 3.259943 1.547105 0.000000 15 C 4.176079 3.769660 2.560710 1.565043 0.000000 16 C 4.338633 3.967132 3.593591 2.566605 1.398186 17 C 4.837185 4.968774 4.736350 3.837540 2.399219 18 C 5.236753 5.727882 5.118608 4.366369 2.801340 19 C 5.064022 5.561363 4.439494 3.856486 2.418341 20 C 4.525809 4.648633 3.161579 2.587110 1.395438 21 C 5.669531 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523021 3.577742 2.567447 3.604791 23 C 8.823941 7.182674 5.640570 4.728964 5.828508 24 C 9.024816 7.610195 5.689060 4.789558 5.745712 25 C 10.388017 9.035300 7.007986 6.158270 7.019670 26 C 11.497069 10.004216 8.128205 7.292211 8.227054 27 C 12.762686 11.326795 9.363286 8.551488 9.422389 28 C 13.026414 11.765660 9.620940 8.834877 9.575745 29 C 12.065288 10.961037 8.701243 7.931403 8.566799 30 C 10.722108 9.590842 7.360333 6.558348 7.236952 31 C 14.399846 13.173555 10.993117 10.229283 10.929352 32 H 1.081648 3.131129 4.451170 5.275578 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483179 3.737019 3.829957 2.795546 2.180507 35 H 6.035780 6.692351 6.195195 5.450042 3.885440 36 H 5.947797 5.249886 2.898852 2.193792 2.665980 37 H 9.650104 7.900621 6.552530 5.674573 6.790127 38 H 11.470720 9.839959 8.172711 7.338904 8.365190 39 H 13.631169 12.112333 10.244846 9.439312 10.353798 40 H 12.455319 11.501168 9.152761 8.425725 8.940019 41 H 10.015932 9.046873 6.723181 5.946539 6.502530 42 H 3.741557 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768326 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538722 4.670936 4.970326 4.256545 2.987647 22 C 4.474616 5.641416 6.060487 5.462000 4.277780 23 C 6.407846 7.592249 8.189982 7.757739 6.643651 24 C 6.517457 7.594272 7.959648 7.360591 6.286514 25 C 7.820760 8.806666 9.050999 8.393169 7.398447 26 C 8.937033 9.957508 10.295993 9.709500 8.708145 27 C 10.161810 11.118398 11.365197 10.735915 9.791801 28 C 10.402942 11.258884 11.334099 10.610891 9.747314 29 C 9.468051 10.261413 10.221451 9.425533 8.602028 30 C 8.144003 8.995795 9.024495 8.245395 7.352388 31 C 11.762104 12.569378 12.582928 11.841165 11.030532 32 H 4.994008 5.232325 5.484346 5.383683 5.082659 33 H 4.294109 5.439474 6.345968 6.230626 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941723 4.854258 4.841900 3.891403 2.682006 37 H 7.263306 8.452339 9.129280 8.769127 7.671555 38 H 8.978534 10.067070 10.544717 10.047088 9.003625 39 H 11.040995 12.020767 12.328393 11.742669 10.788410 40 H 9.887680 10.583954 10.403013 9.542586 8.809217 41 H 7.483450 8.268542 8.183014 7.328567 6.472435 42 H 4.064224 5.020080 5.104666 4.179107 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470384 5.546247 4.968858 3.756113 2.421038 30 C 5.104666 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596906 7.811436 9.860513 10.016242 11.359711 33 H 4.653272 5.286631 6.634096 7.234626 8.680108 34 H 3.870443 4.582413 6.217920 6.558607 7.926462 35 H 6.000598 7.046091 9.119494 8.855510 9.882814 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941649 38 H 6.209236 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652971 3.404579 40 H 6.950938 6.187926 5.914541 4.624443 3.405366 41 H 4.472440 3.771624 4.066815 2.666870 2.148453 42 H 2.698382 3.901787 6.112928 5.920516 7.114298 43 H 2.777342 3.505479 5.240668 5.412085 6.726028 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500430 13.749550 13.964539 12.959594 11.630839 33 H 9.535366 10.886265 11.441277 10.746808 9.377304 34 H 8.927057 10.207508 10.589828 9.768854 8.424966 35 H 11.122130 12.143700 12.059140 10.931324 9.791067 36 H 6.254358 7.325167 7.312271 6.219060 4.920522 37 H 2.886674 4.220067 5.268322 5.306647 4.317285 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320616 9.469734 9.576161 8.553783 7.267129 43 H 7.738715 8.987954 9.342334 8.528648 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859960 4.163398 0.000000 34 H 11.975917 5.211656 3.837779 0.000000 35 H 13.263178 6.136685 7.332025 4.263156 0.000000 36 H 8.629113 6.780609 5.430800 4.509917 5.818787 37 H 6.600103 10.702232 7.246466 6.963580 10.042267 38 H 4.577257 12.504131 9.267424 8.838219 11.399780 39 H 2.671444 14.637291 11.605970 11.018090 13.107227 40 H 2.674208 13.299223 11.374063 10.289247 11.054635 41 H 4.595268 10.878913 8.945063 7.879077 8.937694 42 H 10.898840 4.583465 3.831372 4.534615 6.143609 43 H 10.716431 5.131479 2.763152 4.512173 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611115 2.214122 0.000000 39 H 8.327165 4.662698 2.451956 0.000000 40 H 6.541639 6.332078 4.959925 4.304430 0.000000 41 H 4.109035 4.800553 4.301304 4.958711 2.479728 42 H 2.672822 7.088578 8.495643 10.404734 8.888829 43 H 3.319245 6.071382 7.703031 9.812221 9.057401 41 42 43 41 H 0.000000 42 H 6.523293 0.000000 43 H 6.685852 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168468 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5279206553 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000027 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 4.22D-15 for 1758. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1711 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1758. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1778 1275. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000875 0.000000105 0.000000294 2 9 -0.000001276 -0.000001451 0.000000637 3 9 -0.000001283 -0.000000009 -0.000000508 4 8 0.000000058 -0.000000057 0.000000070 5 1 0.000000084 -0.000000356 0.000000321 6 7 -0.000000837 0.000000263 -0.000000542 7 7 -0.000001256 0.000000279 -0.000000741 8 7 -0.000000721 0.000000359 -0.000000561 9 7 0.000000398 0.000000145 0.000000088 10 7 0.000001733 0.000000448 0.000000360 11 6 -0.000001294 0.000000176 -0.000000721 12 6 -0.000000507 0.000000325 -0.000000491 13 6 -0.000000494 0.000000428 -0.000000558 14 6 -0.000000354 0.000000016 -0.000000167 15 6 -0.000000828 -0.000000409 -0.000000024 16 6 -0.000000830 -0.000000768 0.000000269 17 6 -0.000001283 -0.000001096 0.000000350 18 6 -0.000001710 -0.000001112 0.000000188 19 6 -0.000001711 -0.000000727 -0.000000117 20 6 -0.000001283 -0.000000406 -0.000000214 21 6 -0.000000178 0.000000069 -0.000000134 22 6 0.000000310 0.000000088 0.000000053 23 6 0.000001234 0.000000190 0.000000358 24 6 0.000000925 0.000000197 0.000000202 25 6 0.000001101 0.000000252 0.000000249 26 6 0.000001629 0.000000322 0.000000404 27 6 0.000001795 0.000000357 0.000000440 28 6 0.000001426 0.000000352 0.000000322 29 6 0.000000906 0.000000293 0.000000130 30 6 0.000000746 0.000000223 0.000000109 31 6 0.000001594 0.000000410 0.000000351 32 1 -0.000001676 0.000000146 -0.000000808 33 1 -0.000000079 0.000000362 -0.000000323 34 1 -0.000000519 -0.000000763 0.000000400 35 1 -0.000002005 -0.000001417 0.000000304 36 1 -0.000000478 0.000000101 -0.000000276 37 1 0.000001651 0.000000226 0.000000503 38 1 0.000001923 0.000000353 0.000000525 39 1 0.000002208 0.000000431 0.000000573 40 1 0.000000612 0.000000272 0.000000043 41 1 0.000000325 0.000000174 -0.000000003 42 1 -0.000000784 0.000000522 -0.000000743 43 1 -0.000000146 0.000000685 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002208 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000031 RMS 0.000000007 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 45 DE= -1.96D-11 DEPred=-8.31D-12 R= 2.35D+00 Trust test= 2.35D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 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 --- 0.00076 0.00279 0.00433 0.00466 0.00666 Eigenvalues --- 0.01166 0.01515 0.01560 0.01695 0.01799 Eigenvalues --- 0.01828 0.01854 0.01885 0.02037 0.02071 Eigenvalues --- 0.02075 0.02108 0.02138 0.02143 0.02178 Eigenvalues --- 0.02183 0.02189 0.02210 0.02216 0.02255 Eigenvalues --- 0.02318 0.02415 0.02476 0.02500 0.02528 Eigenvalues --- 0.02585 0.03982 0.04387 0.04755 0.05163 Eigenvalues --- 0.05524 0.06337 0.06578 0.07104 0.07383 Eigenvalues --- 0.07651 0.08396 0.09386 0.12048 0.12707 Eigenvalues --- 0.15213 0.15731 0.15823 0.15931 0.15956 Eigenvalues --- 0.15995 0.16002 0.16006 0.16036 0.16149 Eigenvalues --- 0.16242 0.16485 0.18893 0.21072 0.22028 Eigenvalues --- 0.22566 0.22958 0.23025 0.23663 0.23713 Eigenvalues --- 0.23901 0.24266 0.24574 0.24811 0.24967 Eigenvalues --- 0.25053 0.25167 0.25600 0.25867 0.26366 Eigenvalues --- 0.27503 0.28791 0.32125 0.33469 0.34353 Eigenvalues --- 0.34437 0.34823 0.34965 0.35228 0.35333 Eigenvalues --- 0.35367 0.35395 0.35447 0.35561 0.35805 Eigenvalues --- 0.35843 0.35954 0.36388 0.37080 0.40254 Eigenvalues --- 0.40443 0.40776 0.41315 0.41969 0.42484 Eigenvalues --- 0.43211 0.44380 0.44942 0.45598 0.45940 Eigenvalues --- 0.46418 0.46630 0.46952 0.47346 0.48784 Eigenvalues --- 0.49292 0.50927 0.51649 0.52410 0.52447 Eigenvalues --- 0.53515 0.54441 0.55189 0.56678 0.57271 Eigenvalues --- 0.60107 0.66555 1.27050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.56662436D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.63759532D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 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2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 -0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86810 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76747 D7 1.29820 0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 -0.00000 0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 -0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 0.00000 0.00000 -0.04026 D68 3.03535 0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08478 -0.00000 0.00000 -0.00000 -0.00000 0.08478 D72 -3.11467 -0.00000 0.00000 -0.00000 -0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12867 -0.00000 0.00000 -0.00000 -0.00000 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08504 -0.00000 0.00000 -0.00001 -0.00001 -3.08505 D80 0.05687 -0.00000 0.00000 -0.00001 -0.00001 0.05686 D81 0.06753 -0.00000 0.00000 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0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.549492D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197591 5.351218 7.723076 2 9 0 -0.351447 7.412378 1.488959 3 9 0 2.969383 10.153668 4.811157 4 8 0 2.744510 5.923781 5.048025 5 1 0 1.798224 5.735781 4.992921 6 7 0 5.145899 6.096533 1.610928 7 7 0 4.904094 8.155175 2.515770 8 7 0 4.750342 7.200311 3.458158 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116464 9.160992 15.935327 11 6 0 5.139595 7.442898 1.429931 12 6 0 4.892690 5.982999 2.900736 13 6 0 4.428732 7.546262 4.818428 14 6 0 2.933035 7.315287 5.139483 15 6 0 2.023390 8.094933 4.132478 16 6 0 1.200374 7.391777 3.247527 17 6 0 0.433756 8.101269 2.335459 18 6 0 0.406878 9.497963 2.325297 19 6 0 1.252943 10.178773 3.177283 20 6 0 2.057613 9.486810 4.038908 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215821 7.116935 7.596726 23 6 0 1.756142 5.499254 9.344248 24 6 0 1.640008 6.842446 9.726897 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061384 6.429074 12.131471 27 6 0 0.705761 6.899093 13.385329 28 6 0 0.549583 8.275700 13.592400 29 6 0 0.753444 9.173308 12.535718 30 6 0 1.108335 8.692879 11.286403 31 6 0 0.182254 8.764379 14.884819 32 1 0 5.319715 7.913521 0.472835 33 1 0 4.804480 5.067720 3.467803 34 1 0 1.182470 6.309106 3.206040 35 1 0 -0.322604 9.997893 1.688773 36 1 0 2.599812 8.915536 6.602660 37 1 0 1.593531 4.616946 9.948377 38 1 0 1.182619 5.360134 11.993164 39 1 0 0.549723 6.207023 14.205473 40 1 0 0.632211 10.238560 12.699477 41 1 0 1.267650 9.378801 10.462050 42 1 0 4.684205 8.594221 4.960698 43 1 0 5.018565 6.927917 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789775 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826885 5.653949 5.607052 4.196445 4.772310 7 N 6.504103 5.406182 3.606366 4.006899 4.651470 8 N 5.303320 5.472748 3.704692 2.860170 3.635292 9 N 2.600210 7.603623 4.751535 4.200939 4.248524 10 N 9.343998 14.553708 11.586846 11.713157 11.624730 11 C 7.254942 5.491444 4.846729 4.597255 5.174351 12 C 5.560365 5.615800 4.974263 3.037933 3.743538 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018850 2.345450 3.633507 2.789473 2.479143 17 C 6.300817 1.344499 4.095220 4.176009 3.810434 18 C 7.038335 2.371536 3.629860 5.064834 4.817268 19 C 6.697900 3.616276 2.369882 4.881537 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800369 2.877276 2.392823 2.688777 22 C 1.770325 6.631966 4.189152 2.863390 2.976873 23 C 1.686710 8.355090 6.609420 4.428840 4.357954 24 C 2.559289 8.494371 6.074201 4.894457 4.864182 25 C 3.990160 9.714674 7.077527 6.353436 6.299853 26 C 4.678321 10.780818 8.432084 7.298180 7.209887 27 C 6.056615 11.954278 9.446304 8.638192 8.542791 28 C 6.761472 12.167600 9.300130 9.129927 9.053250 29 C 6.313117 11.240664 8.095698 8.401744 8.354755 30 C 5.005045 9.988021 6.893926 7.018712 6.987724 31 C 8.185464 13.474487 10.544044 10.554461 10.470597 32 H 8.299340 5.783229 5.418797 5.614545 6.129815 33 H 4.998359 5.999736 5.571270 2.733756 3.436549 34 H 4.727751 2.553131 4.533223 2.445680 1.975044 35 H 8.022205 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208854 3.374674 3.653032 37 H 2.419919 9.119163 7.677192 5.200578 5.084312 38 H 4.389066 10.812187 8.817693 7.140879 7.037292 39 H 6.743097 12.805262 10.473010 9.421049 9.308703 40 H 7.148503 11.603043 8.227707 9.034591 9.001422 41 H 4.958648 9.327629 5.952218 6.590139 6.592759 42 H 4.932651 6.229568 2.322682 3.301710 4.062094 43 H 3.922628 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935828 6.035555 0.000000 10 N 15.565082 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798544 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387381 2.478443 3.777676 11.369095 15 C 4.483511 3.303911 2.948105 4.632349 12.042537 16 C 4.463550 3.851725 3.561362 5.553270 12.878061 17 C 5.171866 4.474298 4.550285 6.586837 13.652185 18 C 5.876935 4.697266 5.042644 6.827025 13.624256 19 C 5.854336 4.226517 4.602383 6.121894 12.871629 20 C 5.189082 3.492227 3.579964 5.031797 12.097833 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742133 5.841307 4.853710 1.340050 8.896628 23 C 8.464717 7.974435 6.819449 2.304577 7.768996 24 C 8.872238 8.023581 7.007091 1.339337 6.856053 25 C 10.294595 9.331484 8.370365 2.436388 5.385378 26 C 11.290512 10.497978 9.456721 3.715768 4.829081 27 C 12.609339 11.719686 10.723716 4.856651 3.506385 28 C 13.016550 11.902438 11.022963 5.057337 2.591653 29 C 12.170096 10.893293 10.112863 4.213148 3.509165 30 C 10.800822 9.571881 8.762043 2.828602 4.830296 31 C 14.420518 13.253688 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437667 33 H 2.150118 3.232440 2.133300 6.588496 14.014626 34 H 4.277656 4.211286 3.686125 5.762596 13.109357 35 H 6.717976 5.603384 6.057390 7.740377 14.272603 36 H 6.272697 4.752950 4.177879 2.555496 9.723018 37 H 9.182676 8.872572 7.665649 3.341613 7.708178 38 H 11.137356 10.558533 9.431926 4.075384 5.628036 39 H 13.407446 12.625569 11.581736 5.820454 3.487425 40 H 12.668294 11.238209 10.563709 4.851491 3.491760 41 H 10.205707 8.824077 8.119696 2.464676 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992086 43 H 3.978746 3.228538 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769659 2.560710 1.565043 0.000000 16 C 4.338632 3.967129 3.593591 2.566605 1.398186 17 C 4.837184 4.968772 4.736349 3.837540 2.399219 18 C 5.236753 5.727880 5.118608 4.366369 2.801340 19 C 5.064022 5.561362 4.439494 3.856486 2.418341 20 C 4.525809 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523021 3.577742 2.567447 3.604792 23 C 8.823940 7.182672 5.640569 4.728964 5.828509 24 C 9.024815 7.610194 5.689059 4.789558 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019672 26 C 11.497069 10.004216 8.128206 7.292211 8.227055 27 C 12.762686 11.326795 9.363286 8.551488 9.422390 28 C 13.026413 11.765659 9.620939 8.834877 9.575746 29 C 12.065287 10.961035 8.701240 7.931403 8.566802 30 C 10.722106 9.590839 7.360330 6.558347 7.236955 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483178 3.737016 3.829956 2.795546 2.180507 35 H 6.035778 6.692348 6.195194 5.450042 3.885440 36 H 5.947797 5.249886 2.898852 2.193792 2.665980 37 H 9.650103 7.900619 6.552528 5.674573 6.790129 38 H 11.470722 9.839961 8.172713 7.338905 8.365190 39 H 13.631170 12.112334 10.244847 9.439312 10.353798 40 H 12.455316 11.501165 9.152757 8.425724 8.940022 41 H 10.015930 9.046869 6.723176 5.946538 6.502533 42 H 3.741557 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768327 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538723 4.670937 4.970327 4.256546 2.987648 22 C 4.474618 5.641418 6.060490 5.462001 4.277781 23 C 6.407849 7.592252 8.189985 7.757741 6.643652 24 C 6.517459 7.594276 7.959652 7.360593 6.286515 25 C 7.820762 8.806670 9.051003 8.393172 7.398448 26 C 8.937034 9.957509 10.295994 9.709501 8.708145 27 C 10.161811 11.118400 11.365199 10.735916 9.791801 28 C 10.402945 11.258888 11.334104 10.610894 9.747316 29 C 9.468056 10.261420 10.221458 9.425537 8.602030 30 C 8.144008 8.995802 9.024501 8.245400 7.352390 31 C 11.762107 12.569383 12.582932 11.841168 11.030533 32 H 4.994007 5.232324 5.484345 5.383683 5.082660 33 H 4.294106 5.439471 6.345965 6.230624 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891404 2.682006 37 H 7.263308 8.452342 9.129283 8.769129 7.671556 38 H 8.978533 10.067069 10.544717 10.047088 9.003625 39 H 11.040996 12.020767 12.328393 11.742670 10.788410 40 H 9.887686 10.583962 10.403022 9.542591 8.809220 41 H 7.483457 8.268551 8.183023 7.328574 6.472438 42 H 4.064223 5.020079 5.104666 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729671 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470383 5.546247 4.968858 3.756113 2.421038 30 C 5.104666 4.162192 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596907 7.811436 9.860513 10.016242 11.359710 33 H 4.653271 5.286629 6.634094 7.234625 8.680106 34 H 3.870444 4.582415 6.217922 6.558610 7.926464 35 H 6.000600 7.046094 9.119497 8.855514 9.882819 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209237 4.845877 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652971 3.404579 40 H 6.950937 6.187926 5.914541 4.624443 3.405366 41 H 4.472439 3.771623 4.066815 2.666870 2.148453 42 H 2.698382 3.901786 6.112927 5.920515 7.114297 43 H 2.777342 3.505477 5.240666 5.412083 6.726026 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500430 13.749551 13.964539 12.959593 11.630838 33 H 9.535366 10.886264 11.441275 10.746805 9.377301 34 H 8.927058 10.207510 10.589831 9.768858 8.424971 35 H 11.122133 12.143703 12.059146 10.931333 9.791075 36 H 6.254359 7.325167 7.312271 6.219059 4.920521 37 H 2.886674 4.220067 5.268322 5.306648 4.317286 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320617 9.469735 9.576160 8.553779 7.267126 43 H 7.738716 8.987954 9.342332 8.528643 7.203488 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859958 4.163398 0.000000 34 H 11.975920 5.211656 3.837775 0.000000 35 H 13.263184 6.136684 7.332022 4.263156 0.000000 36 H 8.629113 6.780610 5.430799 4.509918 5.818788 37 H 6.600103 10.702231 7.246463 6.963582 10.042272 38 H 4.577257 12.504133 9.267426 8.838218 11.399780 39 H 2.671444 14.637293 11.605970 11.018091 13.107229 40 H 2.674208 13.299221 11.374059 10.289253 11.054646 41 H 4.595268 10.878911 8.945059 7.879083 8.937705 42 H 10.898839 4.583464 3.831372 4.534614 6.143609 43 H 10.716428 5.131479 2.763153 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611116 2.214121 0.000000 39 H 8.327165 4.662698 2.451956 0.000000 40 H 6.541638 6.332079 4.959925 4.304430 0.000000 41 H 4.109034 4.800554 4.301304 4.958711 2.479728 42 H 2.672822 7.088576 8.495646 10.404736 8.888824 43 H 3.319245 6.071379 7.703034 9.812222 9.057394 41 42 43 41 H 0.000000 42 H 6.523287 0.000000 43 H 6.685845 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278702250 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.44D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3020 2924. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3340 2671. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000878 0.000000114 0.000000277 2 9 -0.000001271 -0.000001445 0.000000639 3 9 -0.000001309 -0.000000040 -0.000000543 4 8 0.000000069 -0.000000053 0.000000066 5 1 0.000000075 -0.000000351 0.000000324 6 7 -0.000000841 0.000000250 -0.000000539 7 7 -0.000001244 0.000000292 -0.000000750 8 7 -0.000000730 0.000000336 -0.000000585 9 7 0.000000410 0.000000143 0.000000064 10 7 0.000001738 0.000000445 0.000000355 11 6 -0.000001304 0.000000205 -0.000000718 12 6 -0.000000492 0.000000317 -0.000000457 13 6 -0.000000510 0.000000419 -0.000000543 14 6 -0.000000343 -0.000000000 -0.000000169 15 6 -0.000000808 -0.000000391 0.000000001 16 6 -0.000000853 -0.000000768 0.000000245 17 6 -0.000001290 -0.000001105 0.000000351 18 6 -0.000001679 -0.000001086 0.000000200 19 6 -0.000001704 -0.000000797 -0.000000100 20 6 -0.000001272 -0.000000335 -0.000000209 21 6 -0.000000183 0.000000072 -0.000000149 22 6 0.000000311 0.000000101 0.000000054 23 6 0.000001228 0.000000203 0.000000367 24 6 0.000000909 0.000000183 0.000000241 25 6 0.000001107 0.000000255 0.000000250 26 6 0.000001643 0.000000342 0.000000384 27 6 0.000001810 0.000000337 0.000000435 28 6 0.000001437 0.000000344 0.000000283 29 6 0.000000896 0.000000306 0.000000110 30 6 0.000000738 0.000000196 0.000000107 31 6 0.000001573 0.000000433 0.000000408 32 1 -0.000001676 0.000000148 -0.000000816 33 1 -0.000000079 0.000000367 -0.000000327 34 1 -0.000000522 -0.000000775 0.000000402 35 1 -0.000002018 -0.000001416 0.000000306 36 1 -0.000000480 0.000000105 -0.000000273 37 1 0.000001646 0.000000213 0.000000512 38 1 0.000001930 0.000000345 0.000000527 39 1 0.000002212 0.000000430 0.000000585 40 1 0.000000603 0.000000273 0.000000048 41 1 0.000000317 0.000000179 -0.000000004 42 1 -0.000000780 0.000000525 -0.000000745 43 1 -0.000000141 0.000000685 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000013 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 46 Trust test= 0.00D+00 RLast= 1.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 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 --- 0.00074 0.00279 0.00432 0.00480 0.00669 Eigenvalues --- 0.01168 0.01514 0.01562 0.01693 0.01797 Eigenvalues --- 0.01829 0.01862 0.01908 0.02037 0.02071 Eigenvalues --- 0.02075 0.02101 0.02138 0.02143 0.02177 Eigenvalues --- 0.02183 0.02187 0.02210 0.02216 0.02249 Eigenvalues --- 0.02315 0.02414 0.02476 0.02499 0.02528 Eigenvalues --- 0.02594 0.03981 0.04396 0.04752 0.05155 Eigenvalues --- 0.05526 0.06346 0.06580 0.07065 0.07370 Eigenvalues --- 0.07650 0.08394 0.09390 0.12022 0.12705 Eigenvalues --- 0.15190 0.15729 0.15827 0.15929 0.15958 Eigenvalues --- 0.15994 0.16003 0.16006 0.16036 0.16152 Eigenvalues --- 0.16241 0.16486 0.18859 0.21109 0.22026 Eigenvalues --- 0.22568 0.22941 0.23021 0.23668 0.23710 Eigenvalues --- 0.23904 0.24258 0.24584 0.24826 0.24981 Eigenvalues --- 0.25053 0.25164 0.25617 0.25869 0.26363 Eigenvalues --- 0.27507 0.28810 0.32071 0.33468 0.34352 Eigenvalues --- 0.34424 0.34830 0.34965 0.35229 0.35333 Eigenvalues --- 0.35368 0.35396 0.35447 0.35562 0.35808 Eigenvalues --- 0.35845 0.35952 0.36411 0.37147 0.40284 Eigenvalues --- 0.40485 0.40884 0.41317 0.41976 0.42484 Eigenvalues --- 0.43225 0.44389 0.44987 0.45593 0.45936 Eigenvalues --- 0.46429 0.46635 0.46972 0.47367 0.48775 Eigenvalues --- 0.49289 0.50917 0.51670 0.52419 0.52482 Eigenvalues --- 0.53481 0.54424 0.55247 0.56652 0.57181 Eigenvalues --- 0.60101 0.66564 1.27054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.23979654D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.44309895D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 -0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00001 -0.00001 3.13473 D5 -2.86810 0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 0.00000 0.00000 -0.00000 -0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.13685 0.00000 0.00000 0.00000 0.00000 3.13685 D10 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D11 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D12 -0.00462 0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10648 0.00000 0.00000 -0.00000 -0.00000 -3.10648 D14 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D15 -3.13319 -0.00000 0.00000 0.00000 0.00000 -3.13319 D16 0.00663 -0.00000 0.00000 0.00000 0.00000 0.00663 D17 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D18 3.10427 -0.00000 0.00000 0.00000 0.00000 3.10428 D19 -0.03799 0.00000 0.00000 0.00000 0.00000 -0.03799 D20 1.78242 0.00000 0.00000 -0.00000 -0.00000 1.78241 D21 -0.33284 -0.00000 0.00000 -0.00000 -0.00000 -0.33284 D22 -2.41164 -0.00000 0.00000 -0.00000 -0.00000 -2.41164 D23 -1.31094 0.00000 0.00000 -0.00000 -0.00000 -1.31094 D24 2.85700 -0.00000 0.00000 -0.00000 -0.00000 2.85699 D25 0.77819 -0.00000 0.00000 -0.00000 -0.00000 0.77819 D26 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 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D82 -3.07375 0.00000 0.00000 0.00006 0.00006 -3.07370 D83 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.022148D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197572 5.351219 7.723072 2 9 0 -0.351439 7.412405 1.488945 3 9 0 2.969397 10.153667 4.811160 4 8 0 2.744492 5.923782 5.048023 5 1 0 1.798205 5.735789 4.992917 6 7 0 5.145895 6.096518 1.610934 7 7 0 4.904100 8.155161 2.515776 8 7 0 4.750340 7.200298 3.458163 9 7 0 1.890977 7.721233 8.747829 10 7 0 -0.116455 9.160986 15.935333 11 6 0 5.139600 7.442883 1.429937 12 6 0 4.892681 5.982985 2.900741 13 6 0 4.428728 7.546250 4.818433 14 6 0 2.933028 7.315286 5.139482 15 6 0 2.023393 8.094940 4.132475 16 6 0 1.200375 7.391791 3.247519 17 6 0 0.433766 8.101289 2.335450 18 6 0 0.406898 9.497983 2.325289 19 6 0 1.252964 10.178786 3.177280 20 6 0 2.057625 9.486817 4.038906 21 6 0 2.582347 7.838042 6.474528 22 6 0 2.215811 7.116936 7.596725 23 6 0 1.756128 5.499256 9.344245 24 6 0 1.640003 6.842448 9.726896 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061446 6.429077 12.131486 27 6 0 0.705825 6.899094 13.385345 28 6 0 0.549587 8.275697 13.592404 29 6 0 0.753386 9.173302 12.535706 30 6 0 1.108276 8.692874 11.286391 31 6 0 0.182260 8.764374 14.884823 32 1 0 5.319726 7.913505 0.472842 33 1 0 4.804464 5.067706 3.467807 34 1 0 1.182464 6.309120 3.206031 35 1 0 -0.322578 9.997920 1.688762 36 1 0 2.599811 8.915536 6.602660 37 1 0 1.593509 4.616948 9.948373 38 1 0 1.182732 5.360142 11.993190 39 1 0 0.549836 6.207027 14.205502 40 1 0 0.632107 10.238550 12.699456 41 1 0 1.267543 9.378794 10.462026 42 1 0 4.684208 8.594207 4.960704 43 1 0 5.018554 6.927900 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043457 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439575 4.574098 0.966353 0.000000 6 N 6.826881 5.653947 5.607054 4.196445 4.772312 7 N 6.504100 5.406178 3.606368 4.006898 4.651470 8 N 5.303316 5.472747 3.704693 2.860170 3.635293 9 N 2.600210 7.603631 4.751536 4.200939 4.248525 10 N 9.343997 14.553724 11.586851 11.713156 11.624731 11 C 7.254938 5.491440 4.846731 4.597255 5.174352 12 C 5.560361 5.615800 4.974265 3.037933 3.743540 13 C 4.270029 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522248 3.618553 2.365142 2.464171 2.521243 16 C 5.018855 2.345450 3.633507 2.789473 2.479144 17 C 6.300823 1.344499 4.095220 4.176009 3.810435 18 C 7.038340 2.371536 3.629860 5.064834 4.817269 19 C 6.697904 3.616276 2.369882 4.881536 4.830533 20 C 5.540381 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800371 2.877276 2.392822 2.688777 22 C 1.770326 6.631972 4.189152 2.863390 2.976874 23 C 1.686710 8.355101 6.609420 4.428839 4.357956 24 C 2.559288 8.494382 6.074201 4.894456 4.864183 25 C 3.990159 9.714687 7.077529 6.353435 6.299854 26 C 4.678320 10.780856 8.432082 7.298179 7.209898 27 C 6.056614 11.954314 9.446304 8.638191 8.542800 28 C 6.761470 12.167614 9.300134 9.129927 9.053251 29 C 6.313116 11.240655 8.095705 8.401743 8.354748 30 C 5.005044 9.988008 6.893932 7.018712 6.987716 31 C 8.185462 13.474502 10.544048 10.554461 10.470598 32 H 8.299337 5.783224 5.418799 5.614545 6.129816 33 H 4.998354 5.999737 5.571271 2.733758 3.436552 34 H 4.727756 2.553131 4.533223 2.445680 1.975046 35 H 8.022212 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119174 7.677192 5.200578 5.084314 38 H 4.389065 10.812244 8.817687 7.140878 7.037311 39 H 6.743096 12.805313 10.473008 9.421049 9.308717 40 H 7.148502 11.603017 8.227717 9.034590 9.001410 41 H 4.958647 9.327592 5.952228 6.590138 6.592742 42 H 4.932647 6.229567 2.322683 3.301710 4.062094 43 H 3.922621 6.719988 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935826 6.035553 0.000000 10 N 15.565080 14.363222 13.535500 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523676 12 C 1.319322 2.206055 1.346414 6.798542 14.321024 13 C 3.592228 2.428781 1.439948 4.680914 12.118231 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483512 3.303909 2.948105 4.632353 12.042544 16 C 4.463549 3.851722 3.561361 5.553276 12.878071 17 C 5.171866 4.474294 4.550284 6.586845 13.652199 18 C 5.876935 4.697263 5.042643 6.827032 13.624271 19 C 5.854337 4.226516 4.602382 6.121900 12.871641 20 C 5.189083 3.492227 3.579964 5.031800 12.097841 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853707 1.340050 8.896628 23 C 8.464712 7.974431 6.819444 2.304578 7.768994 24 C 8.872234 8.023578 7.007087 1.339337 6.856052 25 C 10.294591 9.331481 8.370361 2.436389 5.385378 26 C 11.290498 10.497963 9.456704 3.715766 4.829081 27 C 12.609327 11.719674 10.723702 4.856650 3.506385 28 C 13.016547 11.902436 11.022960 5.057337 2.591653 29 C 12.170102 10.893302 10.112872 4.213150 3.509165 30 C 10.800829 9.571891 8.762053 2.828604 4.830296 31 C 14.420516 13.253688 12.404929 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588493 14.014621 34 H 4.277654 4.211282 3.686123 5.762602 13.109365 35 H 6.717975 5.603381 6.057389 7.740385 14.272622 36 H 6.272698 4.752950 4.177880 2.555496 9.723021 37 H 9.182672 8.872568 7.665645 3.341613 7.708174 38 H 11.137332 10.558508 9.431897 4.075380 5.628036 39 H 13.407427 12.625550 11.581714 5.820452 3.487425 40 H 12.668308 11.238227 10.563726 4.851494 3.491760 41 H 10.205723 8.824098 8.119718 2.464680 5.649777 42 H 4.203875 2.493749 2.050607 4.786078 11.992084 43 H 3.978746 3.228538 2.077084 4.578322 11.842976 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318097 3.259943 1.547105 0.000000 15 C 4.176079 3.769660 2.560710 1.565043 0.000000 16 C 4.338630 3.967129 3.593590 2.566605 1.398186 17 C 4.837182 4.968772 4.736348 3.837540 2.399219 18 C 5.236751 5.727880 5.118607 4.366369 2.801340 19 C 5.064021 5.561363 4.439493 3.856486 2.418341 20 C 4.525810 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421495 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823936 7.182667 5.640564 4.728964 5.828513 24 C 9.024812 7.610189 5.689054 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497056 10.004200 8.128186 7.292209 8.227066 27 C 12.762675 11.326780 9.363269 8.551486 9.422401 28 C 13.026412 11.765655 9.620935 8.834878 9.575752 29 C 12.065295 10.961042 8.701250 7.931406 8.566801 30 C 10.722114 9.590847 7.360342 6.558350 7.236952 31 C 14.399845 13.173550 10.993113 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275578 4.928656 33 H 3.147490 1.080315 2.847551 3.368737 4.164167 34 H 4.483174 3.737015 3.829955 2.795546 2.180507 35 H 6.035776 6.692348 6.195194 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552524 5.674573 6.790133 38 H 11.470699 9.839933 8.172680 7.338899 8.365206 39 H 13.631153 12.112312 10.244822 9.439309 10.353814 40 H 12.455332 11.501179 9.152777 8.425729 8.940017 41 H 10.015948 9.046887 6.723202 5.946543 6.502524 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970329 4.256547 2.987648 22 C 4.474622 5.641423 6.060494 5.462005 4.277783 23 C 6.407856 7.592262 8.189994 7.757748 6.643656 24 C 6.517467 7.594285 7.959661 7.360600 6.286519 25 C 7.820771 8.806681 9.051014 8.393181 7.398454 26 C 8.937057 9.957540 10.296025 9.709522 8.708156 27 C 10.161833 11.118430 11.365229 10.735937 9.791813 28 C 10.402954 11.258901 11.334118 10.610905 9.747323 29 C 9.468052 10.261413 10.221453 9.425536 8.602031 30 C 8.144001 8.995793 9.024493 8.245396 7.352390 31 C 11.762117 12.569396 12.582947 11.841180 11.030541 32 H 4.994004 5.232321 5.484343 5.383682 5.082660 33 H 4.294107 5.439473 6.345966 6.230625 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891404 2.682006 37 H 7.263315 8.452351 9.129292 8.769135 7.671559 38 H 8.978567 10.067114 10.544760 10.047116 9.003639 39 H 11.041026 12.020809 12.328434 11.742698 10.788425 40 H 9.887673 10.583943 10.403004 9.542582 8.809218 41 H 7.483435 8.268522 8.182995 7.328556 6.472431 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160357 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729669 3.019248 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470387 5.546248 4.968856 3.756113 2.421037 30 C 5.104669 4.162193 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620881 5.694122 4.223440 32 H 6.596906 7.811435 9.860509 10.016239 11.359708 33 H 4.653271 5.286627 6.634088 7.234620 8.680101 34 H 3.870445 4.582419 6.217930 6.558617 7.926473 35 H 6.000602 7.046099 9.119508 8.855525 9.882833 36 H 1.085226 2.090594 4.460837 3.870372 4.926530 37 H 4.839509 3.488187 1.081611 2.236976 2.941647 38 H 6.209231 4.845873 2.713861 2.746346 2.166696 39 H 8.158386 6.875998 5.058448 4.652970 3.404579 40 H 6.950943 6.187928 5.914539 4.624443 3.405366 41 H 4.472446 3.771626 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112922 5.920509 7.114292 43 H 2.777341 3.505473 5.240657 5.412074 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500419 13.749541 13.964538 12.959601 11.630846 33 H 9.535348 10.886248 11.441270 10.746811 9.377308 34 H 8.927081 10.207531 10.589839 9.768853 8.424963 35 H 11.122169 12.143739 12.059163 10.931327 9.791066 36 H 6.254356 7.325165 7.312273 6.219065 4.920527 37 H 2.886673 4.220065 5.268318 5.306642 4.317281 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320595 9.469716 9.576157 8.553793 7.267141 43 H 7.738686 8.987928 9.342325 8.528655 7.203503 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975929 5.211652 3.837776 0.000000 35 H 13.263202 6.136680 7.332023 4.263156 0.000000 36 H 8.629115 6.780610 5.430801 4.509918 5.818789 37 H 6.600099 10.702228 7.246458 6.963590 10.042282 38 H 4.577257 12.504112 9.267396 8.838253 11.399832 39 H 2.671444 14.637277 11.605947 11.018121 13.107279 40 H 2.674208 13.299237 11.374073 10.289238 11.054623 41 H 4.595268 10.878927 8.945076 7.879061 8.937671 42 H 10.898836 4.583465 3.831372 4.534612 6.143608 43 H 10.716422 5.131479 2.763152 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611109 2.214125 0.000000 39 H 8.327162 4.662697 2.451957 0.000000 40 H 6.541647 6.332073 4.959925 4.304430 0.000000 41 H 4.109045 4.800548 4.301304 4.958711 2.479728 42 H 2.672823 7.088572 8.495609 10.404708 8.888850 43 H 3.319246 6.071371 7.702984 9.812184 9.057421 41 42 43 41 H 0.000000 42 H 6.523321 0.000000 43 H 6.685880 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168472 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277597912 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 1755. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2790 1272. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1755. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1948 1832. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000864 0.000000123 0.000000313 2 9 -0.000001284 -0.000001463 0.000000625 3 9 -0.000001307 -0.000000024 -0.000000515 4 8 0.000000046 -0.000000040 0.000000042 5 1 0.000000095 -0.000000358 0.000000325 6 7 -0.000000897 0.000000237 -0.000000591 7 7 -0.000001232 0.000000272 -0.000000729 8 7 -0.000000754 0.000000343 -0.000000602 9 7 0.000000407 0.000000130 0.000000037 10 7 0.000001733 0.000000444 0.000000355 11 6 -0.000001271 0.000000193 -0.000000702 12 6 -0.000000438 0.000000351 -0.000000439 13 6 -0.000000530 0.000000427 -0.000000546 14 6 -0.000000356 0.000000008 -0.000000143 15 6 -0.000000825 -0.000000436 0.000000001 16 6 -0.000000817 -0.000000742 0.000000267 17 6 -0.000001263 -0.000001089 0.000000357 18 6 -0.000001726 -0.000001161 0.000000180 19 6 -0.000001711 -0.000000649 -0.000000107 20 6 -0.000001242 -0.000000427 -0.000000201 21 6 -0.000000188 0.000000090 -0.000000145 22 6 0.000000304 0.000000089 0.000000074 23 6 0.000001262 0.000000192 0.000000318 24 6 0.000000919 0.000000204 0.000000241 25 6 0.000001094 0.000000259 0.000000242 26 6 0.000001634 0.000000335 0.000000393 27 6 0.000001779 0.000000374 0.000000452 28 6 0.000001434 0.000000337 0.000000294 29 6 0.000000908 0.000000294 0.000000155 30 6 0.000000745 0.000000203 0.000000110 31 6 0.000001598 0.000000413 0.000000357 32 1 -0.000001678 0.000000145 -0.000000816 33 1 -0.000000077 0.000000368 -0.000000325 34 1 -0.000000526 -0.000000767 0.000000407 35 1 -0.000002015 -0.000001412 0.000000304 36 1 -0.000000479 0.000000090 -0.000000269 37 1 0.000001651 0.000000212 0.000000501 38 1 0.000001904 0.000000347 0.000000534 39 1 0.000002201 0.000000433 0.000000567 40 1 0.000000621 0.000000265 0.000000045 41 1 0.000000336 0.000000180 0.000000003 42 1 -0.000000776 0.000000519 -0.000000749 43 1 -0.000000144 0.000000690 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002201 RMS 0.000000773 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 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 47 DE= -5.23D-11 DEPred=-5.02D-12 R= 1.04D+01 Trust test= 1.04D+01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 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 --- 0.00084 0.00283 0.00431 0.00453 0.00664 Eigenvalues --- 0.01166 0.01515 0.01560 0.01695 0.01799 Eigenvalues --- 0.01827 0.01844 0.01889 0.02037 0.02071 Eigenvalues --- 0.02075 0.02107 0.02138 0.02143 0.02177 Eigenvalues --- 0.02183 0.02190 0.02210 0.02216 0.02260 Eigenvalues --- 0.02321 0.02415 0.02477 0.02500 0.02528 Eigenvalues --- 0.02591 0.03975 0.04387 0.04753 0.05156 Eigenvalues --- 0.05527 0.06340 0.06577 0.07100 0.07356 Eigenvalues --- 0.07650 0.08395 0.09377 0.12047 0.12713 Eigenvalues --- 0.15211 0.15721 0.15824 0.15931 0.15954 Eigenvalues --- 0.15996 0.16004 0.16006 0.16030 0.16154 Eigenvalues --- 0.16235 0.16478 0.18866 0.21067 0.22028 Eigenvalues --- 0.22569 0.22961 0.23019 0.23652 0.23698 Eigenvalues --- 0.23894 0.24260 0.24589 0.24808 0.24957 Eigenvalues --- 0.25051 0.25169 0.25634 0.25869 0.26370 Eigenvalues --- 0.27502 0.28812 0.32106 0.33472 0.34347 Eigenvalues --- 0.34431 0.34824 0.34965 0.35230 0.35332 Eigenvalues --- 0.35367 0.35396 0.35446 0.35563 0.35807 Eigenvalues --- 0.35840 0.35955 0.36338 0.37070 0.40265 Eigenvalues --- 0.40462 0.40831 0.41303 0.41994 0.42483 Eigenvalues --- 0.43224 0.44368 0.44892 0.45606 0.45865 Eigenvalues --- 0.46415 0.46630 0.46947 0.47332 0.48781 Eigenvalues --- 0.49273 0.50949 0.51655 0.52395 0.52443 Eigenvalues --- 0.53509 0.54453 0.55187 0.56672 0.57245 Eigenvalues --- 0.60091 0.66544 1.27052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.55769824D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.38711502D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 -0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 -0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 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2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 -0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00001 0.00001 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76747 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 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0.00938 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D29 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 -0.00000 -0.00000 1.14619 D31 -0.96776 0.00000 0.00000 -0.00000 -0.00000 -0.96776 D32 -3.01125 0.00000 0.00000 0.00000 0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 -0.00000 -0.00000 -3.04700 D34 1.12223 0.00000 0.00000 -0.00000 -0.00000 1.12223 D35 -0.92126 0.00000 0.00000 -0.00000 -0.00000 -0.92126 D36 -0.95802 -0.00000 0.00000 -0.00000 -0.00000 -0.95802 D37 -3.07197 0.00000 0.00000 -0.00000 -0.00000 -3.07197 D38 1.16773 0.00000 0.00000 -0.00000 -0.00000 1.16773 D39 -0.04576 -0.00000 0.00000 0.00000 0.00000 -0.04576 D40 -3.12752 -0.00000 0.00000 0.00000 0.00000 -3.12752 D41 1.99850 -0.00000 0.00000 0.00000 0.00000 1.99850 D42 -1.08325 -0.00000 0.00000 0.00000 0.00000 -1.08325 D43 -2.17921 -0.00000 0.00000 0.00000 0.00000 -2.17921 D44 1.02222 -0.00000 0.00000 0.00000 0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00000 -0.00000 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00001 -0.00001 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00000 -0.00000 2.22540 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 0.00000 0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 -0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 -0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00001 -0.00001 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08500 -0.00000 0.00000 -0.00006 -0.00006 -3.08506 D80 0.05691 -0.00000 0.00000 -0.00006 -0.00006 0.05685 D81 0.06758 -0.00000 0.00000 -0.00007 -0.00007 0.06751 D82 -3.07370 -0.00000 0.00000 -0.00007 -0.00007 -3.07376 D83 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00001 -0.00001 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00001 -0.00001 -3.13414 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00001 0.00001 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00414 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.684055D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197594 5.351219 7.723076 2 9 0 -0.351447 7.412373 1.488958 3 9 0 2.969379 10.153669 4.811157 4 8 0 2.744511 5.923782 5.048026 5 1 0 1.798226 5.735780 4.992922 6 7 0 5.145898 6.096535 1.610928 7 7 0 4.904095 8.155177 2.515771 8 7 0 4.750342 7.200313 3.458158 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116464 9.160992 15.935328 11 6 0 5.139595 7.442900 1.429931 12 6 0 4.892689 5.983001 2.900737 13 6 0 4.428731 7.546265 4.818428 14 6 0 2.933035 7.315288 5.139483 15 6 0 2.023389 8.094932 4.132478 16 6 0 1.200374 7.391775 3.247527 17 6 0 0.433756 8.101265 2.335458 18 6 0 0.406877 9.497959 2.325295 19 6 0 1.252941 10.178771 3.177281 20 6 0 2.057610 9.486809 4.038907 21 6 0 2.582353 7.838042 6.474529 22 6 0 2.215822 7.116935 7.596727 23 6 0 1.756145 5.499254 9.344249 24 6 0 1.640009 6.842446 9.726897 25 6 0 1.265422 7.317472 11.067666 26 6 0 1.061376 6.429073 12.131469 27 6 0 0.705752 6.899092 13.385327 28 6 0 0.549583 8.275700 13.592401 29 6 0 0.753453 9.173308 12.535720 30 6 0 1.108345 8.692879 11.286406 31 6 0 0.182254 8.764379 14.884819 32 1 0 5.319717 7.913522 0.472835 33 1 0 4.804478 5.067722 3.467803 34 1 0 1.182472 6.309104 3.206041 35 1 0 -0.322605 9.997889 1.688769 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593536 4.616946 9.948378 38 1 0 1.182602 5.360133 11.993161 39 1 0 0.549707 6.207021 14.205470 40 1 0 0.632227 10.238561 12.699481 41 1 0 1.267666 9.378801 10.462054 42 1 0 4.684202 8.594224 4.960697 43 1 0 5.018565 6.927922 5.499760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785880 4.439574 4.574099 0.966353 0.000000 6 N 6.826884 5.653946 5.607053 4.196444 4.772309 7 N 6.504104 5.406183 3.606369 4.006900 4.651471 8 N 5.303320 5.472747 3.704692 2.860170 3.635292 9 N 2.600210 7.603624 4.751535 4.200939 4.248524 10 N 9.343998 14.553710 11.586846 11.713157 11.624731 11 C 7.254942 5.491444 4.846731 4.597256 5.174351 12 C 5.560364 5.615797 4.974264 3.037931 3.743535 13 C 4.270033 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018851 2.345450 3.633508 2.789473 2.479143 17 C 6.300818 1.344499 4.095220 4.176009 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817269 19 C 6.697901 3.616276 2.369882 4.881537 4.830534 20 C 5.540380 4.075424 1.368355 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392823 2.688778 22 C 1.770325 6.631967 4.189152 2.863390 2.976874 23 C 1.686710 8.355091 6.609419 4.428839 4.357954 24 C 2.559289 8.494372 6.074201 4.894456 4.864182 25 C 3.990160 9.714675 7.077527 6.353436 6.299853 26 C 4.678321 10.780815 8.432084 7.298180 7.209886 27 C 6.056615 11.954276 9.446304 8.638191 8.542790 28 C 6.761472 12.167601 9.300130 9.129927 9.053251 29 C 6.313118 11.240669 8.095697 8.401744 8.354757 30 C 5.005045 9.988026 6.893925 7.018712 6.987726 31 C 8.185464 13.474489 10.544043 10.554461 10.470598 32 H 8.299340 5.783230 5.418799 5.614546 6.129816 33 H 4.998357 5.999731 5.571270 2.733754 3.436545 34 H 4.727751 2.553131 4.533223 2.445680 1.975044 35 H 8.022207 2.593386 4.539904 6.106567 5.794904 36 H 3.757855 6.092566 2.208853 3.374674 3.653033 37 H 2.419919 9.119163 7.677192 5.200578 5.084312 38 H 4.389067 10.812181 8.817694 7.140879 7.037290 39 H 6.743097 12.805257 10.473010 9.421049 9.308701 40 H 7.148503 11.603050 8.227705 9.034590 9.001425 41 H 4.958648 9.327637 5.952216 6.590139 6.592762 42 H 4.932651 6.229567 2.322681 3.301710 4.062094 43 H 3.922628 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565081 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523676 12 C 1.319322 2.206055 1.346414 6.798543 14.321026 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387382 2.478443 3.777675 11.369095 15 C 4.483510 3.303912 2.948104 4.632350 12.042538 16 C 4.463548 3.851727 3.561361 5.553271 12.878062 17 C 5.171863 4.474299 4.550284 6.586839 13.652187 18 C 5.876932 4.697266 5.042642 6.827026 13.624259 19 C 5.854334 4.226518 4.602381 6.121896 12.871631 20 C 5.189081 3.492229 3.579963 5.031798 12.097834 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853709 1.340050 8.896628 23 C 8.464716 7.974436 6.819449 2.304577 7.768996 24 C 8.872237 8.023582 7.007091 1.339337 6.856053 25 C 10.294594 9.331485 8.370365 2.436388 5.385378 26 C 11.290513 10.497980 9.456723 3.715768 4.829081 27 C 12.609340 11.719688 10.723718 4.856651 3.506385 28 C 13.016549 11.902438 11.022963 5.057336 2.591653 29 C 12.170094 10.893292 10.112861 4.213147 3.509165 30 C 10.800820 9.571880 8.762041 2.828602 4.830296 31 C 14.420518 13.253689 12.404931 6.455272 1.161939 32 H 2.151026 2.098744 3.121699 8.959282 16.437667 33 H 2.150117 3.232440 2.133300 6.588494 14.014625 34 H 4.277653 4.211287 3.686124 5.762597 13.109357 35 H 6.717971 5.603383 6.057388 7.740380 14.272607 36 H 6.272696 4.752951 4.177879 2.555496 9.723018 37 H 9.182675 8.872572 7.665648 3.341613 7.708179 38 H 11.137358 10.558537 9.431930 4.075384 5.628035 39 H 13.407448 12.625572 11.581739 5.820454 3.487425 40 H 12.668291 11.238207 10.563705 4.851490 3.491761 41 H 10.205704 8.824075 8.119692 2.464676 5.649777 42 H 4.203875 2.493748 2.050606 4.786081 11.992086 43 H 3.978747 3.228537 2.077084 4.578327 11.842981 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259941 1.547105 0.000000 15 C 4.176080 3.769658 2.560710 1.565043 0.000000 16 C 4.338633 3.967127 3.593590 2.566605 1.398186 17 C 4.837184 4.968769 4.736348 3.837540 2.399219 18 C 5.236752 5.727877 5.118607 4.366370 2.801340 19 C 5.064021 5.561360 4.439493 3.856486 2.418341 20 C 4.525810 4.648631 3.161579 2.587111 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523020 3.577741 2.567447 3.604793 23 C 8.823940 7.182671 5.640569 4.728964 5.828509 24 C 9.024816 7.610193 5.689059 4.789558 5.745714 25 C 10.388017 9.035298 7.007985 6.158270 7.019672 26 C 11.497071 10.004217 8.128208 7.292212 8.227054 27 C 12.762687 11.326795 9.363288 8.551488 9.422389 28 C 13.026413 11.765658 9.620939 8.834877 9.575747 29 C 12.065286 10.961033 8.701238 7.931402 8.566803 30 C 10.722105 9.590837 7.360328 6.558347 7.236956 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275580 4.928658 33 H 3.147490 1.080315 2.847551 3.368734 4.164162 34 H 4.483178 3.737013 3.829956 2.795546 2.180507 35 H 6.035776 6.692344 6.195193 5.450043 3.885440 36 H 5.947798 5.249885 2.898852 2.193792 2.665981 37 H 9.650103 7.900618 6.552528 5.674572 6.790129 38 H 11.470725 9.839964 8.172718 7.338906 8.365189 39 H 13.631173 12.112335 10.244850 9.439313 10.353797 40 H 12.455314 11.501162 9.152754 8.425723 8.940024 41 H 10.015928 9.046865 6.723172 5.946537 6.502536 42 H 3.741556 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768328 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970329 4.256547 2.987648 22 C 4.474619 5.641419 6.060491 5.462003 4.277782 23 C 6.407849 7.592253 8.189986 7.757743 6.643653 24 C 6.517460 7.594277 7.959653 7.360595 6.286516 25 C 7.820763 8.806671 9.051005 8.393174 7.398449 26 C 8.937032 9.957508 10.295994 9.709501 8.708145 27 C 10.161810 11.118399 11.365199 10.735917 9.791801 28 C 10.402946 11.258890 11.334106 10.610896 9.747316 29 C 9.468059 10.261424 10.221463 9.425541 8.602032 30 C 8.144011 8.995807 9.024507 8.245404 7.352392 31 C 11.762108 12.569385 12.582935 11.841170 11.030534 32 H 4.994008 5.232325 5.484345 5.383683 5.082661 33 H 4.294101 5.439467 6.345961 6.230621 5.234479 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263309 8.452343 9.129285 8.769130 7.671556 38 H 8.978530 10.067065 10.544714 10.047087 9.003624 39 H 11.040993 12.020764 12.328391 11.742669 10.788410 40 H 9.887691 10.583969 10.403029 9.542597 8.809222 41 H 7.483463 8.268559 8.183032 7.328580 6.472442 42 H 4.064222 5.020078 5.104664 4.179104 2.923250 43 H 4.457163 5.692979 6.160356 5.490160 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596907 7.811437 9.860513 10.016243 11.359711 33 H 4.653269 5.286627 6.634092 7.234623 8.680105 34 H 3.870444 4.582415 6.217922 6.558610 7.926465 35 H 6.000601 7.046096 9.119500 8.855517 9.882822 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845878 2.713861 2.746347 2.166696 39 H 8.158390 6.875999 5.058448 4.652971 3.404579 40 H 6.950936 6.187925 5.914541 4.624443 3.405366 41 H 4.472437 3.771623 4.066815 2.666870 2.148453 42 H 2.698382 3.901786 6.112928 5.920515 7.114298 43 H 2.777341 3.505477 5.240666 5.412083 6.726026 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500432 13.749552 13.964539 12.959592 11.630837 33 H 9.535366 10.886265 11.441274 10.746803 9.377298 34 H 8.927056 10.207508 10.589831 9.768861 8.424974 35 H 11.122132 12.143703 12.059150 10.931340 9.791083 36 H 6.254359 7.325167 7.312270 6.219058 4.920520 37 H 2.886674 4.220067 5.268323 5.306648 4.317286 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320620 9.469738 9.576160 8.553777 7.267123 43 H 7.738719 8.987957 9.342331 8.528639 7.203484 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859957 4.163398 0.000000 34 H 11.975921 5.211657 3.837770 0.000000 35 H 13.263188 6.136682 7.332018 4.263156 0.000000 36 H 8.629113 6.780611 5.430798 4.509918 5.818790 37 H 6.600104 10.702231 7.246461 6.963583 10.042274 38 H 4.577256 12.504136 9.267428 8.838214 11.399777 39 H 2.671444 14.637295 11.605972 11.018088 13.107227 40 H 2.674208 13.299219 11.374055 10.289257 11.054656 41 H 4.595268 10.878909 8.945054 7.879088 8.937716 42 H 10.898839 4.583464 3.831373 4.534612 6.143606 43 H 10.716428 5.131478 2.763155 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611117 2.214121 0.000000 39 H 8.327166 4.662698 2.451956 0.000000 40 H 6.541636 6.332080 4.959925 4.304430 0.000000 41 H 4.109032 4.800554 4.301304 4.958711 2.479728 42 H 2.672822 7.088577 8.495652 10.404740 8.888820 43 H 3.319244 6.071379 7.703041 9.812226 9.057388 41 42 43 41 H 0.000000 42 H 6.523282 0.000000 43 H 6.685838 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278497660 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000057 -0.000033 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 1962. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3364 2697. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1962. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1948 1832. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 6 cycles NFock= 6 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 0.000000891 0.000000156 0.000000298 2 9 -0.000001265 -0.000001442 0.000000616 3 9 -0.000001309 -0.000000061 -0.000000568 4 8 0.000000144 -0.000000024 0.000000066 5 1 0.000000014 -0.000000343 0.000000326 6 7 -0.000000735 0.000000269 -0.000000577 7 7 -0.000001278 0.000000231 -0.000000784 8 7 -0.000000644 0.000000326 -0.000000578 9 7 0.000000444 0.000000153 -0.000000021 10 7 0.000001757 0.000000437 0.000000333 11 6 -0.000001351 0.000000253 -0.000000736 12 6 -0.000000599 0.000000368 -0.000000401 13 6 -0.000000544 0.000000380 -0.000000491 14 6 -0.000000391 0.000000087 -0.000000183 15 6 -0.000000752 -0.000000531 0.000000070 16 6 -0.000000870 -0.000000703 0.000000216 17 6 -0.000001274 -0.000001050 0.000000396 18 6 -0.000001639 -0.000001176 0.000000174 19 6 -0.000001770 -0.000000763 -0.000000140 20 6 -0.000001253 -0.000000319 -0.000000148 21 6 -0.000000182 0.000000023 -0.000000235 22 6 0.000000301 0.000000134 0.000000098 23 6 0.000001215 0.000000166 0.000000316 24 6 0.000000866 0.000000182 0.000000332 25 6 0.000001123 0.000000296 0.000000239 26 6 0.000001634 0.000000336 0.000000395 27 6 0.000001800 0.000000490 0.000000469 28 6 0.000001451 0.000000317 0.000000274 29 6 0.000000867 0.000000241 0.000000223 30 6 0.000000754 0.000000173 0.000000084 31 6 0.000001559 0.000000415 0.000000361 32 1 -0.000001664 0.000000140 -0.000000836 33 1 -0.000000088 0.000000349 -0.000000314 34 1 -0.000000538 -0.000000773 0.000000404 35 1 -0.000002037 -0.000001413 0.000000320 36 1 -0.000000485 0.000000105 -0.000000264 37 1 0.000001646 0.000000184 0.000000542 38 1 0.000001938 0.000000312 0.000000496 39 1 0.000002210 0.000000429 0.000000575 40 1 0.000000608 0.000000263 0.000000041 41 1 0.000000322 0.000000184 -0.000000029 42 1 -0.000000756 0.000000536 -0.000000747 43 1 -0.000000120 0.000000666 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002210 RMS 0.000000775 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 0.000000025 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 48 DE= 2.23D-11 DEPred=-7.68D-12 R=-2.90D+00 Trust test=-2.90D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 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 --- 0.00074 0.00283 0.00432 0.00468 0.00675 Eigenvalues --- 0.01171 0.01516 0.01560 0.01693 0.01797 Eigenvalues --- 0.01828 0.01858 0.01910 0.02038 0.02071 Eigenvalues --- 0.02075 0.02102 0.02138 0.02143 0.02177 Eigenvalues --- 0.02183 0.02188 0.02210 0.02217 0.02258 Eigenvalues --- 0.02316 0.02415 0.02476 0.02500 0.02529 Eigenvalues --- 0.02598 0.03986 0.04389 0.04757 0.05160 Eigenvalues --- 0.05526 0.06355 0.06581 0.07079 0.07358 Eigenvalues --- 0.07654 0.08394 0.09388 0.12013 0.12705 Eigenvalues --- 0.15185 0.15724 0.15825 0.15931 0.15957 Eigenvalues --- 0.15995 0.16004 0.16006 0.16033 0.16158 Eigenvalues --- 0.16245 0.16483 0.18855 0.21098 0.22027 Eigenvalues --- 0.22570 0.22936 0.23018 0.23661 0.23728 Eigenvalues --- 0.23896 0.24264 0.24599 0.24811 0.24975 Eigenvalues --- 0.25052 0.25168 0.25643 0.25871 0.26363 Eigenvalues --- 0.27511 0.28830 0.32116 0.33489 0.34347 Eigenvalues --- 0.34415 0.34837 0.34965 0.35231 0.35334 Eigenvalues --- 0.35368 0.35398 0.35447 0.35563 0.35805 Eigenvalues --- 0.35844 0.35955 0.36391 0.37155 0.40269 Eigenvalues --- 0.40464 0.40924 0.41322 0.41998 0.42484 Eigenvalues --- 0.43213 0.44376 0.44964 0.45605 0.45953 Eigenvalues --- 0.46431 0.46632 0.46968 0.47357 0.48813 Eigenvalues --- 0.49286 0.50976 0.51672 0.52429 0.52473 Eigenvalues --- 0.53512 0.54425 0.55237 0.56645 0.57169 Eigenvalues --- 0.60102 0.66606 1.27055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-6.33001871D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.36458328D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 -0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 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1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 -0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 -0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 0.00000 0.00000 -0.00000 -0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.13685 0.00000 0.00000 0.00000 0.00000 3.13685 D10 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D11 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10648 -0.00000 0.00000 -0.00000 -0.00000 -3.10648 D14 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D15 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D16 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D17 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D18 3.10427 0.00000 0.00000 0.00000 0.00000 3.10428 D19 -0.03799 -0.00000 0.00000 -0.00000 -0.00000 -0.03799 D20 1.78242 -0.00000 0.00000 -0.00000 -0.00000 1.78241 D21 -0.33283 -0.00000 0.00000 -0.00000 -0.00000 -0.33284 D22 -2.41164 -0.00000 0.00000 -0.00000 -0.00000 -2.41164 D23 -1.31093 -0.00000 0.00000 -0.00000 -0.00000 -1.31094 D24 2.85700 -0.00000 0.00000 -0.00000 -0.00000 2.85699 D25 0.77819 0.00000 0.00000 -0.00000 -0.00000 0.77819 D26 0.00938 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 -0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 0.00000 0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 -0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08478 0.00000 0.00000 -0.00000 -0.00000 0.08477 D72 -3.11467 0.00000 0.00000 -0.00000 -0.00000 -3.11468 D73 -3.06895 0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 0.00000 0.00000 -0.00000 -0.00000 0.01479 D75 0.00538 0.00000 0.00000 0.00000 0.00000 0.00538 D76 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12867 -0.00000 0.00000 0.00001 0.00001 -3.12866 D78 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D79 -3.08506 0.00000 0.00000 0.00005 0.00005 -3.08501 D80 0.05685 0.00000 0.00000 0.00005 0.00005 0.05690 D81 0.06751 0.00000 0.00000 0.00005 0.00005 0.06756 D82 -3.07376 0.00000 0.00000 0.00005 0.00005 -3.07371 D83 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.169553D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197577 5.351219 7.723073 2 9 0 -0.351440 7.412397 1.488947 3 9 0 2.969392 10.153667 4.811160 4 8 0 2.744497 5.923782 5.048023 5 1 0 1.798210 5.735787 4.992918 6 7 0 5.145897 6.096522 1.610933 7 7 0 4.904098 8.155165 2.515775 8 7 0 4.750340 7.200302 3.458162 9 7 0 1.890978 7.721232 8.747829 10 7 0 -0.116455 9.160988 15.935332 11 6 0 5.139599 7.442887 1.429936 12 6 0 4.892684 5.982989 2.900741 13 6 0 4.428728 7.546254 4.818432 14 6 0 2.933029 7.315287 5.139482 15 6 0 2.023392 8.094938 4.132475 16 6 0 1.200375 7.391786 3.247520 17 6 0 0.433763 8.101283 2.335451 18 6 0 0.406892 9.497977 2.325290 19 6 0 1.252958 10.178782 3.177280 20 6 0 2.057621 9.486815 4.038907 21 6 0 2.582348 7.838042 6.474528 22 6 0 2.215813 7.116936 7.596725 23 6 0 1.756131 5.499255 9.344246 24 6 0 1.640004 6.842447 9.726896 25 6 0 1.265420 7.317472 11.067666 26 6 0 1.061428 6.429076 12.131481 27 6 0 0.705807 6.899094 13.385341 28 6 0 0.549587 8.275698 13.592403 29 6 0 0.753404 9.173303 12.535710 30 6 0 1.108293 8.692876 11.286395 31 6 0 0.182260 8.764376 14.884823 32 1 0 5.319724 7.913510 0.472841 33 1 0 4.804469 5.067710 3.467806 34 1 0 1.182466 6.309116 3.206032 35 1 0 -0.322586 9.997912 1.688764 36 1 0 2.599809 8.915536 6.602659 37 1 0 1.593515 4.616948 9.948374 38 1 0 1.182698 5.360140 11.993182 39 1 0 0.549804 6.207026 14.205494 40 1 0 0.632138 10.238553 12.699462 41 1 0 1.267574 9.378796 10.462033 42 1 0 4.684206 8.594211 4.960703 43 1 0 5.018556 6.927905 5.499764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043455 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439575 4.574098 0.966353 0.000000 6 N 6.826882 5.653948 5.607054 4.196446 4.772312 7 N 6.504100 5.406179 3.606368 4.006898 4.651470 8 N 5.303317 5.472747 3.704693 2.860170 3.635293 9 N 2.600210 7.603630 4.751535 4.200939 4.248525 10 N 9.343997 14.553722 11.586849 11.713156 11.624731 11 C 7.254939 5.491441 4.846731 4.597255 5.174352 12 C 5.560362 5.615800 4.974265 3.037933 3.743539 13 C 4.270030 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522248 3.618553 2.365142 2.464171 2.521242 16 C 5.018854 2.345450 3.633507 2.789473 2.479144 17 C 6.300822 1.344499 4.095220 4.176009 3.810435 18 C 7.038339 2.371536 3.629860 5.064834 4.817269 19 C 6.697903 3.616276 2.369882 4.881536 4.830533 20 C 5.540381 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800371 2.877276 2.392822 2.688777 22 C 1.770325 6.631971 4.189152 2.863390 2.976874 23 C 1.686710 8.355099 6.609419 4.428839 4.357955 24 C 2.559288 8.494380 6.074201 4.894456 4.864183 25 C 3.990160 9.714685 7.077528 6.353435 6.299854 26 C 4.678320 10.780846 8.432083 7.298179 7.209895 27 C 6.056614 11.954306 9.446304 8.638191 8.542798 28 C 6.761471 12.167612 9.300132 9.129927 9.053251 29 C 6.313117 11.240660 8.095702 8.401743 8.354751 30 C 5.005044 9.988014 6.893930 7.018712 6.987719 31 C 8.185463 13.474500 10.544047 10.554461 10.470598 32 H 8.299338 5.783225 5.418799 5.614545 6.129816 33 H 4.998356 5.999737 5.571271 2.733758 3.436552 34 H 4.727755 2.553131 4.533223 2.445680 1.975046 35 H 8.022210 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119172 7.677192 5.200578 5.084314 38 H 4.389065 10.812229 8.817688 7.140878 7.037306 39 H 6.743096 12.805300 10.473008 9.421049 9.308713 40 H 7.148502 11.603027 8.227714 9.034590 9.001414 41 H 4.958647 9.327604 5.952225 6.590138 6.592747 42 H 4.932647 6.229568 2.322683 3.301710 4.062094 43 H 3.922622 6.719988 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035553 0.000000 10 N 15.565080 14.363222 13.535500 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321024 13 C 3.592228 2.428781 1.439948 4.680914 12.118231 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483512 3.303909 2.948105 4.632352 12.042543 16 C 4.463550 3.851723 3.561361 5.553275 12.878070 17 C 5.171866 4.474295 4.550284 6.586843 13.652196 18 C 5.876935 4.697264 5.042644 6.827030 13.624268 19 C 5.854338 4.226517 4.602383 6.121898 12.871638 20 C 5.189083 3.492227 3.579964 5.031799 12.097839 21 C 5.767082 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841305 4.853708 1.340050 8.896628 23 C 8.464713 7.974432 6.819445 2.304578 7.768995 24 C 8.872235 8.023578 7.007088 1.339337 6.856052 25 C 10.294592 9.331482 8.370362 2.436388 5.385378 26 C 11.290501 10.497967 9.456708 3.715767 4.829081 27 C 12.609330 11.719677 10.723705 4.856651 3.506385 28 C 13.016547 11.902436 11.022960 5.057337 2.591653 29 C 12.170100 10.893299 10.112869 4.213149 3.509164 30 C 10.800826 9.571888 8.762049 2.828604 4.830296 31 C 14.420516 13.253687 12.404929 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588494 14.014621 34 H 4.277654 4.211282 3.686124 5.762601 13.109364 35 H 6.717976 5.603382 6.057390 7.740383 14.272618 36 H 6.272698 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872569 7.665645 3.341613 7.708175 38 H 11.137338 10.558515 9.431905 4.075381 5.628036 39 H 13.407432 12.625555 11.581720 5.820453 3.487425 40 H 12.668304 11.238222 10.563721 4.851493 3.491760 41 H 10.205718 8.824092 8.119711 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786078 11.992083 43 H 3.978746 3.228538 2.077084 4.578323 11.842976 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769660 2.560710 1.565043 0.000000 16 C 4.338630 3.967129 3.593590 2.566605 1.398186 17 C 4.837182 4.968772 4.736348 3.837539 2.399219 18 C 5.236752 5.727880 5.118608 4.366369 2.801340 19 C 5.064022 5.561364 4.439494 3.856486 2.418341 20 C 4.525810 4.648634 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421495 22 C 6.832573 5.523019 3.577739 2.567447 3.604794 23 C 8.823937 7.182668 5.640565 4.728964 5.828512 24 C 9.024813 7.610190 5.689055 4.789557 5.745717 25 C 10.388014 9.035296 7.007981 6.158270 7.019676 26 C 11.497059 10.004204 8.128191 7.292209 8.227063 27 C 12.762677 11.326784 9.363273 8.551486 9.422399 28 C 13.026412 11.765656 9.620935 8.834878 9.575751 29 C 12.065292 10.961039 8.701246 7.931405 8.566802 30 C 10.722112 9.590844 7.360338 6.558349 7.236954 31 C 14.399844 13.173550 10.993113 10.229284 10.929359 32 H 1.081648 3.131129 4.451170 5.275578 4.928656 33 H 3.147490 1.080315 2.847551 3.368737 4.164167 34 H 4.483175 3.737015 3.829955 2.795546 2.180507 35 H 6.035777 6.692349 6.195194 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552524 5.674573 6.790132 38 H 11.470705 9.839941 8.172689 7.338901 8.365202 39 H 13.631157 12.112318 10.244829 9.439310 10.353810 40 H 12.455327 11.501175 9.152771 8.425728 8.940019 41 H 10.015942 9.046882 6.723194 5.946542 6.502527 42 H 3.741557 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970328 4.256546 2.987648 22 C 4.474621 5.641422 6.060493 5.462004 4.277782 23 C 6.407855 7.592260 8.189992 7.757746 6.643655 24 C 6.517465 7.594283 7.959659 7.360598 6.286518 25 C 7.820769 8.806679 9.051012 8.393178 7.398452 26 C 8.937051 9.957532 10.296016 9.709516 8.708153 27 C 10.161828 11.118423 11.365222 10.735932 9.791809 28 C 10.402953 11.258899 11.334115 10.610902 9.747321 29 C 9.468054 10.261417 10.221456 9.425537 8.602031 30 C 8.144004 8.995797 9.024497 8.245397 7.352390 31 C 11.762115 12.569394 12.582944 11.841177 11.030539 32 H 4.994005 5.232322 5.484344 5.383683 5.082660 33 H 4.294107 5.439473 6.345967 6.230626 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891404 2.682006 37 H 7.263314 8.452350 9.129290 8.769133 7.671558 38 H 8.978558 10.067102 10.544748 10.047108 9.003635 39 H 11.041018 12.020798 12.328423 11.742690 10.788421 40 H 9.887678 10.583950 10.403011 9.542586 8.809219 41 H 7.483443 8.268532 8.183005 7.328562 6.472434 42 H 4.064222 5.020079 5.104666 4.179107 2.923252 43 H 4.457162 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729670 3.019248 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329865 5.216438 4.264430 2.793727 29 C 6.470386 5.546248 4.968856 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596906 7.811435 9.860510 10.016240 11.359709 33 H 4.653271 5.286628 6.634089 7.234621 8.680102 34 H 3.870445 4.582418 6.217928 6.558616 7.926471 35 H 6.000601 7.046098 9.119505 8.855522 9.882830 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209232 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950941 6.187928 5.914539 4.624443 3.405366 41 H 4.472444 3.771626 4.066813 2.666870 2.148453 42 H 2.698382 3.901784 6.112923 5.920510 7.114293 43 H 2.777341 3.505474 5.240658 5.412076 6.726019 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749543 13.964538 12.959598 11.630843 33 H 9.535352 10.886252 11.441270 10.746809 9.377306 34 H 8.927076 10.207526 10.589838 9.768856 8.424967 35 H 11.122159 12.143730 12.059159 10.931330 9.791070 36 H 6.254356 7.325166 7.312272 6.219063 4.920526 37 H 2.886673 4.220066 5.268319 5.306644 4.317282 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320601 9.469720 9.576156 8.553788 7.267136 43 H 7.738693 8.987934 9.342325 8.528650 7.203497 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859954 4.163398 0.000000 34 H 11.975928 5.211653 3.837776 0.000000 35 H 13.263199 6.136682 7.332024 4.263156 0.000000 36 H 8.629115 6.780610 5.430800 4.509918 5.818788 37 H 6.600100 10.702229 7.246460 6.963589 10.042279 38 H 4.577257 12.504117 9.267404 8.838244 11.399818 39 H 2.671444 14.637281 11.605953 11.018114 13.107265 40 H 2.674208 13.299232 11.374068 10.289244 11.054632 41 H 4.595268 10.878922 8.945071 7.879069 8.937682 42 H 10.898836 4.583465 3.831372 4.534613 6.143609 43 H 10.716423 5.131479 2.763152 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541644 6.332075 4.959925 4.304430 0.000000 41 H 4.109042 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088572 8.495619 10.404715 8.888842 43 H 3.319246 6.071373 7.702998 9.812194 9.057412 41 42 43 41 H 0.000000 42 H 6.523310 0.000000 43 H 6.685869 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168471 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277841105 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 4.00D-15 for 1348. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2834 2589. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1348. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 2834 2589. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 3 cycles NFock= 3 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 0.000000919 0.000000074 0.000000090 2 9 -0.000001275 -0.000001431 0.000000663 3 9 -0.000001356 -0.000000086 -0.000000577 4 8 0.000000071 -0.000000054 0.000000042 5 1 0.000000069 -0.000000357 0.000000337 6 7 -0.000000921 0.000000218 -0.000000588 7 7 -0.000001221 0.000000256 -0.000000710 8 7 -0.000000781 0.000000392 -0.000000638 9 7 0.000000393 0.000000315 0.000000050 10 7 0.000001729 0.000000446 0.000000355 11 6 -0.000001272 0.000000222 -0.000000679 12 6 -0.000000405 0.000000332 -0.000000432 13 6 -0.000000516 0.000000434 -0.000000595 14 6 -0.000000288 -0.000000043 -0.000000250 15 6 -0.000000940 -0.000000155 -0.000000129 16 6 -0.000000827 -0.000000804 0.000000288 17 6 -0.000001222 -0.000000970 0.000000347 18 6 -0.000001526 -0.000000715 0.000000397 19 6 -0.000001712 -0.000001679 -0.000000110 20 6 -0.000001396 -0.000000029 -0.000000345 21 6 -0.000000131 0.000000159 -0.000000251 22 6 0.000000284 -0.000000003 0.000000118 23 6 0.000001227 0.000000152 0.000000497 24 6 0.000000915 0.000000138 0.000000330 25 6 0.000001077 0.000000280 0.000000265 26 6 0.000001623 0.000000313 0.000000421 27 6 0.000001787 0.000000254 0.000000422 28 6 0.000001436 0.000000349 0.000000269 29 6 0.000000935 0.000000351 0.000000065 30 6 0.000000749 0.000000232 0.000000099 31 6 0.000001564 0.000000465 0.000000500 32 1 -0.000001681 0.000000140 -0.000000811 33 1 -0.000000076 0.000000359 -0.000000327 34 1 -0.000000518 -0.000000781 0.000000402 35 1 -0.000001982 -0.000001476 0.000000338 36 1 -0.000000483 0.000000154 -0.000000254 37 1 0.000001626 0.000000134 0.000000553 38 1 0.000001905 0.000000327 0.000000525 39 1 0.000002191 0.000000421 0.000000593 40 1 0.000000620 0.000000288 0.000000059 41 1 0.000000343 0.000000184 -0.000000006 42 1 -0.000000792 0.000000520 -0.000000737 43 1 -0.000000139 0.000000674 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002191 RMS 0.000000781 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 0.000000073 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 49 DE= 9.55D-12 DEPred=-4.17D-12 R=-2.29D+00 Trust test=-2.29D+00 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00290 0.00433 0.00442 0.00662 Eigenvalues --- 0.01170 0.01516 0.01559 0.01693 0.01799 Eigenvalues --- 0.01816 0.01839 0.01899 0.02040 0.02071 Eigenvalues --- 0.02075 0.02105 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02191 0.02210 0.02216 0.02276 Eigenvalues --- 0.02331 0.02416 0.02477 0.02502 0.02527 Eigenvalues --- 0.02594 0.03983 0.04387 0.04756 0.05165 Eigenvalues --- 0.05529 0.06346 0.06574 0.07105 0.07352 Eigenvalues --- 0.07651 0.08395 0.09342 0.12058 0.12730 Eigenvalues --- 0.15272 0.15724 0.15815 0.15922 0.15962 Eigenvalues --- 0.15996 0.16005 0.16006 0.16031 0.16135 Eigenvalues --- 0.16209 0.16464 0.18932 0.21103 0.22029 Eigenvalues --- 0.22571 0.22937 0.23013 0.23635 0.23696 Eigenvalues --- 0.23899 0.24211 0.24603 0.24804 0.24959 Eigenvalues --- 0.25050 0.25175 0.25681 0.25871 0.26347 Eigenvalues --- 0.27460 0.28814 0.31972 0.33481 0.34279 Eigenvalues --- 0.34362 0.34823 0.34967 0.35227 0.35334 Eigenvalues --- 0.35368 0.35399 0.35447 0.35565 0.35789 Eigenvalues --- 0.35853 0.35958 0.36272 0.37021 0.40229 Eigenvalues --- 0.40463 0.40918 0.41363 0.42002 0.42489 Eigenvalues --- 0.43291 0.44401 0.45063 0.45540 0.45716 Eigenvalues --- 0.46435 0.46657 0.47052 0.47589 0.48681 Eigenvalues --- 0.49583 0.51014 0.51690 0.52205 0.52443 Eigenvalues --- 0.53426 0.54447 0.55400 0.56663 0.57280 Eigenvalues --- 0.60084 0.66520 1.27063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.41487787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.30655483D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54073 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95751 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60837 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04968 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64821 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 -0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93265 A25 1.94391 -0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A28 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 -0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 -0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00001 0.00001 3.13474 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76747 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 -0.00000 0.00000 0.00000 0.00000 3.05452 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00001 0.00001 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00001 -0.00001 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00001 -0.00001 0.00249 D79 -3.08501 -0.00000 0.00000 -0.00009 -0.00009 -3.08510 D80 0.05690 -0.00000 0.00000 -0.00009 -0.00009 0.05681 D81 0.06756 -0.00000 0.00000 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0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.782198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197608 5.351217 7.723080 2 9 0 -0.351452 7.412350 1.488966 3 9 0 2.969366 10.153670 4.811153 4 8 0 2.744522 5.923781 5.048029 5 1 0 1.798238 5.735774 4.992927 6 7 0 5.145897 6.096548 1.610924 7 7 0 4.904093 8.155190 2.515769 8 7 0 4.750342 7.200324 3.458155 9 7 0 1.890985 7.721230 8.747831 10 7 0 -0.116469 9.160997 15.935325 11 6 0 5.139593 7.442914 1.429928 12 6 0 4.892690 5.983013 2.900732 13 6 0 4.428732 7.546275 4.818426 14 6 0 2.933038 7.315289 5.139484 15 6 0 2.023386 8.094928 4.132479 16 6 0 1.200373 7.391763 3.247531 17 6 0 0.433750 8.101248 2.335462 18 6 0 0.406866 9.497942 2.325294 19 6 0 1.252928 10.178758 3.177278 20 6 0 2.057601 9.486804 4.038905 21 6 0 2.582357 7.838042 6.474530 22 6 0 2.215829 7.116934 7.596729 23 6 0 1.756156 5.499253 9.344252 24 6 0 1.640014 6.842444 9.726899 25 6 0 1.265423 7.317471 11.067667 26 6 0 1.061330 6.429070 12.131459 27 6 0 0.705705 6.899090 13.385316 28 6 0 0.549582 8.275702 13.592400 29 6 0 0.753498 9.173313 12.535730 30 6 0 1.108391 8.692882 11.286417 31 6 0 0.182250 8.764382 14.884817 32 1 0 5.319713 7.913538 0.472833 33 1 0 4.804482 5.067733 3.467797 34 1 0 1.182476 6.309093 3.206047 35 1 0 -0.322618 9.997867 1.688767 36 1 0 2.599808 8.915537 6.602661 37 1 0 1.593554 4.616944 9.948382 38 1 0 1.182517 5.360127 11.993143 39 1 0 0.549622 6.207018 14.205450 40 1 0 0.632308 10.238568 12.699499 41 1 0 1.267748 9.378806 10.462074 42 1 0 4.684197 8.594236 4.960693 43 1 0 5.018572 6.927936 5.499756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043447 0.000000 3 F 5.669081 5.438713 0.000000 4 O 2.789775 4.946496 4.242479 0.000000 5 H 2.785878 4.439574 4.574100 0.966353 0.000000 6 N 6.826887 5.653941 5.607048 4.196444 4.772308 7 N 6.504107 5.406190 3.606367 4.006903 4.651475 8 N 5.303323 5.472747 3.704690 2.860170 3.635292 9 N 2.600210 7.603621 4.751538 4.200939 4.248523 10 N 9.344000 14.553703 11.586845 11.713157 11.624730 11 C 7.254946 5.491447 4.846728 4.597258 5.174354 12 C 5.560366 5.615791 4.974260 3.037930 3.743533 13 C 4.270036 5.826954 2.988029 2.349844 3.198103 14 C 3.327672 4.911576 2.857539 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464172 2.521244 16 C 5.018849 2.345450 3.633508 2.789474 2.479143 17 C 6.300817 1.344499 4.095221 4.176009 3.810435 18 C 7.038336 2.371536 3.629860 5.064835 4.817270 19 C 6.697902 3.616275 2.369882 4.881536 4.830534 20 C 5.540381 4.075424 1.368354 3.766341 3.879131 21 C 2.809129 5.800370 2.877279 2.392823 2.688778 22 C 1.770326 6.631965 4.189155 2.863390 2.976873 23 C 1.686711 8.355087 6.609423 4.428840 4.357952 24 C 2.559289 8.494367 6.074204 4.894457 4.864180 25 C 3.990161 9.714670 7.077529 6.353436 6.299852 26 C 4.678323 10.780791 8.432089 7.298180 7.209878 27 C 6.056617 11.954253 9.446308 8.638192 8.542783 28 C 6.761473 12.167594 9.300130 9.129928 9.053250 29 C 6.313119 11.240681 8.095694 8.401744 8.354762 30 C 5.005046 9.988040 6.893923 7.018713 6.987732 31 C 8.185465 13.474482 10.544043 10.554462 10.470596 32 H 8.299344 5.783236 5.418796 5.614549 6.129820 33 H 4.998358 5.999721 5.571266 2.733749 3.436539 34 H 4.727748 2.553131 4.533223 2.445680 1.975043 35 H 8.022208 2.593386 4.539904 6.106567 5.794906 36 H 3.757856 6.092567 2.208856 3.374674 3.653033 37 H 2.419919 9.119159 7.677195 5.200578 5.084311 38 H 4.389069 10.812142 8.817702 7.140881 7.037276 39 H 6.743099 12.805223 10.473015 9.421050 9.308690 40 H 7.148504 11.603074 8.227700 9.034591 9.001434 41 H 4.958648 9.327669 5.952211 6.590139 6.592774 42 H 4.932654 6.229566 2.322680 3.301710 4.062093 43 H 3.922633 6.719989 3.883140 2.526596 3.471121 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010587 6.935831 6.035557 0.000000 10 N 15.565083 14.363223 13.535504 7.600188 0.000000 11 C 1.358491 1.319791 2.079440 8.011406 15.523677 12 C 1.319322 2.206055 1.346414 6.798544 14.321029 13 C 3.592228 2.428780 1.439948 4.680919 12.118236 14 C 4.339679 3.387385 2.478443 3.777676 11.369094 15 C 4.483507 3.303915 2.948103 4.632350 12.042536 16 C 4.463544 3.851732 3.561361 5.553269 12.878058 17 C 5.171857 4.474303 4.550282 6.586837 13.652182 18 C 5.876923 4.697267 5.042639 6.827027 13.624256 19 C 5.854324 4.226515 4.602376 6.121898 12.871630 20 C 5.189075 3.492228 3.579960 5.031799 12.097832 21 C 5.767080 4.600308 3.769001 2.378978 9.926757 22 C 6.742133 5.841309 4.853711 1.340050 8.896628 23 C 8.464720 7.974440 6.819453 2.304578 7.768998 24 C 8.872240 8.023585 7.007094 1.339337 6.856053 25 C 10.294597 9.331488 8.370368 2.436388 5.385379 26 C 11.290524 10.497991 9.456736 3.715769 4.829081 27 C 12.609350 11.719698 10.723729 4.856652 3.506385 28 C 13.016551 11.902439 11.022965 5.057336 2.591653 29 C 12.170088 10.893284 10.112854 4.213146 3.509165 30 C 10.800814 9.571872 8.762033 2.828600 4.830296 31 C 14.420520 13.253689 12.404933 6.455272 1.161939 32 H 2.151026 2.098743 3.121699 8.959284 16.437667 33 H 2.150117 3.232440 2.133300 6.588495 14.014629 34 H 4.277651 4.211293 3.686125 5.762594 13.109352 35 H 6.717961 5.603383 6.057384 7.740381 14.272605 36 H 6.272695 4.752951 4.177878 2.555496 9.723016 37 H 9.182679 8.872576 7.665652 3.341613 7.708183 38 H 11.137378 10.558557 9.431952 4.075387 5.628035 39 H 13.407463 12.625587 11.581756 5.820455 3.487425 40 H 12.668280 11.238193 10.563691 4.851488 3.491761 41 H 10.205690 8.824058 8.119675 2.464672 5.649777 42 H 4.203875 2.493746 2.050606 4.786083 11.992087 43 H 3.978748 3.228535 2.077084 4.578330 11.842985 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318099 3.259940 1.547105 0.000000 15 C 4.176080 3.769653 2.560709 1.565044 0.000000 16 C 4.338635 3.967122 3.593590 2.566606 1.398186 17 C 4.837185 4.968762 4.736348 3.837540 2.399219 18 C 5.236748 5.727868 5.118605 4.366370 2.801340 19 C 5.064014 5.561351 4.439490 3.856486 2.418339 20 C 4.525806 4.648625 3.161577 2.587111 1.395438 21 C 5.669533 4.642285 2.497382 1.476007 2.421496 22 C 6.832576 5.523020 3.577743 2.567447 3.604793 23 C 8.823944 7.182675 5.640573 4.728965 5.828510 24 C 9.024818 7.610196 5.689063 4.789558 5.745714 25 C 10.388020 9.035302 7.007988 6.158271 7.019672 26 C 11.497082 10.004230 8.128223 7.292214 8.227048 27 C 12.762697 11.326807 9.363301 8.551490 9.422384 28 C 13.026415 11.765661 9.620941 8.834877 9.575745 29 C 12.065279 10.961027 8.701229 7.931400 8.566806 30 C 10.722098 9.590830 7.360319 6.558345 7.236961 31 C 14.399847 13.173555 10.993118 10.229283 10.929352 32 H 1.081648 3.131129 4.451169 5.275581 4.928659 33 H 3.147490 1.080315 2.847552 3.368730 4.164156 34 H 4.483182 3.737008 3.829956 2.795545 2.180507 35 H 6.035771 6.692335 6.195191 5.450043 3.885439 36 H 5.947797 5.249884 2.898851 2.193792 2.665982 37 H 9.650107 7.900621 6.552532 5.674573 6.790130 38 H 11.470744 9.839985 8.172743 7.338911 8.365180 39 H 13.631187 12.112352 10.244869 9.439316 10.353789 40 H 12.455302 11.501150 9.152737 8.425719 8.940030 41 H 10.015913 9.046850 6.723151 5.946533 6.502546 42 H 3.741555 3.332476 1.087991 2.175828 2.831106 43 H 4.104065 2.768331 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788375 2.386578 1.380293 0.000000 20 C 2.397980 2.731003 2.379393 1.367004 0.000000 21 C 3.538724 4.670939 4.970331 4.256549 2.987650 22 C 4.474618 5.641419 6.060492 5.462004 4.277783 23 C 6.407847 7.592251 8.189986 7.757744 6.643654 24 C 6.517457 7.594274 7.959653 7.360595 6.286517 25 C 7.820760 8.806668 9.051004 8.393174 7.398449 26 C 8.937018 9.957489 10.295978 9.709492 8.708141 27 C 10.161797 11.118382 11.365185 10.735908 9.791797 28 C 10.402942 11.258886 11.334104 10.610895 9.747316 29 C 9.468065 10.261434 10.221475 9.425550 8.602035 30 C 8.144020 8.995819 9.024521 8.245414 7.352397 31 C 11.762104 12.569380 12.582932 11.841170 11.030533 32 H 4.994013 5.232328 5.484343 5.383677 5.082658 33 H 4.294093 5.439457 6.345950 6.230610 5.234472 34 H 1.083613 2.128457 3.397949 3.870413 3.399609 35 H 3.397208 2.141838 1.089604 2.175024 3.383752 36 H 3.941725 4.854262 4.841906 3.891409 2.682010 37 H 7.263307 8.452341 9.129285 8.769131 7.671558 38 H 8.978507 10.067035 10.544688 10.047072 9.003618 39 H 11.040973 12.020738 12.328369 11.742655 10.788403 40 H 9.887704 10.583989 10.403051 9.542612 8.809228 41 H 7.483482 8.268586 8.183061 7.328601 6.472451 42 H 4.064221 5.020077 5.104662 4.179101 2.923247 43 H 4.457163 5.692979 6.160355 5.490157 4.177229 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793132 2.425290 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552821 1.470928 0.000000 26 C 6.024912 4.729673 3.019249 2.507521 1.400915 27 C 7.222355 5.986291 4.403770 3.776263 2.420707 28 C 7.415375 6.329866 5.216441 4.264431 2.793727 29 C 6.470380 5.546245 4.968860 3.756114 2.421038 30 C 5.104662 4.162190 3.793530 2.477668 1.401523 31 C 8.794972 7.743756 6.620885 5.694123 4.223441 32 H 6.596908 7.811439 9.860517 10.016245 11.359713 33 H 4.653268 5.286627 6.634096 7.234626 8.680108 34 H 3.870444 4.582413 6.217918 6.558606 7.926460 35 H 6.000604 7.046098 9.119500 8.855517 9.882822 36 H 1.085226 2.090594 4.460838 3.870372 4.926529 37 H 4.839510 3.488188 1.081611 2.236977 2.941652 38 H 6.209243 4.845881 2.713861 2.746349 2.166697 39 H 8.158393 6.876001 5.058449 4.652972 3.404579 40 H 6.950931 6.187924 5.914543 4.624443 3.405366 41 H 4.472432 3.771620 4.066817 2.666869 2.148453 42 H 2.698382 3.901787 6.112931 5.920518 7.114301 43 H 2.777341 3.505479 5.240672 5.412088 6.726031 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409624 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500442 13.749560 13.964540 12.959585 11.630830 33 H 9.535380 10.886277 11.441278 10.746798 9.377292 34 H 8.927040 10.207493 10.589827 9.768867 8.424981 35 H 11.122115 12.143686 12.059148 10.931355 9.791100 36 H 6.254362 7.325169 7.312269 6.219053 4.920516 37 H 2.886674 4.220069 5.268326 5.306652 4.317290 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147694 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409963 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320637 9.469751 9.576162 8.553766 7.267111 43 H 7.738741 8.987976 9.342336 8.528628 7.203471 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859961 4.163398 0.000000 34 H 11.975916 5.211663 3.837761 0.000000 35 H 13.263186 6.136678 7.332006 4.263157 0.000000 36 H 8.629111 6.780610 5.430796 4.509918 5.818794 37 H 6.600107 10.702235 7.246465 6.963579 10.042275 38 H 4.577256 12.504153 9.267451 8.838189 11.399747 39 H 2.671445 14.637308 11.605990 11.018066 13.107200 40 H 2.674208 13.299207 11.374044 10.289270 11.054684 41 H 4.595268 10.878895 8.945040 7.879107 8.937752 42 H 10.898840 4.583462 3.831374 4.534612 6.143604 43 H 10.716432 5.131477 2.763159 4.512172 7.244061 36 37 38 39 40 36 H 0.000000 37 H 5.539342 0.000000 38 H 6.611124 2.214118 0.000000 39 H 8.327170 4.662699 2.451955 0.000000 40 H 6.541629 6.332084 4.959925 4.304431 0.000000 41 H 4.109023 4.800558 4.301305 4.958711 2.479727 42 H 2.672820 7.088580 8.495680 10.404761 8.888799 43 H 3.319243 6.071384 7.703078 9.812255 9.057367 41 42 43 41 H 0.000000 42 H 6.523255 0.000000 43 H 6.685808 1.782961 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584987 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277895694 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000081 -0.000047 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2615 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3399 2696. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000847 0.000000279 0.000000535 2 9 -0.000001284 -0.000001487 0.000000531 3 9 -0.000001318 -0.000000128 -0.000000586 4 8 0.000000215 0.000000053 0.000000018 5 1 -0.000000041 -0.000000332 0.000000329 6 7 -0.000000621 0.000000284 -0.000000663 7 7 -0.000001310 0.000000205 -0.000000872 8 7 -0.000000543 0.000000177 -0.000000576 9 7 0.000000498 -0.000000025 -0.000000076 10 7 0.000001786 0.000000431 0.000000315 11 6 -0.000001388 0.000000309 -0.000000802 12 6 -0.000000696 0.000000478 -0.000000283 13 6 -0.000000667 0.000000319 -0.000000291 14 6 -0.000000496 0.000000197 -0.000000155 15 6 -0.000000479 -0.000000938 0.000000426 16 6 -0.000000925 -0.000000615 0.000000075 17 6 -0.000001294 -0.000001132 0.000000427 18 6 -0.000001710 -0.000001521 -0.000000010 19 6 -0.000001766 -0.000000061 -0.000000079 20 6 -0.000001095 -0.000000365 0.000000010 21 6 -0.000000236 -0.000000093 -0.000000302 22 6 0.000000299 0.000000217 0.000000135 23 6 0.000001241 0.000000235 0.000000076 24 6 0.000000795 0.000000211 0.000000484 25 6 0.000001152 0.000000352 0.000000169 26 6 0.000001683 0.000000382 0.000000238 27 6 0.000001792 0.000000679 0.000000543 28 6 0.000001509 0.000000224 0.000000142 29 6 0.000000811 0.000000209 0.000000361 30 6 0.000000776 -0.000000038 0.000000009 31 6 0.000001501 0.000000434 0.000000412 32 1 -0.000001651 0.000000126 -0.000000875 33 1 -0.000000104 0.000000367 -0.000000294 34 1 -0.000000589 -0.000000784 0.000000430 35 1 -0.000002151 -0.000001370 0.000000288 36 1 -0.000000492 0.000000089 -0.000000265 37 1 0.000001666 0.000000231 0.000000498 38 1 0.000001956 0.000000311 0.000000489 39 1 0.000002222 0.000000434 0.000000585 40 1 0.000000595 0.000000244 0.000000044 41 1 0.000000306 0.000000196 -0.000000039 42 1 -0.000000690 0.000000560 -0.000000769 43 1 -0.000000104 0.000000651 -0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002222 RMS 0.000000788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000091 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 50 DE= 2.73D-11 DEPred=-1.78D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 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 --- 0.00073 0.00279 0.00433 0.00472 0.00676 Eigenvalues --- 0.01168 0.01512 0.01553 0.01688 0.01794 Eigenvalues --- 0.01823 0.01842 0.01939 0.02044 0.02070 Eigenvalues --- 0.02075 0.02094 0.02138 0.02144 0.02176 Eigenvalues --- 0.02183 0.02188 0.02210 0.02217 0.02265 Eigenvalues --- 0.02321 0.02416 0.02476 0.02500 0.02530 Eigenvalues --- 0.02611 0.04002 0.04385 0.04755 0.05167 Eigenvalues --- 0.05526 0.06353 0.06581 0.07077 0.07342 Eigenvalues --- 0.07633 0.08393 0.09382 0.11832 0.12703 Eigenvalues --- 0.15153 0.15718 0.15824 0.15928 0.15961 Eigenvalues --- 0.15991 0.16004 0.16005 0.16033 0.16154 Eigenvalues --- 0.16238 0.16483 0.18855 0.21145 0.22025 Eigenvalues --- 0.22571 0.22916 0.23015 0.23666 0.23718 Eigenvalues --- 0.23902 0.24260 0.24613 0.24795 0.24976 Eigenvalues --- 0.25057 0.25169 0.25670 0.25874 0.26348 Eigenvalues --- 0.27532 0.28845 0.32054 0.33497 0.34331 Eigenvalues --- 0.34402 0.34857 0.34966 0.35240 0.35334 Eigenvalues --- 0.35367 0.35392 0.35447 0.35563 0.35823 Eigenvalues --- 0.35849 0.35957 0.36383 0.37202 0.40310 Eigenvalues --- 0.40499 0.40950 0.41315 0.42051 0.42487 Eigenvalues --- 0.43218 0.44292 0.44995 0.45615 0.45904 Eigenvalues --- 0.46431 0.46637 0.46950 0.47327 0.48858 Eigenvalues --- 0.49509 0.51023 0.51637 0.52388 0.52462 Eigenvalues --- 0.53552 0.54383 0.55326 0.56541 0.57088 Eigenvalues --- 0.60079 0.66599 1.27018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-7.63834745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41574 0.58426 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 -0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 -0.00000 0.00000 -0.00000 3.18742 R3 2.54073 0.00000 0.00000 -0.00000 0.00000 2.54074 R4 2.58581 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 -0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 -0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 -0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 -0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 -0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92360 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95751 -0.00000 -0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 -0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 -0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 0.00000 -0.00000 0.00000 -0.00000 2.63993 R28 2.60837 0.00000 0.00000 -0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 -0.00000 0.00000 2.58326 R31 2.61416 -0.00000 -0.00000 0.00000 0.00000 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0.07656 D59 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 -0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 -0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 -0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 0.00000 -0.04026 D68 3.03535 -0.00000 -0.00000 -0.00000 -0.00000 3.03535 D69 3.05452 -0.00000 -0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 -0.00000 -0.00000 -0.00000 -0.04451 D71 0.08478 0.00000 -0.00000 0.00000 -0.00000 0.08478 D72 -3.11467 0.00000 -0.00000 0.00000 -0.00000 -3.11467 D73 -3.06895 0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 0.00000 -0.00000 0.00000 -0.00000 0.01479 D75 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D76 3.13654 0.00000 -0.00000 -0.00000 -0.00000 3.13654 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.582563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197592 5.351218 7.723076 2 9 0 -0.351450 7.412379 1.488963 3 9 0 2.969387 10.153667 4.811156 4 8 0 2.744511 5.923781 5.048025 5 1 0 1.798225 5.735781 4.992923 6 7 0 5.145898 6.096533 1.610926 7 7 0 4.904093 8.155175 2.515769 8 7 0 4.750343 7.200310 3.458157 9 7 0 1.890983 7.721231 8.747830 10 7 0 -0.116467 9.160993 15.935326 11 6 0 5.139593 7.442898 1.429929 12 6 0 4.892691 5.982999 2.900735 13 6 0 4.428733 7.546261 4.818427 14 6 0 2.933037 7.315287 5.139483 15 6 0 2.023391 8.094933 4.132479 16 6 0 1.200373 7.391777 3.247529 17 6 0 0.433754 8.101270 2.335462 18 6 0 0.406878 9.497964 2.325300 19 6 0 1.252944 10.178772 3.177285 20 6 0 2.057615 9.486810 4.038908 21 6 0 2.582356 7.838041 6.474529 22 6 0 2.215823 7.116935 7.596726 23 6 0 1.756142 5.499254 9.344248 24 6 0 1.640009 6.842446 9.726897 25 6 0 1.265421 7.317472 11.067665 26 6 0 1.061385 6.429074 12.131471 27 6 0 0.705761 6.899093 13.385329 28 6 0 0.549581 8.275701 13.592400 29 6 0 0.753441 9.173308 12.535716 30 6 0 1.108333 8.692878 11.286402 31 6 0 0.182251 8.764380 14.884818 32 1 0 5.319713 7.913521 0.472833 33 1 0 4.804482 5.067720 3.467801 34 1 0 1.182468 6.309107 3.206042 35 1 0 -0.322606 9.997895 1.688778 36 1 0 2.599814 8.915536 6.602660 37 1 0 1.593531 4.616946 9.948377 38 1 0 1.182621 5.360135 11.993165 39 1 0 0.549724 6.207023 14.205474 40 1 0 0.632207 10.238560 12.699475 41 1 0 1.267647 9.378800 10.462048 42 1 0 4.684207 8.594220 4.960698 43 1 0 5.018567 6.927916 5.499758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043448 0.000000 3 F 5.669080 5.438712 0.000000 4 O 2.789775 4.946496 4.242478 0.000000 5 H 2.785878 4.439574 4.574099 0.966353 0.000000 6 N 6.826886 5.653952 5.607050 4.196445 4.772312 7 N 6.504104 5.406183 3.606364 4.006898 4.651470 8 N 5.303321 5.472750 3.704690 2.860170 3.635293 9 N 2.600210 7.603620 4.751537 4.200939 4.248522 10 N 9.343999 14.553703 11.586848 11.713158 11.624728 11 C 7.254943 5.491446 4.846727 4.597255 5.174352 12 C 5.560366 5.615803 4.974262 3.037933 3.743539 13 C 4.270034 5.826956 2.988028 2.349843 3.198103 14 C 3.327672 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018849 2.345450 3.633507 2.789473 2.479143 17 C 6.300816 1.344499 4.095220 4.176009 3.810435 18 C 7.038334 2.371536 3.629860 5.064834 4.817269 19 C 6.697899 3.616275 2.369882 4.881535 4.830532 20 C 5.540379 4.075424 1.368354 3.766340 3.879130 21 C 2.809129 5.800368 2.877278 2.392823 2.688776 22 C 1.770325 6.631964 4.189154 2.863391 2.976872 23 C 1.686711 8.355088 6.609421 4.428841 4.357952 24 C 2.559289 8.494368 6.074203 4.894457 4.864180 25 C 3.990160 9.714670 7.077529 6.353436 6.299851 26 C 4.678321 10.780815 8.432086 7.298181 7.209886 27 C 6.056615 11.954274 9.446306 8.638193 8.542790 28 C 6.761472 12.167595 9.300132 9.129928 9.053248 29 C 6.313117 11.240659 8.095700 8.401744 8.354753 30 C 5.005045 9.988016 6.893928 7.018713 6.987722 31 C 8.185464 13.474482 10.544046 10.554462 10.470595 32 H 8.299341 5.783231 5.418795 5.614545 6.129816 33 H 4.998361 5.999739 5.571269 2.733758 3.436551 34 H 4.727750 2.553131 4.533223 2.445680 1.975044 35 H 8.022204 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092564 2.208855 3.374674 3.653032 37 H 2.419920 9.119160 7.677194 5.200579 5.084311 38 H 4.389067 10.812185 8.817695 7.140880 7.037291 39 H 6.743097 12.805259 10.473012 9.421050 9.308702 40 H 7.148503 11.603036 8.227709 9.034591 9.001420 41 H 4.958647 9.327623 5.952220 6.590139 6.592756 42 H 4.932651 6.229569 2.322681 3.301710 4.062094 43 H 3.922629 6.719990 3.883141 2.526594 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010587 6.935828 6.035556 0.000000 10 N 15.565083 14.363224 13.535504 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523677 12 C 1.319322 2.206055 1.346414 6.798545 14.321029 13 C 3.592228 2.428781 1.439948 4.680918 12.118236 14 C 4.339680 3.387381 2.478443 3.777676 11.369096 15 C 4.483512 3.303910 2.948105 4.632348 12.042536 16 C 4.463552 3.851726 3.561364 5.553268 12.878058 17 C 5.171868 4.474298 4.550286 6.586835 13.652181 18 C 5.876936 4.697266 5.042645 6.827022 13.624252 19 C 5.854336 4.226516 4.602382 6.121893 12.871626 20 C 5.189082 3.492226 3.579963 5.031796 12.097832 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742134 5.841307 4.853710 1.340050 8.896628 23 C 8.464718 7.974436 6.819450 2.304578 7.768996 24 C 8.872239 8.023582 7.007093 1.339337 6.856053 25 C 10.294596 9.331485 8.370366 2.436388 5.385379 26 C 11.290513 10.497978 9.456722 3.715768 4.829082 27 C 12.609341 11.719687 10.723718 4.856651 3.506385 28 C 13.016551 11.902438 11.022964 5.057337 2.591653 29 C 12.170097 10.893293 10.112865 4.213148 3.509165 30 C 10.800823 9.571882 8.762044 2.828602 4.830296 31 C 14.420520 13.253689 12.404933 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588498 14.014628 34 H 4.277658 4.211287 3.686127 5.762594 13.109353 35 H 6.717978 5.603385 6.057392 7.740374 14.272597 36 H 6.272697 4.752949 4.177879 2.555496 9.723018 37 H 9.182678 8.872573 7.665650 3.341613 7.708179 38 H 11.137357 10.558534 9.431927 4.075384 5.628036 39 H 13.407448 12.625570 11.581738 5.820454 3.487425 40 H 12.668295 11.238210 10.563710 4.851491 3.491761 41 H 10.205708 8.824078 8.119697 2.464676 5.649777 42 H 4.203875 2.493749 2.050607 4.786082 11.992087 43 H 3.978746 3.228538 2.077084 4.578329 11.842985 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318097 3.259943 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338633 3.967132 3.593591 2.566606 1.398186 17 C 4.837186 4.968774 4.736350 3.837540 2.399219 18 C 5.236753 5.727881 5.118608 4.366370 2.801340 19 C 5.064021 5.561362 4.439493 3.856485 2.418340 20 C 4.525808 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832575 5.523022 3.577742 2.567447 3.604792 23 C 8.823941 7.182674 5.640570 4.728965 5.828509 24 C 9.024816 7.610195 5.689061 4.789558 5.745713 25 C 10.388018 9.035301 7.007986 6.158271 7.019671 26 C 11.497070 10.004218 8.128207 7.292212 8.227054 27 C 12.762687 11.326796 9.363287 8.551488 9.422389 28 C 13.026414 11.765661 9.620940 8.834877 9.575745 29 C 12.065287 10.961037 8.701241 7.931403 8.566800 30 C 10.722107 9.590840 7.360332 6.558347 7.236953 31 C 14.399847 13.173555 10.993118 10.229284 10.929353 32 H 1.081648 3.131129 4.451170 5.275578 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483179 3.737019 3.829957 2.795546 2.180507 35 H 6.035780 6.692350 6.195195 5.450042 3.885440 36 H 5.947797 5.249886 2.898852 2.193792 2.665980 37 H 9.650105 7.900621 6.552530 5.674573 6.790129 38 H 11.470723 9.839962 8.172714 7.338906 8.365190 39 H 13.631171 12.112335 10.244848 9.439313 10.353798 40 H 12.455317 11.501166 9.152759 8.425724 8.940020 41 H 10.015930 9.046870 6.723178 5.946538 6.502531 42 H 3.741557 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768327 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788376 2.386578 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538723 4.670937 4.970327 4.256545 2.987647 22 C 4.474617 5.641417 6.060488 5.462000 4.277781 23 C 6.407848 7.592251 8.189983 7.757740 6.643652 24 C 6.517458 7.594273 7.959650 7.360591 6.286515 25 C 7.820760 8.806667 9.051000 8.393170 7.398447 26 C 8.937032 9.957507 10.295992 9.709499 8.708145 27 C 10.161809 11.118398 11.365197 10.735914 9.791801 28 C 10.402942 11.258884 11.334100 10.610891 9.747315 29 C 9.468053 10.261415 10.221453 9.425534 8.602028 30 C 8.144005 8.995798 9.024497 8.245397 7.352389 31 C 11.762104 12.569379 12.582928 11.841166 11.030532 32 H 4.994008 5.232325 5.484346 5.383682 5.082658 33 H 4.294109 5.439474 6.345967 6.230624 5.234482 34 H 1.083613 2.128457 3.397949 3.870414 3.399609 35 H 3.397207 2.141838 1.089605 2.175024 3.383751 36 H 3.941723 4.854258 4.841901 3.891403 2.682006 37 H 7.263307 8.452341 9.129282 8.769127 7.671556 38 H 8.978532 10.067067 10.544715 10.047087 9.003625 39 H 11.040994 12.020765 12.328391 11.742668 10.788410 40 H 9.887682 10.583957 10.403017 9.542588 8.809218 41 H 7.483453 8.268546 8.183018 7.328570 6.472437 42 H 4.064224 5.020080 5.104667 4.179106 2.923251 43 H 4.457163 5.692981 6.160358 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425290 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470383 5.546247 4.968858 3.756113 2.421038 30 C 5.104666 4.162191 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620883 5.694123 4.223441 32 H 6.596906 7.811436 9.860513 10.016243 11.359711 33 H 4.653272 5.286631 6.634096 7.234627 8.680108 34 H 3.870443 4.582413 6.217920 6.558608 7.926462 35 H 6.000599 7.046092 9.119495 8.855511 9.882815 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839510 3.488187 1.081611 2.236977 2.941650 38 H 6.209237 4.845877 2.713861 2.746347 2.166696 39 H 8.158390 6.875999 5.058448 4.652971 3.404579 40 H 6.950937 6.187926 5.914541 4.624443 3.405366 41 H 4.472439 3.771623 4.066815 2.666870 2.148453 42 H 2.698382 3.901787 6.112928 5.920516 7.114298 43 H 2.777342 3.505478 5.240667 5.412085 6.726028 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716361 32 H 12.500431 13.749551 13.964539 12.959593 11.630838 33 H 9.535368 10.886267 11.441277 10.746808 9.377303 34 H 8.927056 10.207507 10.589828 9.768855 8.424967 35 H 11.122129 12.143699 12.059141 10.931326 9.791069 36 H 6.254359 7.325167 7.312271 6.219059 4.920521 37 H 2.886674 4.220068 5.268322 5.306648 4.317286 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320618 9.469736 9.576161 8.553781 7.267127 43 H 7.738717 8.987956 9.342334 8.528645 7.203490 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859960 4.163398 0.000000 34 H 11.975917 5.211657 3.837779 0.000000 35 H 13.263178 6.136685 7.332025 4.263156 0.000000 36 H 8.629113 6.780609 5.430800 4.509917 5.818787 37 H 6.600104 10.702232 7.246466 6.963581 10.042269 38 H 4.577257 12.504134 9.267428 8.838217 11.399777 39 H 2.671445 14.637293 11.605973 11.018089 13.107225 40 H 2.674208 13.299221 11.374061 10.289249 11.054638 41 H 4.595268 10.878911 8.945061 7.879079 8.937698 42 H 10.898840 4.583465 3.831372 4.534615 6.143610 43 H 10.716431 5.131479 2.763152 4.512173 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611116 2.214122 0.000000 39 H 8.327166 4.662698 2.451956 0.000000 40 H 6.541638 6.332079 4.959925 4.304430 0.000000 41 H 4.109034 4.800554 4.301304 4.958711 2.479728 42 H 2.672822 7.088578 8.495646 10.404737 8.888826 43 H 3.319246 6.071381 7.703035 9.812224 9.057397 41 42 43 41 H 0.000000 42 H 6.523289 0.000000 43 H 6.685848 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168468 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278384275 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000047 0.000028 -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 3.77D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2142 1848. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2439 2005. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000850 0.000000137 0.000000396 2 9 -0.000001297 -0.000001481 0.000000606 3 9 -0.000001225 0.000000048 -0.000000448 4 8 0.000000027 -0.000000052 0.000000080 5 1 0.000000113 -0.000000354 0.000000314 6 7 -0.000000836 0.000000255 -0.000000547 7 7 -0.000001244 0.000000280 -0.000000732 8 7 -0.000000733 0.000000365 -0.000000577 9 7 0.000000400 0.000000055 0.000000099 10 7 0.000001737 0.000000443 0.000000350 11 6 -0.000001302 0.000000176 -0.000000715 12 6 -0.000000500 0.000000321 -0.000000480 13 6 -0.000000477 0.000000439 -0.000000534 14 6 -0.000000402 -0.000000001 -0.000000113 15 6 -0.000000779 -0.000000513 0.000000015 16 6 -0.000000808 -0.000000751 0.000000273 17 6 -0.000001293 -0.000001128 0.000000374 18 6 -0.000001824 -0.000001327 0.000000073 19 6 -0.000001699 -0.000000207 -0.000000117 20 6 -0.000001246 -0.000000653 -0.000000168 21 6 -0.000000209 0.000000049 -0.000000030 22 6 0.000000331 0.000000126 -0.000000004 23 6 0.000001250 0.000000199 0.000000277 24 6 0.000000939 0.000000245 0.000000116 25 6 0.000001106 0.000000229 0.000000251 26 6 0.000001629 0.000000326 0.000000411 27 6 0.000001792 0.000000392 0.000000438 28 6 0.000001426 0.000000347 0.000000323 29 6 0.000000899 0.000000273 0.000000161 30 6 0.000000741 0.000000235 0.000000122 31 6 0.000001606 0.000000392 0.000000301 32 1 -0.000001676 0.000000149 -0.000000813 33 1 -0.000000079 0.000000366 -0.000000328 34 1 -0.000000523 -0.000000757 0.000000399 35 1 -0.000002017 -0.000001389 0.000000285 36 1 -0.000000475 0.000000055 -0.000000287 37 1 0.000001661 0.000000269 0.000000477 38 1 0.000001917 0.000000368 0.000000526 39 1 0.000002207 0.000000439 0.000000560 40 1 0.000000617 0.000000260 0.000000040 41 1 0.000000326 0.000000169 0.000000005 42 1 -0.000000784 0.000000511 -0.000000750 43 1 -0.000000148 0.000000694 -0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002207 RMS 0.000000776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000042 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 51 DE= -2.77D-11 DEPred=-2.58D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 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 --- 0.00076 0.00275 0.00435 0.00444 0.00657 Eigenvalues --- 0.01161 0.01515 0.01559 0.01694 0.01799 Eigenvalues --- 0.01829 0.01835 0.01893 0.02039 0.02071 Eigenvalues --- 0.02075 0.02111 0.02138 0.02143 0.02178 Eigenvalues --- 0.02183 0.02191 0.02210 0.02217 0.02271 Eigenvalues --- 0.02326 0.02417 0.02478 0.02501 0.02530 Eigenvalues --- 0.02599 0.03985 0.04367 0.04760 0.05162 Eigenvalues --- 0.05525 0.06346 0.06574 0.07102 0.07342 Eigenvalues --- 0.07656 0.08397 0.09373 0.12077 0.12713 Eigenvalues --- 0.15226 0.15722 0.15813 0.15934 0.15961 Eigenvalues --- 0.15996 0.16005 0.16005 0.16037 0.16155 Eigenvalues --- 0.16244 0.16465 0.18922 0.21035 0.22029 Eigenvalues --- 0.22570 0.22969 0.23022 0.23671 0.23710 Eigenvalues --- 0.23884 0.24283 0.24613 0.24798 0.24957 Eigenvalues --- 0.25053 0.25176 0.25679 0.25875 0.26382 Eigenvalues --- 0.27525 0.28857 0.32153 0.33534 0.34342 Eigenvalues --- 0.34450 0.34833 0.34969 0.35236 0.35332 Eigenvalues --- 0.35366 0.35394 0.35446 0.35565 0.35814 Eigenvalues --- 0.35841 0.35968 0.36337 0.37086 0.40280 Eigenvalues --- 0.40526 0.40809 0.41353 0.42002 0.42482 Eigenvalues --- 0.43266 0.44355 0.44919 0.45624 0.45886 Eigenvalues --- 0.46422 0.46635 0.46945 0.47351 0.48922 Eigenvalues --- 0.49409 0.51046 0.51640 0.52420 0.52443 Eigenvalues --- 0.53538 0.54444 0.55240 0.56609 0.57210 Eigenvalues --- 0.60104 0.66685 1.27049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.25805571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.88984 0.11016 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 -0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 -0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 -0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 -0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 0.00000 0.00000 -0.00000 0.00000 2.54435 R12 2.72111 0.00000 -0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 -0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 -0.00000 0.00000 -0.00000 2.04402 R17 2.04150 0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92360 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 -0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 -0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 -0.00000 -0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 -0.00000 0.00000 0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 -0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 -0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 -0.00000 0.00000 0.00000 2.58326 R31 2.61416 -0.00000 -0.00000 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3.13580 D94 -0.00415 0.00000 0.00000 -0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D96 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D97 3.13899 0.00000 0.00000 -0.00000 0.00000 3.13899 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 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D102 -0.00007 0.00000 0.00000 -0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 -0.00000 -0.00000 -0.00000 -0.00010 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 0.000004 0.000004 NO Predicted change in Energy=-1.259726D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197592 5.351219 7.723076 2 9 0 -0.351447 7.412375 1.488959 3 9 0 2.969381 10.153668 4.811157 4 8 0 2.744510 5.923781 5.048026 5 1 0 1.798225 5.735780 4.992921 6 7 0 5.145899 6.096534 1.610928 7 7 0 4.904094 8.155177 2.515771 8 7 0 4.750342 7.200312 3.458158 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116463 9.160992 15.935327 11 6 0 5.139595 7.442899 1.429931 12 6 0 4.892690 5.983000 2.900736 13 6 0 4.428732 7.546263 4.818429 14 6 0 2.933035 7.315287 5.139483 15 6 0 2.023390 8.094932 4.132478 16 6 0 1.200374 7.391775 3.247527 17 6 0 0.433756 8.101267 2.335459 18 6 0 0.406877 9.497961 2.325296 19 6 0 1.252942 10.178772 3.177283 20 6 0 2.057612 9.486809 4.038908 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215821 7.116935 7.596726 23 6 0 1.756142 5.499255 9.344248 24 6 0 1.640008 6.842446 9.726897 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061380 6.429074 12.131470 27 6 0 0.705757 6.899092 13.385328 28 6 0 0.549583 8.275700 13.592401 29 6 0 0.753448 9.173308 12.535719 30 6 0 1.108340 8.692879 11.286404 31 6 0 0.182254 8.764379 14.884819 32 1 0 5.319715 7.913522 0.472835 33 1 0 4.804481 5.067721 3.467802 34 1 0 1.182471 6.309105 3.206040 35 1 0 -0.322605 9.997891 1.688772 36 1 0 2.599811 8.915536 6.602660 37 1 0 1.593532 4.616946 9.948377 38 1 0 1.182611 5.360134 11.993162 39 1 0 0.549715 6.207022 14.205472 40 1 0 0.632219 10.238560 12.699479 41 1 0 1.267658 9.378801 10.462052 42 1 0 4.684204 8.594222 4.960699 43 1 0 5.018565 6.927918 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439573 4.574098 0.966353 0.000000 6 N 6.826885 5.653948 5.607051 4.196445 4.772311 7 N 6.504103 5.406182 3.606366 4.006899 4.651470 8 N 5.303320 5.472748 3.704691 2.860170 3.635292 9 N 2.600210 7.603623 4.751535 4.200939 4.248524 10 N 9.343998 14.553709 11.586846 11.713157 11.624731 11 C 7.254942 5.491444 4.846729 4.597256 5.174351 12 C 5.560365 5.615799 4.974263 3.037933 3.743538 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018850 2.345450 3.633507 2.789473 2.479143 17 C 6.300817 1.344499 4.095220 4.176009 3.810434 18 C 7.038335 2.371536 3.629860 5.064834 4.817268 19 C 6.697900 3.616276 2.369882 4.881537 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392823 2.688777 22 C 1.770325 6.631966 4.189152 2.863390 2.976874 23 C 1.686710 8.355091 6.609419 4.428840 4.357954 24 C 2.559289 8.494371 6.074201 4.894456 4.864182 25 C 3.990160 9.714675 7.077527 6.353436 6.299853 26 C 4.678321 10.780816 8.432084 7.298180 7.209887 27 C 6.056615 11.954277 9.446304 8.638191 8.542790 28 C 6.761472 12.167600 9.300130 9.129927 9.053250 29 C 6.313117 11.240667 8.095697 8.401744 8.354756 30 C 5.005045 9.988023 6.893925 7.018712 6.987725 31 C 8.185464 13.474488 10.544044 10.554461 10.470597 32 H 8.299340 5.783229 5.418797 5.614546 6.129816 33 H 4.998359 5.999735 5.571270 2.733756 3.436549 34 H 4.727751 2.553131 4.533223 2.445680 1.975044 35 H 8.022205 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653033 37 H 2.419919 9.119163 7.677192 5.200578 5.084312 38 H 4.389066 10.812184 8.817693 7.140879 7.037291 39 H 6.743097 12.805260 10.473010 9.421049 9.308702 40 H 7.148503 11.603047 8.227707 9.034591 9.001424 41 H 4.958648 9.327633 5.952217 6.590139 6.592761 42 H 4.932650 6.229568 2.322682 3.301710 4.062094 43 H 3.922628 6.719989 3.883141 2.526594 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935828 6.035555 0.000000 10 N 15.565082 14.363222 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798544 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387381 2.478443 3.777676 11.369095 15 C 4.483511 3.303911 2.948105 4.632349 12.042538 16 C 4.463550 3.851725 3.561362 5.553271 12.878062 17 C 5.171865 4.474298 4.550285 6.586838 13.652186 18 C 5.876934 4.697266 5.042643 6.827025 13.624257 19 C 5.854336 4.226517 4.602382 6.121894 12.871629 20 C 5.189082 3.492227 3.579963 5.031797 12.097833 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742133 5.841307 4.853710 1.340050 8.896628 23 C 8.464717 7.974435 6.819449 2.304577 7.768996 24 C 8.872238 8.023581 7.007091 1.339337 6.856053 25 C 10.294595 9.331484 8.370365 2.436388 5.385378 26 C 11.290513 10.497978 9.456722 3.715768 4.829081 27 C 12.609340 11.719686 10.723717 4.856651 3.506385 28 C 13.016550 11.902437 11.022963 5.057337 2.591653 29 C 12.170095 10.893292 10.112862 4.213148 3.509165 30 C 10.800821 9.571880 8.762042 2.828602 4.830296 31 C 14.420518 13.253688 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437667 33 H 2.150118 3.232440 2.133300 6.588496 14.014626 34 H 4.277655 4.211286 3.686125 5.762597 13.109357 35 H 6.717975 5.603383 6.057390 7.740377 14.272604 36 H 6.272697 4.752949 4.177879 2.555496 9.723018 37 H 9.182676 8.872571 7.665649 3.341613 7.708178 38 H 11.137357 10.558534 9.431928 4.075384 5.628036 39 H 13.407447 12.625570 11.581737 5.820454 3.487425 40 H 12.668293 11.238208 10.563707 4.851491 3.491761 41 H 10.205705 8.824075 8.119694 2.464676 5.649777 42 H 4.203875 2.493749 2.050607 4.786080 11.992085 43 H 3.978746 3.228537 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769659 2.560710 1.565043 0.000000 16 C 4.338632 3.967129 3.593591 2.566605 1.398186 17 C 4.837184 4.968771 4.736349 3.837540 2.399219 18 C 5.236752 5.727879 5.118608 4.366369 2.801340 19 C 5.064021 5.561362 4.439494 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523021 3.577741 2.567447 3.604792 23 C 8.823940 7.182673 5.640569 4.728964 5.828509 24 C 9.024815 7.610194 5.689059 4.789558 5.745714 25 C 10.388017 9.035299 7.007984 6.158270 7.019672 26 C 11.497070 10.004217 8.128206 7.292211 8.227054 27 C 12.762686 11.326795 9.363287 8.551488 9.422389 28 C 13.026413 11.765659 9.620938 8.834877 9.575746 29 C 12.065286 10.961034 8.701239 7.931403 8.566802 30 C 10.722105 9.590838 7.360329 6.558347 7.236955 31 C 14.399846 13.173554 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368735 4.164165 34 H 4.483178 3.737015 3.829956 2.795546 2.180507 35 H 6.035777 6.692347 6.195194 5.450042 3.885440 36 H 5.947797 5.249886 2.898852 2.193792 2.665980 37 H 9.650103 7.900619 6.552528 5.674572 6.790129 38 H 11.470723 9.839962 8.172715 7.338905 8.365189 39 H 13.631171 12.112335 10.244848 9.439312 10.353798 40 H 12.455315 11.501164 9.152756 8.425724 8.940023 41 H 10.015928 9.046868 6.723174 5.946538 6.502535 42 H 3.741557 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768327 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474618 5.641418 6.060490 5.462001 4.277781 23 C 6.407849 7.592252 8.189985 7.757741 6.643652 24 C 6.517459 7.594276 7.959652 7.360593 6.286515 25 C 7.820763 8.806670 9.051003 8.393172 7.398448 26 C 8.937033 9.957508 10.295993 9.709500 8.708145 27 C 10.161811 11.118399 11.365199 10.735916 9.791801 28 C 10.402945 11.258889 11.334104 10.610894 9.747316 29 C 9.468058 10.261422 10.221460 9.425538 8.602030 30 C 8.144010 8.995804 9.024503 8.245401 7.352391 31 C 11.762108 12.569384 12.582933 11.841169 11.030533 32 H 4.994007 5.232324 5.484345 5.383683 5.082659 33 H 4.294105 5.439470 6.345964 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891404 2.682006 37 H 7.263308 8.452342 9.129283 8.769129 7.671555 38 H 8.978531 10.067066 10.544714 10.047086 9.003624 39 H 11.040994 12.020766 12.328392 11.742669 10.788409 40 H 9.887689 10.583965 10.403025 9.542593 8.809221 41 H 7.483460 8.268555 8.183027 7.328576 6.472440 42 H 4.064223 5.020079 5.104666 4.179106 2.923252 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729671 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470383 5.546247 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596907 7.811436 9.860513 10.016242 11.359710 33 H 4.653271 5.286629 6.634094 7.234625 8.680106 34 H 3.870444 4.582415 6.217922 6.558610 7.926465 35 H 6.000600 7.046094 9.119497 8.855514 9.882819 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209237 4.845877 2.713860 2.746347 2.166696 39 H 8.158390 6.875999 5.058448 4.652971 3.404579 40 H 6.950937 6.187926 5.914541 4.624443 3.405366 41 H 4.472438 3.771623 4.066815 2.666870 2.148453 42 H 2.698382 3.901786 6.112927 5.920514 7.114297 43 H 2.777342 3.505477 5.240666 5.412083 6.726026 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500431 13.749551 13.964538 12.959592 11.630837 33 H 9.535367 10.886265 11.441275 10.746805 9.377301 34 H 8.927057 10.207509 10.589831 9.768860 8.424972 35 H 11.122131 12.143702 12.059147 10.931335 9.791078 36 H 6.254359 7.325167 7.312271 6.219059 4.920521 37 H 2.886674 4.220067 5.268322 5.306648 4.317286 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320618 9.469735 9.576159 8.553778 7.267124 43 H 7.738717 8.987955 9.342332 8.528641 7.203486 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859958 4.163398 0.000000 34 H 11.975921 5.211656 3.837774 0.000000 35 H 13.263185 6.136683 7.332021 4.263156 0.000000 36 H 8.629113 6.780609 5.430799 4.509918 5.818788 37 H 6.600103 10.702231 7.246464 6.963582 10.042272 38 H 4.577257 12.504134 9.267427 8.838216 11.399777 39 H 2.671444 14.637293 11.605972 11.018089 13.107227 40 H 2.674208 13.299220 11.374058 10.289255 11.054650 41 H 4.595268 10.878909 8.945058 7.879086 8.937709 42 H 10.898838 4.583464 3.831372 4.534614 6.143609 43 H 10.716428 5.131479 2.763153 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611116 2.214121 0.000000 39 H 8.327166 4.662698 2.451956 0.000000 40 H 6.541637 6.332079 4.959925 4.304430 0.000000 41 H 4.109033 4.800554 4.301304 4.958711 2.479728 42 H 2.672822 7.088576 8.495647 10.404737 8.888822 43 H 3.319245 6.071379 7.703037 9.812224 9.057392 41 42 43 41 H 0.000000 42 H 6.523285 0.000000 43 H 6.685842 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278870338 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.77D-15 for 2678. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1915 43. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2446 2018. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000916 0.000000027 0.000000117 2 9 -0.000001233 -0.000001381 0.000000705 3 9 -0.000001289 -0.000000031 -0.000000559 4 8 0.000000126 -0.000000059 0.000000058 5 1 0.000000036 -0.000000347 0.000000346 6 7 -0.000000862 0.000000275 -0.000000547 7 7 -0.000001251 0.000000267 -0.000000765 8 7 -0.000000733 0.000000397 -0.000000572 9 7 0.000000388 0.000000356 0.000000105 10 7 0.000001741 0.000000435 0.000000323 11 6 -0.000001301 0.000000205 -0.000000695 12 6 -0.000000465 0.000000295 -0.000000481 13 6 -0.000000530 0.000000399 -0.000000599 14 6 -0.000000270 -0.000000014 -0.000000379 15 6 -0.000000980 -0.000000281 -0.000000159 16 6 -0.000000867 -0.000000704 0.000000260 17 6 -0.000001180 -0.000000969 0.000000401 18 6 -0.000001511 -0.000000760 0.000000398 19 6 -0.000001799 -0.000001724 -0.000000200 20 6 -0.000001431 -0.000000054 -0.000000340 21 6 -0.000000095 0.000000148 -0.000000356 22 6 0.000000256 -0.000000008 0.000000171 23 6 0.000001189 0.000000191 0.000000540 24 6 0.000000903 0.000000022 0.000000339 25 6 0.000001094 0.000000263 0.000000275 26 6 0.000001648 0.000000334 0.000000402 27 6 0.000001837 0.000000208 0.000000395 28 6 0.000001448 0.000000325 0.000000236 29 6 0.000000904 0.000000380 0.000000023 30 6 0.000000737 0.000000202 0.000000075 31 6 0.000001516 0.000000515 0.000000626 32 1 -0.000001679 0.000000143 -0.000000806 33 1 -0.000000079 0.000000344 -0.000000310 34 1 -0.000000514 -0.000000762 0.000000408 35 1 -0.000001963 -0.000001478 0.000000375 36 1 -0.000000485 0.000000218 -0.000000242 37 1 0.000001631 0.000000159 0.000000540 38 1 0.000001938 0.000000336 0.000000528 39 1 0.000002211 0.000000424 0.000000618 40 1 0.000000589 0.000000302 0.000000062 41 1 0.000000314 0.000000191 -0.000000021 42 1 -0.000000780 0.000000549 -0.000000728 43 1 -0.000000125 0.000000660 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002211 RMS 0.000000784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000646 RMS 0.000000086 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 52 DE= -7.28D-12 DEPred=-1.26D-12 R= 5.78D+00 Trust test= 5.78D+00 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 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 0.00278 0.00432 0.00488 0.00660 Eigenvalues --- 0.01165 0.01510 0.01570 0.01688 0.01795 Eigenvalues --- 0.01829 0.01861 0.01922 0.02041 0.02070 Eigenvalues --- 0.02075 0.02097 0.02138 0.02143 0.02177 Eigenvalues --- 0.02183 0.02188 0.02210 0.02217 0.02267 Eigenvalues --- 0.02321 0.02414 0.02478 0.02501 0.02529 Eigenvalues --- 0.02615 0.03984 0.04392 0.04748 0.05151 Eigenvalues --- 0.05528 0.06346 0.06574 0.07035 0.07317 Eigenvalues --- 0.07656 0.08394 0.09348 0.12064 0.12712 Eigenvalues --- 0.15220 0.15717 0.15808 0.15923 0.15965 Eigenvalues --- 0.15994 0.16005 0.16008 0.16041 0.16136 Eigenvalues --- 0.16219 0.16485 0.18916 0.21102 0.22025 Eigenvalues --- 0.22574 0.22901 0.23011 0.23672 0.23691 Eigenvalues --- 0.23923 0.24214 0.24621 0.24859 0.25003 Eigenvalues --- 0.25052 0.25182 0.25716 0.25876 0.26325 Eigenvalues --- 0.27447 0.28861 0.31904 0.33508 0.34317 Eigenvalues --- 0.34361 0.34827 0.34970 0.35231 0.35331 Eigenvalues --- 0.35368 0.35398 0.35449 0.35566 0.35804 Eigenvalues --- 0.35847 0.35961 0.36340 0.37199 0.40327 Eigenvalues --- 0.40543 0.40932 0.41380 0.42066 0.42484 Eigenvalues --- 0.43342 0.44460 0.45075 0.45578 0.45706 Eigenvalues --- 0.46450 0.46666 0.47053 0.47806 0.48758 Eigenvalues --- 0.49818 0.51268 0.51685 0.52248 0.52441 Eigenvalues --- 0.53451 0.54406 0.55811 0.56505 0.57081 Eigenvalues --- 0.60080 0.66643 1.27071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.33146879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.34214949D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54073 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 -0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60837 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64821 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 -0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 -0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 -0.00000 0.00000 -0.00001 -0.00001 3.13472 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 0.00000 0.00000 -0.00001 -0.00001 -0.76748 D7 1.29820 -0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 -0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08478 0.00000 0.00000 -0.00000 -0.00000 0.08477 D72 -3.11467 0.00000 0.00000 -0.00001 -0.00001 -3.11468 D73 -3.06895 0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 0.00000 0.00000 -0.00000 -0.00000 0.01479 D75 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D76 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12867 0.00000 0.00000 0.00001 0.00001 -3.12865 D78 0.00250 0.00000 0.00000 0.00001 0.00001 0.00250 D79 -3.08505 0.00000 0.00000 0.00010 0.00010 -3.08495 D80 0.05686 0.00000 0.00000 0.00010 0.00010 0.05695 D81 0.06752 0.00000 0.00000 0.00011 0.00011 0.06762 D82 -3.07376 0.00000 0.00000 0.00010 0.00010 -3.07365 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00001 0.00001 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 0.00000 0.00000 -0.00001 -0.00001 3.13579 D94 -0.00415 -0.00000 0.00000 -0.00001 -0.00001 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000395 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.003743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197560 5.351219 7.723070 2 9 0 -0.351438 7.412426 1.488940 3 9 0 2.969411 10.153667 4.811161 4 8 0 2.744480 5.923783 5.048021 5 1 0 1.798192 5.735795 4.992916 6 7 0 5.145889 6.096506 1.610936 7 7 0 4.904106 8.155151 2.515779 8 7 0 4.750337 7.200287 3.458165 9 7 0 1.890976 7.721233 8.747830 10 7 0 -0.116455 9.160982 15.935336 11 6 0 5.139603 7.442872 1.429940 12 6 0 4.892671 5.982974 2.900743 13 6 0 4.428725 7.546241 4.818434 14 6 0 2.933024 7.315286 5.139481 15 6 0 2.023395 8.094946 4.132473 16 6 0 1.200374 7.391802 3.247516 17 6 0 0.433771 8.101305 2.335445 18 6 0 0.406913 9.498000 2.325283 19 6 0 1.252983 10.178795 3.177275 20 6 0 2.057637 9.486822 4.038905 21 6 0 2.582345 7.838042 6.474528 22 6 0 2.215806 7.116936 7.596724 23 6 0 1.756119 5.499256 9.344245 24 6 0 1.640001 6.842448 9.726896 25 6 0 1.265420 7.317472 11.067668 26 6 0 1.061493 6.429080 12.131498 27 6 0 0.705872 6.899095 13.385358 28 6 0 0.549587 8.275695 13.592406 29 6 0 0.753340 9.173297 12.535697 30 6 0 1.108230 8.692871 11.286381 31 6 0 0.182261 8.764371 14.884826 32 1 0 5.319735 7.913493 0.472846 33 1 0 4.804447 5.067696 3.467807 34 1 0 1.182457 6.309132 3.206028 35 1 0 -0.322557 9.997942 1.688754 36 1 0 2.599813 8.915536 6.602661 37 1 0 1.593493 4.616949 9.948372 38 1 0 1.182819 5.360148 11.993211 39 1 0 0.549921 6.207031 14.205524 40 1 0 0.632024 10.238542 12.699438 41 1 0 1.267462 9.378788 10.462008 42 1 0 4.684210 8.594197 4.960706 43 1 0 5.018547 6.927889 5.499767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043461 0.000000 3 F 5.669081 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785881 4.439578 4.574100 0.966353 0.000000 6 N 6.826879 5.653948 5.607053 4.196445 4.772313 7 N 6.504099 5.406180 3.606368 4.006899 4.651472 8 N 5.303314 5.472747 3.704693 2.860169 3.635294 9 N 2.600211 7.603635 4.751539 4.200939 4.248524 10 N 9.343997 14.553728 11.586857 11.713156 11.624729 11 C 7.254937 5.491442 4.846731 4.597255 5.174354 12 C 5.560358 5.615799 4.974265 3.037932 3.743540 13 C 4.270027 5.826954 2.988030 2.349844 3.198104 14 C 3.327671 4.911576 2.857539 1.407194 1.950415 15 C 4.522252 3.618553 2.365142 2.464172 2.521245 16 C 5.018858 2.345450 3.633508 2.789474 2.479147 17 C 6.300827 1.344499 4.095220 4.176009 3.810438 18 C 7.038346 2.371536 3.629860 5.064835 4.817272 19 C 6.697908 3.616274 2.369882 4.881535 4.830534 20 C 5.540385 4.075424 1.368354 3.766340 3.879131 21 C 2.809129 5.800372 2.877278 2.392822 2.688776 22 C 1.770326 6.631974 4.189155 2.863390 2.976873 23 C 1.686711 8.355108 6.609423 4.428840 4.357956 24 C 2.559288 8.494388 6.074205 4.894456 4.864183 25 C 3.990159 9.714693 7.077533 6.353435 6.299854 26 C 4.678320 10.780881 8.432085 7.298180 7.209905 27 C 6.056613 11.954337 9.446307 8.638192 8.542805 28 C 6.761470 12.167619 9.300139 9.129926 9.053250 29 C 6.313116 11.240642 8.095712 8.401742 8.354740 30 C 5.005044 9.987994 6.893939 7.018711 6.987707 31 C 8.185462 13.474507 10.544054 10.554461 10.470596 32 H 8.299336 5.783227 5.418799 5.614545 6.129818 33 H 4.998350 5.999735 5.571271 2.733756 3.436551 34 H 4.727758 2.553132 4.533223 2.445680 1.975048 35 H 8.022218 2.593386 4.539904 6.106567 5.794908 36 H 3.757856 6.092566 2.208856 3.374674 3.653030 37 H 2.419921 9.119179 7.677196 5.200579 5.084315 38 H 4.389065 10.812285 8.817686 7.140878 7.037324 39 H 6.743096 12.805348 10.473010 9.421050 9.308726 40 H 7.148501 11.602990 8.227727 9.034589 9.001398 41 H 4.958647 9.327559 5.952238 6.590136 6.592726 42 H 4.932645 6.229566 2.322681 3.301710 4.062094 43 H 3.922617 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010584 6.935827 6.035552 0.000000 10 N 15.565080 14.363225 13.535501 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523677 12 C 1.319322 2.206055 1.346414 6.798541 14.321023 13 C 3.592228 2.428781 1.439948 4.680913 12.118232 14 C 4.339680 3.387381 2.478443 3.777676 11.369098 15 C 4.483511 3.303910 2.948105 4.632356 12.042548 16 C 4.463549 3.851724 3.561361 5.553279 12.878075 17 C 5.171865 4.474296 4.550283 6.586849 13.652204 18 C 5.876932 4.697263 5.042642 6.827038 13.624281 19 C 5.854333 4.226513 4.602379 6.121906 12.871652 20 C 5.189082 3.492226 3.579963 5.031805 12.097848 21 C 5.767081 4.600307 3.769001 2.378979 9.926761 22 C 6.742130 5.841305 4.853707 1.340050 8.896629 23 C 8.464710 7.974430 6.819442 2.304578 7.768993 24 C 8.872232 8.023577 7.007085 1.339337 6.856053 25 C 10.294590 9.331481 8.370359 2.436389 5.385378 26 C 11.290488 10.497955 9.456693 3.715766 4.829082 27 C 12.609319 11.719667 10.723693 4.856650 3.506386 28 C 13.016546 11.902437 11.022960 5.057338 2.591653 29 C 12.170108 10.893311 10.112880 4.213151 3.509165 30 C 10.800835 9.571900 8.762061 2.828606 4.830296 31 C 14.420515 13.253690 12.404929 6.455274 1.161939 32 H 2.151026 2.098743 3.121699 8.959281 16.437670 33 H 2.150117 3.232440 2.133300 6.588491 14.014619 34 H 4.277654 4.211283 3.686123 5.762604 13.109367 35 H 6.717972 5.603379 6.057387 7.740393 14.272633 36 H 6.272698 4.752952 4.177881 2.555496 9.723023 37 H 9.182671 8.872568 7.665643 3.341613 7.708171 38 H 11.137315 10.558491 9.431878 4.075379 5.628037 39 H 13.407415 12.625539 11.581700 5.820452 3.487426 40 H 12.668319 11.238243 10.563741 4.851495 3.491761 41 H 10.205736 8.824116 8.119735 2.464683 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992086 43 H 3.978746 3.228537 2.077084 4.578319 11.842974 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769659 2.560710 1.565044 0.000000 16 C 4.338631 3.967129 3.593590 2.566605 1.398186 17 C 4.837182 4.968771 4.736348 3.837540 2.399219 18 C 5.236750 5.727878 5.118607 4.366370 2.801340 19 C 5.064018 5.561359 4.439491 3.856485 2.418339 20 C 4.525809 4.648632 3.161578 2.587111 1.395438 21 C 5.669532 4.642287 2.497381 1.476008 2.421497 22 C 6.832573 5.523017 3.577738 2.567447 3.604797 23 C 8.823935 7.182664 5.640562 4.728964 5.828517 24 C 9.024811 7.610186 5.689052 4.789558 5.745722 25 C 10.388013 9.035292 7.007978 6.158271 7.019681 26 C 11.497048 10.004189 8.128174 7.292208 8.227076 27 C 12.762668 11.326771 9.363259 8.551486 9.422411 28 C 13.026412 11.765654 9.620935 8.834879 9.575756 29 C 12.065302 10.961048 8.701259 7.931408 8.566800 30 C 10.722122 9.590853 7.360352 6.558353 7.236950 31 C 14.399846 13.173549 10.993114 10.229286 10.929364 32 H 1.081648 3.131129 4.451169 5.275579 4.928656 33 H 3.147490 1.080315 2.847552 3.368736 4.164166 34 H 4.483175 3.737014 3.829955 2.795545 2.180506 35 H 6.035773 6.692345 6.195193 5.450043 3.885440 36 H 5.947799 5.249887 2.898854 2.193792 2.665981 37 H 9.650099 7.900612 6.552523 5.674574 6.790137 38 H 11.470684 9.839914 8.172658 7.338896 8.365220 39 H 13.631142 12.112298 10.244807 9.439308 10.353826 40 H 12.455345 11.501191 9.152794 8.425733 8.940012 41 H 10.015962 9.046901 6.723224 5.946547 6.502515 42 H 3.741556 3.332475 1.087991 2.175828 2.831106 43 H 4.104066 2.768328 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788375 2.386577 1.380292 0.000000 20 C 2.397980 2.731002 2.379393 1.367004 0.000000 21 C 3.538726 4.670941 4.970332 4.256549 2.987650 22 C 4.474625 5.641426 6.060499 5.462009 4.277786 23 C 6.407861 7.592268 8.190002 7.757754 6.643661 24 C 6.517471 7.594292 7.959670 7.360607 6.286524 25 C 7.820776 8.806688 9.051023 8.393189 7.398459 26 C 8.937073 9.957562 10.296048 9.709539 8.708167 27 C 10.161847 11.118450 11.365252 10.735955 9.791823 28 C 10.402958 11.258907 11.334127 10.610914 9.747329 29 C 9.468045 10.261405 10.221448 9.425536 8.602033 30 C 8.143993 8.995782 9.024486 8.245394 7.352391 31 C 11.762121 12.569402 12.582957 11.841190 11.030548 32 H 4.994006 5.232322 5.484342 5.383679 5.082659 33 H 4.294105 5.439471 6.345964 6.230622 5.234481 34 H 1.083613 2.128457 3.397949 3.870413 3.399609 35 H 3.397208 2.141838 1.089604 2.175024 3.383752 36 H 3.941724 4.854260 4.841904 3.891406 2.682008 37 H 7.263320 8.452357 9.129299 8.769141 7.671564 38 H 8.978592 10.067148 10.544794 10.047140 9.003652 39 H 11.041047 12.020838 12.328465 11.742721 10.788438 40 H 9.887658 10.583923 10.402988 9.542575 8.809216 41 H 7.483415 8.268496 8.182973 7.328544 6.472426 42 H 4.064221 5.020077 5.104663 4.179103 2.923249 43 H 4.457163 5.692980 6.160356 5.490158 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425290 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806477 3.604289 2.552819 1.470927 0.000000 26 C 6.024905 4.729669 3.019248 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415378 6.329866 5.216436 4.264430 2.793727 29 C 6.470389 5.546249 4.968854 3.756113 2.421037 30 C 5.104672 4.162194 3.793525 2.477668 1.401523 31 C 8.794976 7.743757 6.620880 5.694123 4.223440 32 H 6.596907 7.811435 9.860508 10.016239 11.359708 33 H 4.653270 5.286625 6.634084 7.234616 8.680097 34 H 3.870445 4.582420 6.217933 6.558620 7.926476 35 H 6.000604 7.046105 9.119518 8.855535 9.882844 36 H 1.085227 2.090594 4.460838 3.870373 4.926531 37 H 4.839510 3.488188 1.081611 2.236975 2.941646 38 H 6.209227 4.845871 2.713862 2.746345 2.166696 39 H 8.158385 6.875997 5.058448 4.652970 3.404579 40 H 6.950947 6.187930 5.914537 4.624443 3.405366 41 H 4.472450 3.771628 4.066811 2.666870 2.148453 42 H 2.698381 3.901783 6.112920 5.920507 7.114291 43 H 2.777340 3.505470 5.240652 5.412069 6.726013 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409624 1.400828 0.000000 29 C 2.790890 2.428203 1.401370 0.000000 30 C 2.416849 2.790202 2.409121 1.384755 0.000000 31 C 3.715838 2.449862 1.429715 2.451889 3.716361 32 H 12.500412 13.749535 13.964539 12.959608 11.630853 33 H 9.535335 10.886237 11.441267 10.746816 9.377314 34 H 8.927096 10.207544 10.589841 9.768844 8.424953 35 H 11.122198 12.143767 12.059174 10.931320 9.791057 36 H 6.254354 7.325164 7.312274 6.219069 4.920532 37 H 2.886673 4.220064 5.268315 5.306639 4.317278 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410050 3.874597 40 H 3.875436 3.409963 2.157998 1.084563 2.147697 41 H 3.395644 3.874305 3.395813 2.146331 1.084172 42 H 8.320581 9.469705 9.576157 8.553805 7.267155 43 H 7.738666 8.987911 9.342322 8.528667 7.203516 31 32 33 34 35 31 C 0.000000 32 H 15.323929 0.000000 33 H 12.859951 4.163398 0.000000 34 H 11.975931 5.211653 3.837774 0.000000 35 H 13.263214 6.136678 7.332020 4.263156 0.000000 36 H 8.629118 6.780612 5.430801 4.509917 5.818791 37 H 6.600096 10.702228 7.246455 6.963594 10.042291 38 H 4.577258 12.504098 9.267375 8.838278 11.399874 39 H 2.671445 14.637267 11.605931 11.018141 13.107317 40 H 2.674208 13.299250 11.374083 10.289221 11.054604 41 H 4.595268 10.878941 8.945089 7.879039 8.937644 42 H 10.898838 4.583464 3.831373 4.534611 6.143605 43 H 10.716420 5.131479 2.763154 4.512171 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539342 0.000000 38 H 6.611104 2.214129 0.000000 39 H 8.327160 4.662697 2.451958 0.000000 40 H 6.541654 6.332069 4.959926 4.304431 0.000000 41 H 4.109054 4.800544 4.301304 4.958712 2.479728 42 H 2.672823 7.088571 8.495584 10.404690 8.888872 43 H 3.319245 6.071368 7.702950 9.812158 9.057443 41 42 43 41 H 0.000000 42 H 6.523348 0.000000 43 H 6.685909 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584988 0.0554101 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5275189507 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000089 0.000052 -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 3.55D-15 for 2862. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2024 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1343. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 3340 2671. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000832 0.000000310 0.000000498 2 9 -0.000001332 -0.000001543 0.000000517 3 9 -0.000001378 -0.000000126 -0.000000564 4 8 0.000000120 0.000000082 -0.000000028 5 1 0.000000008 -0.000000373 0.000000315 6 7 -0.000000842 0.000000209 -0.000000723 7 7 -0.000001233 0.000000221 -0.000000737 8 7 -0.000000681 0.000000219 -0.000000680 9 7 0.000000492 -0.000000057 -0.000000159 10 7 0.000001753 0.000000446 0.000000362 11 6 -0.000001293 0.000000261 -0.000000747 12 6 -0.000000486 0.000000498 -0.000000242 13 6 -0.000000647 0.000000390 -0.000000391 14 6 -0.000000477 0.000000116 0.000000038 15 6 -0.000000513 -0.000000769 0.000000363 16 6 -0.000000839 -0.000000745 0.000000174 17 6 -0.000001326 -0.000001103 0.000000334 18 6 -0.000001797 -0.000001496 -0.000000007 19 6 -0.000001705 0.000000049 -0.000000025 20 6 -0.000001023 -0.000000449 -0.000000006 21 6 -0.000000275 -0.000000010 -0.000000122 22 6 0.000000319 0.000000179 0.000000073 23 6 0.000001325 0.000000197 0.000000040 24 6 0.000000850 0.000000327 0.000000390 25 6 0.000001112 0.000000349 0.000000164 26 6 0.000001638 0.000000369 0.000000316 27 6 0.000001705 0.000000719 0.000000574 28 6 0.000001463 0.000000281 0.000000256 29 6 0.000000868 0.000000156 0.000000418 30 6 0.000000774 0.000000067 0.000000081 31 6 0.000001624 0.000000334 0.000000150 32 1 -0.000001667 0.000000135 -0.000000865 33 1 -0.000000083 0.000000385 -0.000000325 34 1 -0.000000575 -0.000000807 0.000000418 35 1 -0.000002122 -0.000001363 0.000000266 36 1 -0.000000484 0.000000007 -0.000000268 37 1 0.000001662 0.000000197 0.000000504 38 1 0.000001896 0.000000297 0.000000516 39 1 0.000002204 0.000000436 0.000000534 40 1 0.000000639 0.000000222 0.000000030 41 1 0.000000349 0.000000185 -0.000000005 42 1 -0.000000731 0.000000514 -0.000000776 43 1 -0.000000126 0.000000685 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000559 RMS 0.000000092 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 53 DE= 2.27D-12 DEPred=-2.00D-11 R=-1.13D-01 Trust test=-1.13D-01 RLast= 2.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 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 --- 0.00090 0.00284 0.00421 0.00437 0.00652 Eigenvalues --- 0.01157 0.01515 0.01558 0.01691 0.01796 Eigenvalues --- 0.01802 0.01832 0.01895 0.02039 0.02071 Eigenvalues --- 0.02075 0.02104 0.02138 0.02143 0.02177 Eigenvalues --- 0.02183 0.02192 0.02211 0.02217 0.02285 Eigenvalues --- 0.02333 0.02418 0.02479 0.02499 0.02529 Eigenvalues --- 0.02604 0.03978 0.04364 0.04755 0.05161 Eigenvalues --- 0.05526 0.06324 0.06568 0.07098 0.07318 Eigenvalues --- 0.07632 0.08396 0.09348 0.12061 0.12710 Eigenvalues --- 0.15170 0.15704 0.15807 0.15927 0.15959 Eigenvalues --- 0.15995 0.16005 0.16008 0.16024 0.16141 Eigenvalues --- 0.16217 0.16466 0.18867 0.20992 0.22029 Eigenvalues --- 0.22580 0.22967 0.23024 0.23636 0.23697 Eigenvalues --- 0.23896 0.24253 0.24624 0.24783 0.24935 Eigenvalues --- 0.25051 0.25211 0.25704 0.25877 0.26374 Eigenvalues --- 0.27531 0.28853 0.32107 0.33510 0.34333 Eigenvalues --- 0.34363 0.34846 0.34968 0.35243 0.35330 Eigenvalues --- 0.35366 0.35391 0.35445 0.35567 0.35808 Eigenvalues --- 0.35844 0.35959 0.36229 0.37067 0.40245 Eigenvalues --- 0.40476 0.40775 0.41363 0.42110 0.42485 Eigenvalues --- 0.43270 0.44373 0.44930 0.45645 0.45760 Eigenvalues --- 0.46398 0.46665 0.46977 0.47493 0.48897 Eigenvalues --- 0.49506 0.51003 0.51648 0.52286 0.52443 Eigenvalues --- 0.53651 0.54533 0.55732 0.56482 0.57152 Eigenvalues --- 0.60060 0.66571 1.27046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-7.08064031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41384 0.58616 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 -0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 -0.00000 0.00000 -0.00000 3.18742 R3 2.54073 0.00000 0.00000 -0.00000 0.00000 2.54073 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 -0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 -0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 0.00000 -0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 0.00000 2.49404 R11 2.54435 -0.00000 -0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 -0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 -0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 -0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 -0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 -0.00000 -0.00000 -0.00000 2.92360 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 -0.00000 -0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 -0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 -0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 0.00000 -0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 0.00000 0.00000 -0.00000 0.00000 2.63993 R28 2.60837 0.00000 0.00000 -0.00000 0.00000 2.60837 R29 2.05905 0.00000 0.00000 -0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 -0.00000 0.00000 2.58326 R31 2.61416 -0.00000 -0.00000 0.00000 0.00000 2.61416 R32 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 -0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 -0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 -0.00000 0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 -0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 -0.00000 0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 R42 2.64821 -0.00000 -0.00000 -0.00000 -0.00000 2.64821 R43 2.70177 -0.00000 -0.00000 0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 -0.00000 0.00000 -0.00000 2.04953 R46 2.04879 0.00000 -0.00000 0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 -0.00000 -0.00000 -0.00000 -0.00000 1.78713 A4 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0.00000 -0.00000 0.00000 3.13654 D77 -3.12865 -0.00000 -0.00001 -0.00000 -0.00001 -3.12866 D78 0.00250 -0.00000 -0.00000 -0.00000 -0.00000 0.00250 D79 -3.08495 -0.00000 -0.00006 -0.00000 -0.00006 -3.08501 D80 0.05695 -0.00000 -0.00006 -0.00000 -0.00006 0.05690 D81 0.06762 -0.00000 -0.00006 -0.00000 -0.00006 0.06756 D82 -3.07365 -0.00000 -0.00006 -0.00000 -0.00006 -3.07372 D83 -3.13882 0.00000 -0.00000 0.00000 -0.00000 -3.13882 D84 0.00778 -0.00000 -0.00001 -0.00000 -0.00001 0.00778 D85 0.00246 0.00000 -0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 -0.00001 -0.00000 -0.00001 -3.13413 D87 3.13911 0.00000 0.00000 -0.00000 0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D93 3.13579 -0.00000 0.00001 0.00000 0.00001 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 -0.00000 -0.00000 -0.00000 3.14124 D97 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 -0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D104 3.14079 0.00000 -0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 -0.00000 0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.511729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197583 5.351218 7.723073 2 9 0 -0.351451 7.412399 1.488963 3 9 0 2.969401 10.153667 4.811158 4 8 0 2.744503 5.923781 5.048023 5 1 0 1.798216 5.735786 4.992921 6 7 0 5.145895 6.096522 1.610927 7 7 0 4.904095 8.155165 2.515769 8 7 0 4.750343 7.200301 3.458157 9 7 0 1.890984 7.721231 8.747829 10 7 0 -0.116469 9.160991 15.935326 11 6 0 5.139593 7.442887 1.429929 12 6 0 4.892687 5.982989 2.900736 13 6 0 4.428734 7.546253 4.818428 14 6 0 2.933036 7.315286 5.139482 15 6 0 2.023395 8.094938 4.132479 16 6 0 1.200373 7.391787 3.247528 17 6 0 0.433757 8.101284 2.335463 18 6 0 0.406887 9.497979 2.325303 19 6 0 1.252957 10.178782 3.177288 20 6 0 2.057625 9.486815 4.038910 21 6 0 2.582357 7.838041 6.474528 22 6 0 2.215820 7.116935 7.596725 23 6 0 1.756135 5.499255 9.344246 24 6 0 1.640007 6.842446 9.726896 25 6 0 1.265420 7.317472 11.067665 26 6 0 1.061423 6.429077 12.131480 27 6 0 0.705799 6.899095 13.385338 28 6 0 0.549580 8.275700 13.592399 29 6 0 0.753402 9.173304 12.535707 30 6 0 1.108295 8.692876 11.286392 31 6 0 0.182249 8.764378 14.884818 32 1 0 5.319714 7.913509 0.472833 33 1 0 4.804476 5.067710 3.467802 34 1 0 1.182463 6.309117 3.206041 35 1 0 -0.322595 9.997914 1.688782 36 1 0 2.599820 8.915535 6.602661 37 1 0 1.593517 4.616947 9.948374 38 1 0 1.182693 5.360140 11.993181 39 1 0 0.549792 6.207027 14.205490 40 1 0 0.632137 10.238554 12.699458 41 1 0 1.267579 9.378796 10.462031 42 1 0 4.684213 8.594210 4.960699 43 1 0 5.018564 6.927904 5.499758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043449 0.000000 3 F 5.669080 5.438712 0.000000 4 O 2.789775 4.946496 4.242478 0.000000 5 H 2.785879 4.439574 4.574099 0.966353 0.000000 6 N 6.826884 5.653956 5.607051 4.196444 4.772312 7 N 6.504102 5.406182 3.606364 4.006896 4.651469 8 N 5.303320 5.472752 3.704691 2.860169 3.635293 9 N 2.600210 7.603619 4.751538 4.200940 4.248522 10 N 9.343998 14.553700 11.586851 11.713158 11.624727 11 C 7.254941 5.491447 4.846728 4.597253 5.174350 12 C 5.560365 5.615808 4.974263 3.037933 3.743540 13 C 4.270033 5.826957 2.988028 2.349843 3.198103 14 C 3.327672 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521243 16 C 5.018850 2.345450 3.633507 2.789473 2.479144 17 C 6.300817 1.344499 4.095220 4.176009 3.810435 18 C 7.038334 2.371536 3.629860 5.064834 4.817269 19 C 6.697899 3.616275 2.369882 4.881535 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879130 21 C 2.809129 5.800368 2.877278 2.392823 2.688776 22 C 1.770326 6.631964 4.189154 2.863391 2.976872 23 C 1.686711 8.355089 6.609422 4.428841 4.357952 24 C 2.559288 8.494368 6.074204 4.894457 4.864180 25 C 3.990160 9.714670 7.077530 6.353436 6.299851 26 C 4.678321 10.780830 8.432085 7.298181 7.209892 27 C 6.056615 11.954287 9.446306 8.638193 8.542794 28 C 6.761471 12.167592 9.300134 9.129928 9.053247 29 C 6.313117 11.240642 8.095704 8.401744 8.354747 30 C 5.005044 9.987998 6.893932 7.018712 6.987715 31 C 8.185463 13.474479 10.544049 10.554462 10.470594 32 H 8.299339 5.783230 5.418795 5.614542 6.129814 33 H 4.998360 5.999746 5.571271 2.733759 3.436554 34 H 4.727750 2.553131 4.533223 2.445680 1.975045 35 H 8.022204 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092563 2.208856 3.374674 3.653031 37 H 2.419920 9.119160 7.677194 5.200580 5.084311 38 H 4.389066 10.812213 8.817692 7.140880 7.037302 39 H 6.743097 12.805281 10.473011 9.421051 9.308709 40 H 7.148502 11.603008 8.227715 9.034590 9.001410 41 H 4.958647 9.327590 5.952226 6.590138 6.592744 42 H 4.932650 6.229570 2.322681 3.301710 4.062094 43 H 3.922627 6.719991 3.883141 2.526594 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010587 6.935828 6.035556 0.000000 10 N 15.565084 14.363226 13.535505 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523679 12 C 1.319322 2.206055 1.346414 6.798545 14.321029 13 C 3.592228 2.428781 1.439948 4.680918 12.118237 14 C 4.339681 3.387380 2.478443 3.777676 11.369096 15 C 4.483514 3.303909 2.948106 4.632348 12.042536 16 C 4.463555 3.851724 3.561365 5.553268 12.878057 17 C 5.171872 4.474297 4.550288 6.586835 13.652179 18 C 5.876941 4.697266 5.042647 6.827021 13.624250 19 C 5.854340 4.226516 4.602384 6.121892 12.871626 20 C 5.189084 3.492226 3.579964 5.031796 12.097833 21 C 5.767082 4.600305 3.769001 2.378979 9.926759 22 C 6.742133 5.841306 4.853710 1.340050 8.896628 23 C 8.464716 7.974435 6.819449 2.304578 7.768995 24 C 8.872238 8.023581 7.007092 1.339337 6.856053 25 C 10.294595 9.331485 8.370366 2.436388 5.385379 26 C 11.290506 10.497971 9.456714 3.715767 4.829082 27 C 12.609335 11.719681 10.723711 4.856651 3.506385 28 C 13.016551 11.902440 11.022965 5.057337 2.591653 29 C 12.170102 10.893301 10.112872 4.213149 3.509165 30 C 10.800829 9.571889 8.762052 2.828603 4.830296 31 C 14.420520 13.253691 12.404934 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437670 33 H 2.150118 3.232440 2.133300 6.588497 14.014628 34 H 4.277660 4.211285 3.686128 5.762594 13.109352 35 H 6.717983 5.603385 6.057394 7.740372 14.272594 36 H 6.272698 4.752950 4.177880 2.555496 9.723020 37 H 9.182677 8.872572 7.665650 3.341613 7.708176 38 H 11.137344 10.558520 9.431912 4.075382 5.628036 39 H 13.407438 12.625561 11.581727 5.820453 3.487426 40 H 12.668306 11.238223 10.563723 4.851492 3.491761 41 H 10.205719 8.824092 8.119713 2.464679 5.649777 42 H 4.203875 2.493750 2.050607 4.786082 11.992090 43 H 3.978746 3.228538 2.077084 4.578329 11.842986 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517258 0.000000 14 C 4.318097 3.259943 1.547105 0.000000 15 C 4.176080 3.769663 2.560710 1.565043 0.000000 16 C 4.338633 3.967135 3.593592 2.566606 1.398186 17 C 4.837187 4.968779 4.736350 3.837540 2.399219 18 C 5.236756 5.727886 5.118609 4.366370 2.801340 19 C 5.064023 5.561366 4.439494 3.856485 2.418340 20 C 4.525809 4.648635 3.161579 2.587110 1.395438 21 C 5.669531 4.642288 2.497382 1.476007 2.421494 22 C 6.832574 5.523022 3.577742 2.567448 3.604791 23 C 8.823940 7.182673 5.640569 4.728965 5.828509 24 C 9.024815 7.610194 5.689060 4.789558 5.745713 25 C 10.388017 9.035300 7.007986 6.158271 7.019671 26 C 11.497063 10.004210 8.128197 7.292210 8.227059 27 C 12.762681 11.326790 9.363280 8.551488 9.422393 28 C 13.026415 11.765661 9.620941 8.834878 9.575745 29 C 12.065294 10.961043 8.701250 7.931405 8.566796 30 C 10.722113 9.590847 7.360342 6.558349 7.236948 31 C 14.399848 13.173556 10.993119 10.229285 10.929353 32 H 1.081648 3.131129 4.451170 5.275577 4.928656 33 H 3.147490 1.080315 2.847551 3.368738 4.164170 34 H 4.483179 3.737022 3.829958 2.795546 2.180507 35 H 6.035783 6.692356 6.195196 5.450042 3.885440 36 H 5.947797 5.249887 2.898853 2.193792 2.665979 37 H 9.650103 7.900620 6.552529 5.674574 6.790129 38 H 11.470710 9.839947 8.172696 7.338902 8.365198 39 H 13.631162 12.112324 10.244836 9.439311 10.353805 40 H 12.455328 11.501178 9.152774 8.425727 8.940013 41 H 10.015943 9.046883 6.723197 5.946541 6.502521 42 H 3.741557 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768326 1.092916 2.151578 3.493202 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788375 2.386578 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538722 4.670936 4.970326 4.256544 2.987647 22 C 4.474617 5.641416 6.060487 5.462000 4.277780 23 C 6.407848 7.592251 8.189983 7.757740 6.643653 24 C 6.517458 7.594273 7.959649 7.360591 6.286515 25 C 7.820760 8.806666 9.050999 8.393170 7.398448 26 C 8.937041 9.957519 10.296003 9.709507 8.708149 27 C 10.161817 11.118408 11.365206 10.735921 9.791805 28 C 10.402941 11.258883 11.334099 10.610891 9.747315 29 C 9.468043 10.261402 10.221440 9.425526 8.602025 30 C 8.143994 8.995783 9.024483 8.245388 7.352385 31 C 11.762104 12.569377 12.582927 11.841166 11.030533 32 H 4.994007 5.232325 5.484347 5.383684 5.082659 33 H 4.294114 5.439480 6.345973 6.230629 5.234485 34 H 1.083613 2.128457 3.397949 3.870414 3.399609 35 H 3.397207 2.141838 1.089605 2.175024 3.383751 36 H 3.941722 4.854256 4.841899 3.891402 2.682005 37 H 7.263307 8.452341 9.129281 8.769127 7.671556 38 H 8.978549 10.067090 10.544736 10.047100 9.003631 39 H 11.041007 12.020783 12.328408 11.742680 10.788416 40 H 9.887667 10.583935 10.402994 9.542574 8.809212 41 H 7.483433 8.268519 8.182991 7.328552 6.472428 42 H 4.064224 5.020081 5.104667 4.179107 2.923251 43 H 4.457164 5.692981 6.160358 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806477 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415377 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546247 4.968857 3.756113 2.421038 30 C 5.104668 4.162192 3.793527 2.477668 1.401523 31 C 8.794975 7.743757 6.620882 5.694123 4.223441 32 H 6.596906 7.811436 9.860512 10.016242 11.359711 33 H 4.653273 5.286631 6.634094 7.234625 8.680107 34 H 3.870442 4.582413 6.217921 6.558608 7.926462 35 H 6.000597 7.046090 9.119495 8.855510 9.882814 36 H 1.085227 2.090594 4.460837 3.870373 4.926529 37 H 4.839510 3.488188 1.081611 2.236976 2.941648 38 H 6.209234 4.845875 2.713862 2.746346 2.166696 39 H 8.158388 6.875999 5.058448 4.652971 3.404579 40 H 6.950940 6.187927 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698383 3.901787 6.112927 5.920515 7.114298 43 H 2.777342 3.505478 5.240665 5.412083 6.726027 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716361 32 H 12.500425 13.749546 13.964540 12.959599 11.630844 33 H 9.535359 10.886259 11.441276 10.746813 9.377309 34 H 8.927066 10.207515 10.589827 9.768845 8.424956 35 H 11.122142 12.143710 12.059138 10.931309 9.791052 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220067 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320607 9.469727 9.576163 8.553793 7.267140 43 H 7.738703 8.987944 9.342334 8.528658 7.203504 31 32 33 34 35 31 C 0.000000 32 H 15.323930 0.000000 33 H 12.859960 4.163398 0.000000 34 H 11.975916 5.211655 3.837785 0.000000 35 H 13.263176 6.136687 7.332031 4.263156 0.000000 36 H 8.629115 6.780610 5.430801 4.509916 5.818785 37 H 6.600101 10.702231 7.246465 6.963581 10.042268 38 H 4.577257 12.504122 9.267411 8.838235 11.399802 39 H 2.671445 14.637285 11.605961 11.018103 13.107245 40 H 2.674208 13.299232 11.374072 10.289233 11.054611 41 H 4.595268 10.878922 8.945073 7.879059 8.937666 42 H 10.898842 4.583465 3.831372 4.534615 6.143610 43 H 10.716432 5.131480 2.763150 4.512173 7.244065 36 37 38 39 40 36 H 0.000000 37 H 5.539342 0.000000 38 H 6.611112 2.214125 0.000000 39 H 8.327163 4.662698 2.451957 0.000000 40 H 6.541643 6.332076 4.959926 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088577 8.495626 10.404723 8.888846 43 H 3.319246 6.071380 7.703008 9.812205 9.057418 41 42 43 41 H 0.000000 42 H 6.523314 0.000000 43 H 6.685874 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168467 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278002851 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000054 -0.000031 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 2683. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 2142 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2506 1725. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000861 0.000000153 0.000000346 2 9 -0.000001301 -0.000001490 0.000000602 3 9 -0.000001290 0.000000001 -0.000000489 4 8 -0.000000002 -0.000000061 0.000000075 5 1 0.000000139 -0.000000354 0.000000311 6 7 -0.000000841 0.000000204 -0.000000531 7 7 -0.000001242 0.000000291 -0.000000714 8 7 -0.000000725 0.000000325 -0.000000599 9 7 0.000000422 0.000000014 0.000000033 10 7 0.000001731 0.000000449 0.000000376 11 6 -0.000001297 0.000000217 -0.000000719 12 6 -0.000000515 0.000000336 -0.000000456 13 6 -0.000000455 0.000000439 -0.000000535 14 6 -0.000000419 -0.000000010 0.000000000 15 6 -0.000000770 -0.000000425 0.000000005 16 6 -0.000000816 -0.000000775 0.000000268 17 6 -0.000001327 -0.000001179 0.000000349 18 6 -0.000001838 -0.000001350 0.000000050 19 6 -0.000001624 -0.000000156 -0.000000033 20 6 -0.000001200 -0.000000630 -0.000000148 21 6 -0.000000232 0.000000040 0.000000043 22 6 0.000000352 0.000000185 -0.000000064 23 6 0.000001242 0.000000180 0.000000285 24 6 0.000000939 0.000000324 0.000000119 25 6 0.000001105 0.000000230 0.000000255 26 6 0.000001635 0.000000326 0.000000437 27 6 0.000001794 0.000000444 0.000000462 28 6 0.000001420 0.000000375 0.000000339 29 6 0.000000883 0.000000230 0.000000190 30 6 0.000000715 0.000000267 0.000000156 31 6 0.000001639 0.000000352 0.000000196 32 1 -0.000001674 0.000000152 -0.000000821 33 1 -0.000000074 0.000000386 -0.000000347 34 1 -0.000000517 -0.000000770 0.000000395 35 1 -0.000002034 -0.000001370 0.000000257 36 1 -0.000000471 0.000000006 -0.000000295 37 1 0.000001660 0.000000234 0.000000505 38 1 0.000001925 0.000000350 0.000000523 39 1 0.000002218 0.000000436 0.000000549 40 1 0.000000616 0.000000240 0.000000027 41 1 0.000000323 0.000000164 0.000000002 42 1 -0.000000793 0.000000505 -0.000000753 43 1 -0.000000161 0.000000714 -0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002218 RMS 0.000000777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000051 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 54 DE= -3.32D-11 DEPred=-2.51D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 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 --- 0.00073 0.00271 0.00433 0.00457 0.00669 Eigenvalues --- 0.01170 0.01517 0.01554 0.01687 0.01798 Eigenvalues --- 0.01831 0.01836 0.01922 0.02043 0.02071 Eigenvalues --- 0.02075 0.02096 0.02138 0.02143 0.02177 Eigenvalues --- 0.02183 0.02191 0.02210 0.02216 0.02294 Eigenvalues --- 0.02325 0.02413 0.02473 0.02500 0.02529 Eigenvalues --- 0.02612 0.03962 0.04364 0.04744 0.05174 Eigenvalues --- 0.05523 0.06364 0.06568 0.07044 0.07252 Eigenvalues --- 0.07688 0.08391 0.09370 0.11861 0.12690 Eigenvalues --- 0.15118 0.15699 0.15815 0.15937 0.15955 Eigenvalues --- 0.15988 0.16005 0.16007 0.16019 0.16153 Eigenvalues --- 0.16243 0.16453 0.18814 0.21054 0.22024 Eigenvalues --- 0.22581 0.22930 0.23027 0.23682 0.23722 Eigenvalues --- 0.23867 0.24256 0.24636 0.24782 0.24944 Eigenvalues --- 0.25055 0.25186 0.25710 0.25879 0.26333 Eigenvalues --- 0.27534 0.28856 0.32192 0.33556 0.34299 Eigenvalues --- 0.34424 0.34857 0.34971 0.35243 0.35336 Eigenvalues --- 0.35368 0.35389 0.35445 0.35562 0.35816 Eigenvalues --- 0.35838 0.35958 0.36292 0.37155 0.40287 Eigenvalues --- 0.40519 0.40643 0.41416 0.42008 0.42482 Eigenvalues --- 0.43143 0.44147 0.44910 0.45633 0.45797 Eigenvalues --- 0.46433 0.46652 0.47003 0.47347 0.48985 Eigenvalues --- 0.49384 0.51116 0.51653 0.52431 0.52492 Eigenvalues --- 0.53690 0.54408 0.55378 0.56312 0.57102 Eigenvalues --- 0.60125 0.66782 1.26953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.00924280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.79224 0.20776 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54073 0.00000 -0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 -0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 -0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 -0.00000 0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 -0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 0.00000 2.54435 R12 2.72111 -0.00000 -0.00000 0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 -0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 0.00000 -0.00000 0.00000 0.00000 2.04402 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92360 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 -0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 -0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 0.00000 2.78925 R23 2.64219 0.00000 -0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 -0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 -0.00000 0.00000 -0.00000 2.04773 R27 2.63993 0.00000 -0.00000 -0.00000 -0.00000 2.63993 R28 2.60837 0.00000 -0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 -0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 -0.00000 0.00000 0.00000 2.58326 R31 2.61416 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.666689D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197574 5.351220 7.723072 2 9 0 -0.351434 7.412402 1.488938 3 9 0 2.969391 10.153668 4.811162 4 8 0 2.744490 5.923783 5.048023 5 1 0 1.798203 5.735789 4.992917 6 7 0 5.145895 6.096519 1.610936 7 7 0 4.904101 8.155163 2.515778 8 7 0 4.750338 7.200299 3.458165 9 7 0 1.890975 7.721233 8.747830 10 7 0 -0.116451 9.160986 15.935335 11 6 0 5.139601 7.442884 1.429939 12 6 0 4.892680 5.982986 2.900743 13 6 0 4.428725 7.546252 4.818434 14 6 0 2.933025 7.315287 5.139482 15 6 0 2.023391 8.094940 4.132473 16 6 0 1.200376 7.391789 3.247516 17 6 0 0.433768 8.101287 2.335444 18 6 0 0.406899 9.497981 2.325283 19 6 0 1.252962 10.178785 3.177276 20 6 0 2.057622 9.486816 4.038905 21 6 0 2.582344 7.838043 6.474528 22 6 0 2.215809 7.116937 7.596725 23 6 0 1.756130 5.499256 9.344246 24 6 0 1.640003 6.842448 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061441 6.429077 12.131485 27 6 0 0.705821 6.899093 13.385345 28 6 0 0.549589 8.275697 13.592405 29 6 0 0.753393 9.173302 12.535709 30 6 0 1.108282 8.692875 11.286393 31 6 0 0.182263 8.764374 14.884825 32 1 0 5.319729 7.913506 0.472844 33 1 0 4.804461 5.067708 3.467809 34 1 0 1.182466 6.309119 3.206028 35 1 0 -0.322576 9.997917 1.688754 36 1 0 2.599805 8.915537 6.602659 37 1 0 1.593514 4.616948 9.948375 38 1 0 1.182722 5.360141 11.993188 39 1 0 0.549828 6.207026 14.205500 40 1 0 0.632118 10.238550 12.699460 41 1 0 1.267553 9.378794 10.462030 42 1 0 4.684204 8.594209 4.960705 43 1 0 5.018551 6.927903 5.499767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043461 0.000000 3 F 5.669077 5.438712 0.000000 4 O 2.789773 4.946495 4.242477 0.000000 5 H 2.785882 4.439577 4.574098 0.966353 0.000000 6 N 6.826879 5.653942 5.607056 4.196445 4.772312 7 N 6.504099 5.406176 3.606371 4.006899 4.651472 8 N 5.303314 5.472744 3.704695 2.860170 3.635294 9 N 2.600210 7.603636 4.751534 4.200939 4.248525 10 N 9.343997 14.553733 11.586849 11.713156 11.624731 11 C 7.254937 5.491437 4.846734 4.597255 5.174353 12 C 5.560358 5.615795 4.974266 3.037933 3.743539 13 C 4.270027 5.826953 2.988031 2.349843 3.198103 14 C 3.327670 4.911575 2.857538 1.407194 1.950415 15 C 4.522250 3.618553 2.365142 2.464171 2.521243 16 C 5.018858 2.345450 3.633508 2.789473 2.479145 17 C 6.300827 1.344499 4.095220 4.176008 3.810437 18 C 7.038343 2.371536 3.629860 5.064834 4.817270 19 C 6.697906 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368355 3.766340 3.879130 21 C 2.809128 5.800373 2.877275 2.392822 2.688776 22 C 1.770325 6.631975 4.189151 2.863390 2.976874 23 C 1.686710 8.355107 6.609419 4.428839 4.357956 24 C 2.559288 8.494388 6.074200 4.894456 4.864184 25 C 3.990160 9.714694 7.077527 6.353435 6.299855 26 C 4.678320 10.780861 8.432081 7.298179 7.209897 27 C 6.056614 11.954320 9.446303 8.638191 8.542799 28 C 6.761471 12.167622 9.300132 9.129926 9.053251 29 C 6.313117 11.240666 8.095703 8.401743 8.354749 30 C 5.005044 9.988018 6.893930 7.018712 6.987717 31 C 8.185463 13.474511 10.544047 10.554461 10.470598 32 H 8.299336 5.783221 5.418802 5.614545 6.129817 33 H 4.998351 5.999731 5.571272 2.733756 3.436550 34 H 4.727759 2.553131 4.533223 2.445680 1.975048 35 H 8.022216 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092567 2.208852 3.374674 3.653031 37 H 2.419920 9.119180 7.677191 5.200578 5.084315 38 H 4.389065 10.812247 8.817687 7.140878 7.037309 39 H 6.743096 12.805318 10.473007 9.421049 9.308716 40 H 7.148502 11.603029 8.227715 9.034590 9.001412 41 H 4.958647 9.327604 5.952226 6.590138 6.592744 42 H 4.932645 6.229566 2.322684 3.301710 4.062094 43 H 3.922618 6.719987 3.883143 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010584 6.935826 6.035552 0.000000 10 N 15.565078 14.363221 13.535498 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798540 14.321021 13 C 3.592228 2.428781 1.439948 4.680913 12.118229 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632354 12.042546 16 C 4.463546 3.851721 3.561359 5.553280 12.878076 17 C 5.171861 4.474293 4.550281 6.586849 13.652206 18 C 5.876931 4.697263 5.042641 6.827036 13.624279 19 C 5.854336 4.226516 4.602382 6.121903 12.871646 20 C 5.189083 3.492228 3.579964 5.031802 12.097843 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742130 5.841305 4.853707 1.340050 8.896628 23 C 8.464710 7.974430 6.819442 2.304578 7.768994 24 C 8.872232 8.023577 7.007086 1.339337 6.856052 25 C 10.294590 9.331481 8.370360 2.436389 5.385378 26 C 11.290497 10.497963 9.456704 3.715766 4.829081 27 C 12.609326 11.719674 10.723701 4.856650 3.506385 28 C 13.016545 11.902435 11.022958 5.057337 2.591653 29 C 12.170100 10.893301 10.112870 4.213150 3.509165 30 C 10.800827 9.571889 8.762050 2.828604 4.830296 31 C 14.420514 13.253687 12.404927 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588491 14.014618 34 H 4.277649 4.211280 3.686121 5.762605 13.109370 35 H 6.717971 5.603379 6.057387 7.740391 14.272631 36 H 6.272698 4.752951 4.177880 2.555496 9.723020 37 H 9.182670 8.872566 7.665642 3.341613 7.708174 38 H 11.137332 10.558509 9.431898 4.075381 5.628036 39 H 13.407427 12.625551 11.581714 5.820453 3.487425 40 H 12.668305 11.238225 10.563723 4.851493 3.491760 41 H 10.205720 8.824096 8.119715 2.464680 5.649777 42 H 4.203875 2.493749 2.050607 4.786076 11.992082 43 H 3.978746 3.228537 2.077084 4.578320 11.842972 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769658 2.560709 1.565043 0.000000 16 C 4.338628 3.967126 3.593589 2.566605 1.398186 17 C 4.837179 4.968768 4.736347 3.837539 2.399219 18 C 5.236749 5.727877 5.118606 4.366369 2.801340 19 C 5.064021 5.561362 4.439493 3.856486 2.418341 20 C 4.525811 4.648633 3.161580 2.587110 1.395438 21 C 5.669532 4.642286 2.497381 1.476007 2.421496 22 C 6.832573 5.523017 3.577738 2.567447 3.604796 23 C 8.823935 7.182665 5.640561 4.728963 5.828515 24 C 9.024811 7.610187 5.689053 4.789557 5.745720 25 C 10.388013 9.035293 7.007978 6.158270 7.019679 26 C 11.497056 10.004199 8.128186 7.292209 8.227068 27 C 12.762674 11.326779 9.363269 8.551486 9.422403 28 C 13.026411 11.765653 9.620933 8.834878 9.575755 29 C 12.065293 10.961039 8.701247 7.931405 8.566804 30 C 10.722113 9.590844 7.360339 6.558350 7.236955 31 C 14.399844 13.173548 10.993111 10.229284 10.929363 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483172 3.737010 3.829954 2.795545 2.180507 35 H 6.035773 6.692345 6.195193 5.450042 3.885440 36 H 5.947799 5.249887 2.898853 2.193792 2.665981 37 H 9.650098 7.900611 6.552521 5.674572 6.790135 38 H 11.470700 9.839933 8.172681 7.338899 8.365207 39 H 13.631153 12.112311 10.244822 9.439309 10.353815 40 H 12.455330 11.501176 9.152773 8.425729 8.940020 41 H 10.015946 9.046884 6.723198 5.946543 6.502527 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670941 4.970331 4.256548 2.987649 22 C 4.474625 5.641426 6.060497 5.462007 4.277784 23 C 6.407860 7.592267 8.189998 7.757751 6.643657 24 C 6.517471 7.594290 7.959666 7.360603 6.286521 25 C 7.820775 8.806687 9.051020 8.393184 7.398455 26 C 8.937060 9.957544 10.296028 9.709524 8.708157 27 C 10.161836 11.118435 11.365234 10.735940 9.791814 28 C 10.402959 11.258907 11.334124 10.610909 9.747325 29 C 9.468058 10.261422 10.221462 9.425542 8.602034 30 C 8.144007 8.995801 9.024502 8.245401 7.352393 31 C 11.762122 12.569403 12.582954 11.841185 11.030543 32 H 4.994003 5.232319 5.484341 5.383683 5.082661 33 H 4.294103 5.439468 6.345963 6.230623 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263320 8.452357 9.129297 8.769138 7.671561 38 H 8.978569 10.067116 10.544762 10.047118 9.003639 39 H 11.041028 12.020812 12.328438 11.742700 10.788426 40 H 9.887680 10.583953 10.403014 9.542589 8.809221 41 H 7.483443 8.268532 8.183005 7.328563 6.472435 42 H 4.064221 5.020077 5.104664 4.179105 2.923251 43 H 4.457161 5.692978 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729669 3.019248 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470386 5.546248 4.968856 3.756113 2.421038 30 C 5.104669 4.162193 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860508 10.016239 11.359708 33 H 4.653270 5.286625 6.634084 7.234617 8.680098 34 H 3.870446 4.582422 6.217933 6.558621 7.926477 35 H 6.000604 7.046103 9.119514 8.855531 9.882840 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209231 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950942 6.187928 5.914539 4.624443 3.405366 41 H 4.472445 3.771626 4.066813 2.666870 2.148453 42 H 2.698382 3.901782 6.112920 5.920508 7.114290 43 H 2.777340 3.505471 5.240653 5.412071 6.726015 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500419 13.749541 13.964537 12.959600 11.630845 33 H 9.535346 10.886246 11.441267 10.746808 9.377305 34 H 8.927084 10.207535 10.589844 9.768859 8.424969 35 H 11.122174 12.143745 12.059172 10.931337 9.791076 36 H 6.254356 7.325165 7.312272 6.219064 4.920527 37 H 2.886674 4.220065 5.268318 5.306643 4.317282 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320595 9.469715 9.576155 8.553789 7.267137 43 H 7.738684 8.987926 9.342321 8.528650 7.203497 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859950 4.163398 0.000000 34 H 11.975934 5.211650 3.837770 0.000000 35 H 13.263212 6.136678 7.332019 4.263156 0.000000 36 H 8.629115 6.780611 5.430800 4.509919 5.818790 37 H 6.600099 10.702226 7.246454 6.963594 10.042288 38 H 4.577257 12.504113 9.267395 8.838255 11.399835 39 H 2.671444 14.637277 11.605946 11.018124 13.107284 40 H 2.674208 13.299235 11.374069 10.289245 11.054636 41 H 4.595268 10.878926 8.945072 7.879068 8.937684 42 H 10.898834 4.583464 3.831372 4.534611 6.143607 43 H 10.716418 5.131479 2.763153 4.512170 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611109 2.214125 0.000000 39 H 8.327162 4.662697 2.451957 0.000000 40 H 6.541646 6.332074 4.959925 4.304430 0.000000 41 H 4.109044 4.800549 4.301304 4.958711 2.479728 42 H 2.672823 7.088569 8.495610 10.404708 8.888846 43 H 3.319246 6.071367 7.702985 9.812183 9.057414 41 42 43 41 H 0.000000 42 H 6.523316 0.000000 43 H 6.685874 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168474 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277306373 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2130. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 895 532. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2130. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1948 1832. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 3 cycles NFock= 3 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 0.000000866 0.000000106 0.000000312 2 9 -0.000001259 -0.000001429 0.000000649 3 9 -0.000001360 -0.000000065 -0.000000595 4 8 0.000000085 -0.000000075 0.000000062 5 1 0.000000066 -0.000000345 0.000000326 6 7 -0.000000864 0.000000251 -0.000000530 7 7 -0.000001250 0.000000293 -0.000000774 8 7 -0.000000725 0.000000331 -0.000000578 9 7 0.000000407 0.000000141 0.000000029 10 7 0.000001726 0.000000458 0.000000383 11 6 -0.000001299 0.000000223 -0.000000709 12 6 -0.000000470 0.000000313 -0.000000464 13 6 -0.000000534 0.000000419 -0.000000547 14 6 -0.000000321 0.000000044 -0.000000142 15 6 -0.000000830 -0.000000434 -0.000000018 16 6 -0.000000852 -0.000000714 0.000000257 17 6 -0.000001287 -0.000001163 0.000000359 18 6 -0.000001720 -0.000001179 0.000000168 19 6 -0.000001728 -0.000000600 -0.000000117 20 6 -0.000001156 -0.000000403 -0.000000124 21 6 -0.000000180 0.000000082 -0.000000225 22 6 0.000000303 0.000000099 0.000000101 23 6 0.000001241 0.000000208 0.000000351 24 6 0.000000913 0.000000132 0.000000274 25 6 0.000001110 0.000000248 0.000000224 26 6 0.000001622 0.000000319 0.000000437 27 6 0.000001781 0.000000465 0.000000447 28 6 0.000001407 0.000000384 0.000000378 29 6 0.000000889 0.000000220 0.000000230 30 6 0.000000744 0.000000242 0.000000132 31 6 0.000001642 0.000000342 0.000000183 32 1 -0.000001680 0.000000146 -0.000000817 33 1 -0.000000076 0.000000357 -0.000000321 34 1 -0.000000523 -0.000000768 0.000000400 35 1 -0.000002019 -0.000001399 0.000000322 36 1 -0.000000481 0.000000104 -0.000000274 37 1 0.000001643 0.000000229 0.000000500 38 1 0.000001907 0.000000343 0.000000514 39 1 0.000002197 0.000000426 0.000000548 40 1 0.000000629 0.000000257 0.000000027 41 1 0.000000342 0.000000182 -0.000000017 42 1 -0.000000773 0.000000527 -0.000000750 43 1 -0.000000133 0.000000682 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002197 RMS 0.000000774 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 0.000000028 Search for a local minimum. Step number 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 55 DE= 3.23D-11 DEPred=-3.67D-12 R=-8.81D+00 Trust test=-8.81D+00 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 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 --- 0.00083 0.00284 0.00428 0.00453 0.00648 Eigenvalues --- 0.01163 0.01513 0.01569 0.01690 0.01792 Eigenvalues --- 0.01815 0.01837 0.01906 0.02042 0.02071 Eigenvalues --- 0.02075 0.02104 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02191 0.02211 0.02217 0.02272 Eigenvalues --- 0.02332 0.02418 0.02478 0.02504 0.02531 Eigenvalues --- 0.02608 0.03964 0.04344 0.04754 0.05161 Eigenvalues --- 0.05519 0.06342 0.06565 0.07115 0.07299 Eigenvalues --- 0.07674 0.08397 0.09355 0.12040 0.12685 Eigenvalues --- 0.15159 0.15710 0.15802 0.15936 0.15956 Eigenvalues --- 0.15996 0.16006 0.16007 0.16026 0.16152 Eigenvalues --- 0.16224 0.16470 0.18851 0.20914 0.22030 Eigenvalues --- 0.22580 0.22956 0.23032 0.23663 0.23702 Eigenvalues --- 0.23858 0.24268 0.24637 0.24783 0.24942 Eigenvalues --- 0.25050 0.25194 0.25713 0.25879 0.26362 Eigenvalues --- 0.27487 0.28877 0.32119 0.33522 0.34334 Eigenvalues --- 0.34379 0.34855 0.34973 0.35240 0.35334 Eigenvalues --- 0.35366 0.35391 0.35446 0.35567 0.35814 Eigenvalues --- 0.35840 0.35968 0.36252 0.37037 0.40269 Eigenvalues --- 0.40431 0.40748 0.41385 0.42037 0.42484 Eigenvalues --- 0.43234 0.44332 0.44878 0.45636 0.45942 Eigenvalues --- 0.46417 0.46654 0.46970 0.47380 0.48904 Eigenvalues --- 0.49317 0.51028 0.51638 0.52438 0.52488 Eigenvalues --- 0.53726 0.54430 0.55360 0.56385 0.57119 Eigenvalues --- 0.60087 0.66651 1.27011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.54469919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.26347966D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92360 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 -0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09584 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 -0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00001 0.00001 3.13474 D5 -2.86811 0.00000 0.00000 0.00001 0.00001 -2.86810 D6 -0.76748 0.00000 0.00000 0.00001 0.00001 -0.76747 D7 1.29820 -0.00000 0.00000 0.00001 0.00001 1.29821 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.13685 0.00000 0.00000 -0.00000 -0.00000 3.13685 D10 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D11 3.13694 -0.00000 0.00000 0.00000 0.00000 3.13694 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10648 0.00000 0.00000 0.00000 0.00000 -3.10648 D14 0.00128 -0.00000 0.00000 0.00000 0.00000 0.00128 D15 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D16 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D17 -3.13563 -0.00000 0.00000 -0.00000 -0.00000 -3.13563 D18 3.10428 -0.00000 0.00000 -0.00000 -0.00000 3.10427 D19 -0.03799 -0.00000 0.00000 -0.00000 -0.00000 -0.03799 D20 1.78242 -0.00000 0.00000 0.00000 0.00000 1.78242 D21 -0.33284 -0.00000 0.00000 0.00000 0.00000 -0.33283 D22 -2.41164 -0.00000 0.00000 0.00000 0.00000 -2.41164 D23 -1.31094 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85700 -0.00000 0.00000 0.00000 0.00000 2.85700 D25 0.77819 -0.00000 0.00000 0.00000 0.00000 0.77819 D26 0.00938 -0.00000 0.00000 -0.00000 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D45 0.09492 -0.00000 0.00000 -0.00001 -0.00001 0.09490 D46 -3.03436 -0.00000 0.00000 -0.00001 -0.00001 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00002 -0.00002 -1.95969 D48 1.19423 -0.00000 0.00000 -0.00001 -0.00001 1.19422 D49 2.22541 -0.00000 0.00000 -0.00002 -0.00002 2.22540 D50 -0.90386 -0.00000 0.00000 -0.00001 -0.00001 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 -0.00000 -0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00001 0.00001 0.08478 D72 -3.11468 0.00000 0.00000 0.00001 0.00001 -3.11467 D73 -3.06895 -0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00001 -0.00001 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00001 -0.00001 0.00249 D79 -3.08500 -0.00000 0.00000 -0.00007 -0.00007 -3.08508 D80 0.05691 -0.00000 0.00000 -0.00007 -0.00007 0.05684 D81 0.06757 -0.00000 0.00000 -0.00008 -0.00008 0.06750 D82 -3.07371 -0.00000 0.00000 -0.00007 -0.00007 -3.07378 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00001 -0.00001 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00001 -0.00001 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00001 0.00001 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00414 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.313136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197604 5.351218 7.723077 2 9 0 -0.351465 7.412365 1.488986 3 9 0 2.969386 10.153667 4.811154 4 8 0 2.744527 5.923780 5.048028 5 1 0 1.798242 5.735775 4.992923 6 7 0 5.145895 6.096539 1.610918 7 7 0 4.904090 8.155181 2.515761 8 7 0 4.750346 7.200317 3.458150 9 7 0 1.890992 7.721231 8.747830 10 7 0 -0.116482 9.160996 15.935318 11 6 0 5.139587 7.442904 1.429920 12 6 0 4.892694 5.983005 2.900728 13 6 0 4.428741 7.546268 4.818421 14 6 0 2.933047 7.315287 5.139484 15 6 0 2.023393 8.094929 4.132484 16 6 0 1.200371 7.391770 3.247541 17 6 0 0.433744 8.101259 2.335479 18 6 0 0.406864 9.497953 2.325314 19 6 0 1.252935 10.178766 3.177293 20 6 0 2.057612 9.486806 4.038912 21 6 0 2.582369 7.838041 6.474531 22 6 0 2.215835 7.116934 7.596728 23 6 0 1.756149 5.499254 9.344248 24 6 0 1.640014 6.842446 9.726896 25 6 0 1.265422 7.317472 11.067664 26 6 0 1.061352 6.429073 12.131461 27 6 0 0.705723 6.899092 13.385317 28 6 0 0.549574 8.275703 13.592395 29 6 0 0.753468 9.173311 12.535720 30 6 0 1.108364 8.692881 11.286407 31 6 0 0.182240 8.764382 14.884811 32 1 0 5.319702 7.913527 0.472823 33 1 0 4.804489 5.067726 3.467795 34 1 0 1.182469 6.309099 3.206056 35 1 0 -0.322625 9.997881 1.688795 36 1 0 2.599827 8.915535 6.602662 37 1 0 1.593538 4.616946 9.948376 38 1 0 1.182561 5.360131 11.993150 39 1 0 0.549659 6.207021 14.205456 40 1 0 0.632257 10.238565 12.699483 41 1 0 1.267704 9.378804 10.462059 42 1 0 4.684209 8.594229 4.960689 43 1 0 5.018581 6.927927 5.499750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043435 0.000000 3 F 5.669080 5.438712 0.000000 4 O 2.789774 4.946497 4.242477 0.000000 5 H 2.785878 4.439569 4.574099 0.966352 0.000000 6 N 6.826889 5.653957 5.607048 4.196443 4.772304 7 N 6.504108 5.406191 3.606363 4.006899 4.651467 8 N 5.303326 5.472754 3.704688 2.860169 3.635289 9 N 2.600210 7.603606 4.751536 4.200939 4.248524 10 N 9.343998 14.553674 11.586846 11.713156 11.624729 11 C 7.254946 5.491455 4.846726 4.597255 5.174347 12 C 5.560370 5.615807 4.974260 3.037931 3.743532 13 C 4.270041 5.826958 2.988026 2.349843 3.198102 14 C 3.327672 4.911576 2.857538 1.407194 1.950415 15 C 4.522241 3.618553 2.365142 2.464172 2.521241 16 C 5.018840 2.345449 3.633508 2.789474 2.479139 17 C 6.300805 1.344499 4.095220 4.176010 3.810430 18 C 7.038324 2.371537 3.629860 5.064835 4.817266 19 C 6.697894 3.616276 2.369882 4.881538 4.830533 20 C 5.540376 4.075424 1.368355 3.766341 3.879129 21 C 2.809129 5.800365 2.877278 2.392823 2.688780 22 C 1.770325 6.631954 4.189153 2.863390 2.976874 23 C 1.686710 8.355069 6.609421 4.428840 4.357951 24 C 2.559289 8.494349 6.074202 4.894456 4.864181 25 C 3.990160 9.714648 7.077528 6.353436 6.299852 26 C 4.678321 10.780779 8.432087 7.298180 7.209882 27 C 6.056615 11.954238 9.446306 8.638191 8.542785 28 C 6.761472 12.167569 9.300131 9.129927 9.053249 29 C 6.313118 11.240646 8.095697 8.401744 8.354758 30 C 5.005045 9.988007 6.893925 7.018712 6.987728 31 C 8.185464 13.474455 10.544044 10.554461 10.470596 32 H 8.299343 5.783241 5.418794 5.614545 6.129811 33 H 4.998364 5.999740 5.571267 2.733753 3.436543 34 H 4.727739 2.553130 4.533224 2.445682 1.975038 35 H 8.022194 2.593386 4.539904 6.106567 5.794902 36 H 3.757855 6.092563 2.208856 3.374674 3.653036 37 H 2.419919 9.119139 7.677193 5.200577 5.084309 38 H 4.389067 10.812140 8.817698 7.140879 7.037283 39 H 6.743097 12.805213 10.473013 9.421049 9.308694 40 H 7.148503 11.603033 8.227704 9.034590 9.001428 41 H 4.958648 9.327627 5.952215 6.590139 6.592767 42 H 4.932658 6.229570 2.322677 3.301710 4.062093 43 H 3.922640 6.719992 3.883138 2.526595 3.471121 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010588 6.935831 6.035559 0.000000 10 N 15.565087 14.363228 13.535509 7.600188 0.000000 11 C 1.358491 1.319791 2.079440 8.011407 15.523681 12 C 1.319322 2.206055 1.346414 6.798547 14.321034 13 C 3.592228 2.428781 1.439948 4.680922 12.118242 14 C 4.339679 3.387382 2.478442 3.777675 11.369095 15 C 4.483511 3.303913 2.948106 4.632343 12.042527 16 C 4.463554 3.851732 3.561366 5.553259 12.878042 17 C 5.171871 4.474305 4.550289 6.586823 13.652158 18 C 5.876937 4.697271 5.042646 6.827012 13.624230 19 C 5.854336 4.226519 4.602383 6.121886 12.871611 20 C 5.189080 3.492227 3.579962 5.031792 12.097823 21 C 5.767081 4.600307 3.769001 2.378978 9.926757 22 C 6.742134 5.841309 4.853713 1.340050 8.896628 23 C 8.464722 7.974441 6.819456 2.304577 7.768997 24 C 8.872241 8.023586 7.007097 1.339337 6.856053 25 C 10.294600 9.331490 8.370372 2.436388 5.385378 26 C 11.290522 10.497989 9.456734 3.715768 4.829081 27 C 12.609349 11.719697 10.723729 4.856651 3.506385 28 C 13.016555 11.902443 11.022970 5.057336 2.591653 29 C 12.170095 10.893293 10.112864 4.213147 3.509164 30 C 10.800821 9.571880 8.762043 2.828601 4.830296 31 C 14.420523 13.253694 12.404938 6.455272 1.161939 32 H 2.151026 2.098743 3.121699 8.959283 16.437671 33 H 2.150117 3.232440 2.133300 6.588499 14.014633 34 H 4.277662 4.211293 3.686131 5.762585 13.109337 35 H 6.717979 5.603389 6.057393 7.740362 14.272571 36 H 6.272695 4.752949 4.177877 2.555496 9.723017 37 H 9.182681 8.872578 7.665656 3.341613 7.708180 38 H 11.137371 10.558550 9.431946 4.075385 5.628035 39 H 13.407459 12.625584 11.581753 5.820454 3.487425 40 H 12.668290 11.238205 10.563705 4.851490 3.491761 41 H 10.205701 8.824070 8.119689 2.464675 5.649776 42 H 4.203875 2.493748 2.050606 4.786087 11.992096 43 H 3.978747 3.228537 2.077084 4.578336 11.842996 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259941 1.547105 0.000000 15 C 4.176081 3.769659 2.560710 1.565044 0.000000 16 C 4.338639 3.967133 3.593593 2.566606 1.398186 17 C 4.837192 4.968776 4.736351 3.837540 2.399219 18 C 5.236757 5.727882 5.118608 4.366370 2.801340 19 C 5.064022 5.561362 4.439493 3.856487 2.418341 20 C 4.525809 4.648631 3.161578 2.587111 1.395438 21 C 5.669532 4.642286 2.497383 1.476007 2.421493 22 C 6.832576 5.523023 3.577746 2.567447 3.604787 23 C 8.823945 7.182679 5.640578 4.728964 5.828502 24 C 9.024819 7.610199 5.689067 4.789558 5.745706 25 C 10.388021 9.035305 7.007993 6.158271 7.019664 26 C 11.497079 10.004228 8.128222 7.292213 8.227043 27 C 12.762696 11.326807 9.363301 8.551489 9.422378 28 C 13.026418 11.765666 9.620947 8.834877 9.575737 29 C 12.065286 10.961036 8.701241 7.931401 8.566796 30 C 10.722105 9.590839 7.360330 6.558346 7.236949 31 C 14.399850 13.173560 10.993124 10.229283 10.929344 32 H 1.081648 3.131129 4.451170 5.275579 4.928658 33 H 3.147490 1.080315 2.847551 3.368734 4.164164 34 H 4.483186 3.737022 3.829960 2.795547 2.180507 35 H 6.035784 6.692351 6.195195 5.450043 3.885440 36 H 5.947796 5.249884 2.898850 2.193791 2.665980 37 H 9.650109 7.900626 6.552537 5.674573 6.790121 38 H 11.470737 9.839979 8.172736 7.338908 8.365177 39 H 13.631183 12.112349 10.244866 9.439314 10.353784 40 H 12.455312 11.501161 9.152753 8.425722 8.940017 41 H 10.015924 9.046863 6.723168 5.946535 6.502532 42 H 3.741556 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768328 1.092916 2.151578 3.493202 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386580 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538720 4.670934 4.970325 4.256544 2.987647 22 C 4.474609 5.641408 6.060481 5.461996 4.277778 23 C 6.407835 7.592235 8.189969 7.757732 6.643647 24 C 6.517445 7.594258 7.959635 7.360582 6.286509 25 C 7.820746 8.806649 9.050983 8.393159 7.398441 26 C 8.937010 9.957478 10.295965 9.709482 8.708135 27 C 10.161787 11.118368 11.365169 10.735897 9.791791 28 C 10.402927 11.258864 11.334080 10.610878 9.747307 29 C 9.468045 10.261405 10.221443 9.425527 8.602024 30 C 8.143999 8.995790 9.024490 8.245392 7.352386 31 C 11.762088 12.569357 12.582907 11.841151 11.030524 32 H 4.994014 5.232333 5.484351 5.383684 5.082659 33 H 4.294108 5.439474 6.345966 6.230623 5.234479 34 H 1.083613 2.128457 3.397949 3.870416 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941722 4.854257 4.841900 3.891404 2.682007 37 H 7.263293 8.452323 9.129266 8.769118 7.671550 38 H 8.978505 10.067032 10.544682 10.047066 9.003614 39 H 11.040967 12.020729 12.328357 11.742646 10.788398 40 H 9.887680 10.583954 10.403014 9.542585 8.809216 41 H 7.483456 8.268550 8.183023 7.328573 6.472437 42 H 4.064224 5.020080 5.104665 4.179104 2.923248 43 H 4.457165 5.692982 6.160358 5.490160 4.177229 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024911 4.729671 3.019249 2.507521 1.400915 27 C 7.222354 5.986290 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216440 4.264430 2.793727 29 C 6.470382 5.546246 4.968859 3.756113 2.421038 30 C 5.104664 4.162191 3.793529 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596907 7.811438 9.860517 10.016245 11.359714 33 H 4.653270 5.286631 6.634101 7.234630 8.680113 34 H 3.870441 4.582406 6.217907 6.558595 7.926448 35 H 6.000597 7.046084 9.119479 8.855495 9.882796 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209240 4.845879 2.713861 2.746348 2.166697 39 H 8.158391 6.876000 5.058448 4.652971 3.404579 40 H 6.950934 6.187925 5.914542 4.624443 3.405366 41 H 4.472436 3.771622 4.066816 2.666870 2.148453 42 H 2.698383 3.901791 6.112937 5.920524 7.114307 43 H 2.777343 3.505485 5.240680 5.412096 6.726040 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500439 13.749559 13.964542 12.959592 11.630836 33 H 9.535379 10.886277 11.441282 10.746807 9.377301 34 H 8.927034 10.207485 10.589813 9.768848 8.424962 35 H 11.122097 12.143666 12.059117 10.931316 9.791062 36 H 6.254361 7.325168 7.312270 6.219057 4.920519 37 H 2.886674 4.220068 5.268324 5.306650 4.317287 38 H 1.084647 2.129297 3.385087 3.875415 3.407670 39 H 2.147694 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320636 9.469752 9.576170 8.553781 7.267126 43 H 7.738741 8.987978 9.342345 8.528646 7.203489 31 32 33 34 35 31 C 0.000000 32 H 15.323931 0.000000 33 H 12.859965 4.163398 0.000000 34 H 11.975901 5.211664 3.837779 0.000000 35 H 13.263154 6.136690 7.332023 4.263156 0.000000 36 H 8.629112 6.780609 5.430797 4.509916 5.818787 37 H 6.600105 10.702235 7.246471 6.963566 10.042252 38 H 4.577256 12.504147 9.267445 8.838188 11.399738 39 H 2.671444 14.637304 11.605987 11.018062 13.107185 40 H 2.674208 13.299216 11.374057 10.289247 11.054636 41 H 4.595267 10.878904 8.945053 7.879083 8.937705 42 H 10.898848 4.583464 3.831373 4.534616 6.143608 43 H 10.716442 5.131478 2.763155 4.512177 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611120 2.214120 0.000000 39 H 8.327168 4.662698 2.451956 0.000000 40 H 6.541634 6.332081 4.959925 4.304430 0.000000 41 H 4.109029 4.800556 4.301304 4.958711 2.479727 42 H 2.672820 7.088587 8.495672 10.404758 8.888819 43 H 3.319242 6.071394 7.703069 9.812252 9.057390 41 42 43 41 H 0.000000 42 H 6.523278 0.000000 43 H 6.685835 1.782961 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168465 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5280782818 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000069 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1375. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1375. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1948 1832. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000903 0.000000162 0.000000307 2 9 -0.000001264 -0.000001430 0.000000614 3 9 -0.000001334 -0.000000083 -0.000000595 4 8 0.000000228 0.000000002 0.000000035 5 1 -0.000000056 -0.000000343 0.000000336 6 7 -0.000000680 0.000000284 -0.000000601 7 7 -0.000001285 0.000000180 -0.000000798 8 7 -0.000000612 0.000000331 -0.000000526 9 7 0.000000462 0.000000141 -0.000000005 10 7 0.000001777 0.000000423 0.000000293 11 6 -0.000001380 0.000000257 -0.000000758 12 6 -0.000000640 0.000000421 -0.000000407 13 6 -0.000000554 0.000000359 -0.000000486 14 6 -0.000000429 0.000000141 -0.000000179 15 6 -0.000000733 -0.000000588 0.000000106 16 6 -0.000000884 -0.000000683 0.000000207 17 6 -0.000001262 -0.000001002 0.000000390 18 6 -0.000001612 -0.000001245 0.000000166 19 6 -0.000001818 -0.000000768 -0.000000173 20 6 -0.000001213 -0.000000299 -0.000000078 21 6 -0.000000188 -0.000000005 -0.000000295 22 6 0.000000277 0.000000150 0.000000128 23 6 0.000001206 0.000000158 0.000000290 24 6 0.000000836 0.000000206 0.000000370 25 6 0.000001130 0.000000318 0.000000218 26 6 0.000001634 0.000000342 0.000000360 27 6 0.000001804 0.000000477 0.000000453 28 6 0.000001473 0.000000284 0.000000231 29 6 0.000000877 0.000000252 0.000000195 30 6 0.000000774 0.000000122 0.000000037 31 6 0.000001494 0.000000483 0.000000537 32 1 -0.000001653 0.000000133 -0.000000849 33 1 -0.000000095 0.000000336 -0.000000308 34 1 -0.000000541 -0.000000777 0.000000402 35 1 -0.000002044 -0.000001408 0.000000321 36 1 -0.000000485 0.000000115 -0.000000253 37 1 0.000001655 0.000000174 0.000000554 38 1 0.000001953 0.000000302 0.000000486 39 1 0.000002210 0.000000422 0.000000601 40 1 0.000000601 0.000000284 0.000000054 41 1 0.000000321 0.000000183 -0.000000037 42 1 -0.000000746 0.000000546 -0.000000741 43 1 -0.000000109 0.000000642 -0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002210 RMS 0.000000777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000040 Search for a local minimum. Step number 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 56 DE= -2.14D-11 DEPred=-1.31D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 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 0.00280 0.00434 0.00453 0.00669 Eigenvalues --- 0.01165 0.01517 0.01555 0.01692 0.01796 Eigenvalues --- 0.01823 0.01844 0.01937 0.02045 0.02072 Eigenvalues --- 0.02075 0.02099 0.02138 0.02144 0.02178 Eigenvalues --- 0.02183 0.02190 0.02211 0.02217 0.02284 Eigenvalues --- 0.02325 0.02418 0.02478 0.02503 0.02531 Eigenvalues --- 0.02616 0.03990 0.04354 0.04761 0.05171 Eigenvalues --- 0.05527 0.06359 0.06575 0.07079 0.07315 Eigenvalues --- 0.07677 0.08393 0.09374 0.11973 0.12713 Eigenvalues --- 0.15178 0.15723 0.15818 0.15935 0.15959 Eigenvalues --- 0.15995 0.16004 0.16006 0.16034 0.16155 Eigenvalues --- 0.16241 0.16480 0.18830 0.21107 0.22027 Eigenvalues --- 0.22581 0.22942 0.23036 0.23665 0.23721 Eigenvalues --- 0.23881 0.24276 0.24642 0.24798 0.24969 Eigenvalues --- 0.25050 0.25198 0.25711 0.25883 0.26358 Eigenvalues --- 0.27497 0.28905 0.32175 0.33552 0.34336 Eigenvalues --- 0.34390 0.34860 0.34974 0.35238 0.35337 Eigenvalues --- 0.35367 0.35396 0.35448 0.35567 0.35814 Eigenvalues --- 0.35846 0.35964 0.36348 0.37153 0.40332 Eigenvalues --- 0.40503 0.40887 0.41426 0.42006 0.42484 Eigenvalues --- 0.43213 0.44376 0.44976 0.45634 0.45972 Eigenvalues --- 0.46446 0.46656 0.47011 0.47435 0.48928 Eigenvalues --- 0.49353 0.51061 0.51666 0.52441 0.52602 Eigenvalues --- 0.53758 0.54393 0.55380 0.56380 0.57075 Eigenvalues --- 0.60102 0.66726 1.27031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.62187263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58681 0.41319 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 0.00000 3.34543 R2 3.18742 -0.00000 -0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 -0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 -0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 -0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 -0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92360 0.00000 0.00000 -0.00000 0.00000 2.92360 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 -0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 0.00000 2.78925 R23 2.64219 0.00000 -0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 -0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 -0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 -0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 -0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 -0.00000 0.00000 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0.07656 D59 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 -0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 -0.00000 0.00000 0.00000 0.09636 D65 0.09379 -0.00000 -0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 -0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 0.00000 0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 -0.00000 -0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 -0.00000 -0.00000 -0.00000 -0.04451 D71 0.08478 0.00000 -0.00000 0.00000 -0.00000 0.08478 D72 -3.11467 -0.00000 -0.00000 0.00000 -0.00000 -3.11467 D73 -3.06895 0.00000 -0.00000 0.00000 0.00000 -3.06895 D74 0.01479 -0.00000 -0.00000 0.00000 -0.00000 0.01479 D75 0.00538 0.00000 0.00000 0.00000 0.00000 0.00538 D76 3.13654 0.00000 -0.00000 0.00000 0.00000 3.13654 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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=-6.672559D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197591 5.351218 7.723075 2 9 0 -0.351455 7.412381 1.488970 3 9 0 2.969391 10.153667 4.811156 4 8 0 2.744513 5.923781 5.048025 5 1 0 1.798228 5.735781 4.992921 6 7 0 5.145897 6.096531 1.610925 7 7 0 4.904093 8.155174 2.515767 8 7 0 4.750344 7.200309 3.458155 9 7 0 1.890985 7.721231 8.747829 10 7 0 -0.116470 9.160993 15.935324 11 6 0 5.139592 7.442896 1.429927 12 6 0 4.892691 5.982997 2.900734 13 6 0 4.428736 7.546261 4.818426 14 6 0 2.933040 7.315286 5.139483 15 6 0 2.023393 8.094933 4.132481 16 6 0 1.200372 7.391778 3.247532 17 6 0 0.433752 8.101271 2.335468 18 6 0 0.406876 9.497965 2.325306 19 6 0 1.252945 10.178774 3.177289 20 6 0 2.057617 9.486810 4.038910 21 6 0 2.582360 7.838041 6.474529 22 6 0 2.215825 7.116935 7.596726 23 6 0 1.756140 5.499255 9.344247 24 6 0 1.640009 6.842447 9.726896 25 6 0 1.265420 7.317472 11.067664 26 6 0 1.061387 6.429075 12.131470 27 6 0 0.705762 6.899094 13.385328 28 6 0 0.549579 8.275701 13.592398 29 6 0 0.753437 9.173308 12.535714 30 6 0 1.108330 8.692879 11.286400 31 6 0 0.182248 8.764380 14.884816 32 1 0 5.319710 7.913519 0.472830 33 1 0 4.804484 5.067719 3.467800 34 1 0 1.182467 6.309108 3.206045 35 1 0 -0.322609 9.997897 1.688785 36 1 0 2.599820 8.915535 6.602660 37 1 0 1.593527 4.616947 9.948375 38 1 0 1.182626 5.360136 11.993165 39 1 0 0.549727 6.207024 14.205474 40 1 0 0.632199 10.238559 12.699472 41 1 0 1.267642 9.378800 10.462046 42 1 0 4.684210 8.594219 4.960696 43 1 0 5.018570 6.927915 5.499756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043444 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789775 4.946496 4.242477 0.000000 5 H 2.785879 4.439572 4.574099 0.966353 0.000000 6 N 6.826887 5.653956 5.607050 4.196445 4.772309 7 N 6.504104 5.406184 3.606363 4.006898 4.651468 8 N 5.303322 5.472752 3.704690 2.860169 3.635291 9 N 2.600210 7.603615 4.751536 4.200939 4.248524 10 N 9.343998 14.553694 11.586848 11.713157 11.624729 11 C 7.254943 5.491449 4.846727 4.597254 5.174349 12 C 5.560368 5.615807 4.974262 3.037933 3.743537 13 C 4.270036 5.826957 2.988027 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522243 3.618553 2.365142 2.464171 2.521241 16 C 5.018846 2.345450 3.633507 2.789474 2.479141 17 C 6.300812 1.344499 4.095220 4.176009 3.810433 18 C 7.038330 2.371536 3.629859 5.064834 4.817267 19 C 6.697897 3.616276 2.369882 4.881537 4.830533 20 C 5.540378 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800367 2.877277 2.392823 2.688778 22 C 1.770325 6.631961 4.189153 2.863390 2.976873 23 C 1.686710 8.355082 6.609420 4.428840 4.357953 24 C 2.559288 8.494362 6.074202 4.894457 4.864181 25 C 3.990160 9.714663 7.077528 6.353436 6.299852 26 C 4.678321 10.780809 8.432085 7.298180 7.209887 27 C 6.056615 11.954268 9.446305 8.638192 8.542790 28 C 6.761471 12.167586 9.300132 9.129927 9.053249 29 C 6.313117 11.240650 8.095699 8.401744 8.354754 30 C 5.005045 9.988007 6.893927 7.018713 6.987723 31 C 8.185463 13.474473 10.544045 10.554461 10.470596 32 H 8.299341 5.783233 5.418795 5.614544 6.129813 33 H 4.998362 5.999743 5.571269 2.733758 3.436551 34 H 4.727747 2.553131 4.533223 2.445681 1.975042 35 H 8.022200 2.593386 4.539904 6.106567 5.794903 36 H 3.757855 6.092563 2.208855 3.374674 3.653033 37 H 2.419919 9.119153 7.677193 5.200578 5.084311 38 H 4.389066 10.812180 8.817693 7.140879 7.037293 39 H 6.743096 12.805252 10.473011 9.421050 9.308702 40 H 7.148502 11.603027 8.227709 9.034591 9.001420 41 H 4.958648 9.327614 5.952220 6.590139 6.592757 42 H 4.932653 6.229570 2.322680 3.301710 4.062094 43 H 3.922632 6.719991 3.883140 2.526594 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010587 6.935829 6.035557 0.000000 10 N 15.565084 14.363225 13.535505 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523678 12 C 1.319322 2.206055 1.346414 6.798546 14.321030 13 C 3.592228 2.428781 1.439948 4.680919 12.118237 14 C 4.339680 3.387380 2.478443 3.777676 11.369095 15 C 4.483513 3.303910 2.948106 4.632346 12.042533 16 C 4.463554 3.851726 3.561365 5.553265 12.878053 17 C 5.171872 4.474299 4.550288 6.586831 13.652174 18 C 5.876939 4.697267 5.042646 6.827018 13.624244 19 C 5.854339 4.226518 4.602384 6.121889 12.871621 20 C 5.189083 3.492226 3.579964 5.031794 12.097829 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742134 5.841307 4.853711 1.340050 8.896628 23 C 8.464719 7.974437 6.819452 2.304577 7.768996 24 C 8.872239 8.023582 7.007094 1.339337 6.856053 25 C 10.294597 9.331486 8.370367 2.436388 5.385378 26 C 11.290513 10.497978 9.456723 3.715767 4.829081 27 C 12.609341 11.719687 10.723718 4.856651 3.506385 28 C 13.016552 11.902440 11.022966 5.057337 2.591653 29 C 12.170098 10.893295 10.112867 4.213148 3.509164 30 C 10.800824 9.571883 8.762046 2.828602 4.830296 31 C 14.420521 13.253691 12.404934 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437669 33 H 2.150118 3.232440 2.133300 6.588498 14.014629 34 H 4.277661 4.211287 3.686129 5.762592 13.109349 35 H 6.717981 5.603386 6.057393 7.740369 14.272588 36 H 6.272697 4.752949 4.177879 2.555496 9.723018 37 H 9.182679 8.872574 7.665652 3.341613 7.708178 38 H 11.137357 10.558533 9.431927 4.075383 5.628036 39 H 13.407448 12.625570 11.581738 5.820453 3.487425 40 H 12.668297 11.238213 10.563713 4.851491 3.491760 41 H 10.205709 8.824080 8.119700 2.464677 5.649777 42 H 4.203875 2.493750 2.050607 4.786083 11.992090 43 H 3.978746 3.228538 2.077084 4.578331 11.842988 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517259 0.000000 14 C 4.318097 3.259943 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338635 3.967134 3.593592 2.566606 1.398186 17 C 4.837188 4.968777 4.736350 3.837540 2.399219 18 C 5.236756 5.727884 5.118609 4.366369 2.801340 19 C 5.064023 5.561365 4.439494 3.856486 2.418341 20 C 4.525809 4.648634 3.161579 2.587110 1.395438 21 C 5.669531 4.642287 2.497382 1.476007 2.421493 22 C 6.832575 5.523022 3.577743 2.567447 3.604790 23 C 8.823942 7.182675 5.640572 4.728964 5.828506 24 C 9.024817 7.610196 5.689062 4.789558 5.745710 25 C 10.388018 9.035302 7.007987 6.158271 7.019668 26 C 11.497070 10.004218 8.128207 7.292211 8.227052 27 C 12.762687 11.326797 9.363288 8.551488 9.422387 28 C 13.026415 11.765662 9.620942 8.834877 9.575742 29 C 12.065289 10.961038 8.701244 7.931403 8.566797 30 C 10.722108 9.590842 7.360334 6.558347 7.236950 31 C 14.399848 13.173556 10.993119 10.229283 10.929350 32 H 1.081648 3.131129 4.451170 5.275578 4.928656 33 H 3.147490 1.080315 2.847551 3.368737 4.164168 34 H 4.483181 3.737022 3.829959 2.795547 2.180507 35 H 6.035782 6.692353 6.195196 5.450042 3.885440 36 H 5.947796 5.249886 2.898852 2.193792 2.665979 37 H 9.650105 7.900622 6.552532 5.674573 6.790126 38 H 11.470722 9.839962 8.172714 7.338905 8.365188 39 H 13.631171 12.112335 10.244849 9.439312 10.353795 40 H 12.455319 11.501169 9.152762 8.425725 8.940017 41 H 10.015932 9.046873 6.723181 5.946538 6.502528 42 H 3.741557 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768326 1.092916 2.151578 3.493202 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538721 4.670935 4.970325 4.256544 2.987647 22 C 4.474614 5.641413 6.060485 5.461998 4.277779 23 C 6.407843 7.592245 8.189978 7.757737 6.643650 24 C 6.517453 7.594268 7.959644 7.360588 6.286512 25 C 7.820756 8.806661 9.050993 8.393165 7.398445 26 C 8.937028 9.957502 10.295986 9.709495 8.708142 27 C 10.161805 11.118392 11.365191 10.735910 9.791798 28 C 10.402937 11.258878 11.334093 10.610886 9.747312 29 C 9.468048 10.261408 10.221445 9.425529 8.602026 30 C 8.144000 8.995791 9.024490 8.245391 7.352386 31 C 11.762099 12.569372 12.582921 11.841161 11.030529 32 H 4.994009 5.232327 5.484348 5.383684 5.082659 33 H 4.294111 5.439477 6.345970 6.230628 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397207 2.141838 1.089605 2.175024 3.383751 36 H 3.941722 4.854257 4.841899 3.891402 2.682006 37 H 7.263302 8.452334 9.129275 8.769124 7.671553 38 H 8.978529 10.067063 10.544711 10.047084 9.003623 39 H 11.040990 12.020760 12.328385 11.742664 10.788407 40 H 9.887677 10.583949 10.403008 9.542582 8.809215 41 H 7.483448 8.268539 8.183010 7.328564 6.472434 42 H 4.064224 5.020081 5.104667 4.179107 2.923251 43 H 4.457164 5.692981 6.160358 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470384 5.546247 4.968858 3.756113 2.421038 30 C 5.104666 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596906 7.811436 9.860514 10.016243 11.359711 33 H 4.653272 5.286631 6.634097 7.234628 8.680109 34 H 3.870442 4.582411 6.217916 6.558604 7.926458 35 H 6.000597 7.046088 9.119489 8.855504 9.882808 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209236 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652971 3.404579 40 H 6.950938 6.187926 5.914541 4.624443 3.405366 41 H 4.472439 3.771624 4.066815 2.666870 2.148453 42 H 2.698383 3.901788 6.112930 5.920518 7.114300 43 H 2.777343 3.505480 5.240671 5.412088 6.726031 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500431 13.749551 13.964540 12.959594 11.630839 33 H 9.535368 10.886267 11.441278 10.746809 9.377305 34 H 8.927052 10.207503 10.589823 9.768850 8.424963 35 H 11.122123 12.143692 12.059132 10.931317 9.791061 36 H 6.254358 7.325167 7.312271 6.219060 4.920522 37 H 2.886674 4.220067 5.268322 5.306647 4.317285 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320619 9.469737 9.576163 8.553784 7.267131 43 H 7.738719 8.987958 9.342337 8.528650 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323929 0.000000 33 H 12.859962 4.163398 0.000000 34 H 11.975912 5.211658 3.837782 0.000000 35 H 13.263170 6.136688 7.332028 4.263156 0.000000 36 H 8.629113 6.780609 5.430800 4.509917 5.818786 37 H 6.600103 10.702232 7.246468 6.963576 10.042262 38 H 4.577257 12.504133 9.267427 8.838214 11.399772 39 H 2.671444 14.637293 11.605973 11.018085 13.107218 40 H 2.674208 13.299223 11.374064 10.289244 11.054628 41 H 4.595268 10.878912 8.945063 7.879074 8.937689 42 H 10.898842 4.583465 3.831372 4.534615 6.143610 43 H 10.716434 5.131479 2.763152 4.512174 7.244065 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611115 2.214122 0.000000 39 H 8.327165 4.662698 2.451956 0.000000 40 H 6.541639 6.332078 4.959925 4.304430 0.000000 41 H 4.109035 4.800553 4.301304 4.958711 2.479728 42 H 2.672821 7.088580 8.495646 10.404737 8.888830 43 H 3.319245 6.071385 7.703036 9.812225 9.057402 41 42 43 41 H 0.000000 42 H 6.523293 0.000000 43 H 6.685853 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168467 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5279505631 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 1463. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2514 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3450 2645. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000883 0.000000106 0.000000254 2 9 -0.000001273 -0.000001447 0.000000639 3 9 -0.000001315 -0.000000031 -0.000000533 4 8 0.000000044 -0.000000069 0.000000066 5 1 0.000000095 -0.000000349 0.000000321 6 7 -0.000000857 0.000000233 -0.000000527 7 7 -0.000001234 0.000000289 -0.000000753 8 7 -0.000000746 0.000000349 -0.000000579 9 7 0.000000404 0.000000143 0.000000061 10 7 0.000001734 0.000000447 0.000000359 11 6 -0.000001298 0.000000217 -0.000000705 12 6 -0.000000478 0.000000310 -0.000000481 13 6 -0.000000500 0.000000432 -0.000000557 14 6 -0.000000358 0.000000009 -0.000000135 15 6 -0.000000833 -0.000000363 -0.000000038 16 6 -0.000000837 -0.000000768 0.000000262 17 6 -0.000001289 -0.000001091 0.000000349 18 6 -0.000001692 -0.000001113 0.000000199 19 6 -0.000001706 -0.000000774 -0.000000107 20 6 -0.000001260 -0.000000384 -0.000000196 21 6 -0.000000178 0.000000064 -0.000000142 22 6 0.000000317 0.000000110 0.000000047 23 6 0.000001236 0.000000188 0.000000371 24 6 0.000000922 0.000000210 0.000000232 25 6 0.000001097 0.000000253 0.000000251 26 6 0.000001632 0.000000328 0.000000402 27 6 0.000001799 0.000000339 0.000000434 28 6 0.000001434 0.000000352 0.000000299 29 6 0.000000908 0.000000300 0.000000114 30 6 0.000000742 0.000000218 0.000000112 31 6 0.000001582 0.000000424 0.000000390 32 1 -0.000001676 0.000000146 -0.000000813 33 1 -0.000000079 0.000000370 -0.000000330 34 1 -0.000000517 -0.000000770 0.000000401 35 1 -0.000002007 -0.000001415 0.000000302 36 1 -0.000000481 0.000000097 -0.000000273 37 1 0.000001645 0.000000208 0.000000515 38 1 0.000001923 0.000000347 0.000000524 39 1 0.000002207 0.000000429 0.000000580 40 1 0.000000612 0.000000273 0.000000046 41 1 0.000000325 0.000000176 -0.000000004 42 1 -0.000000782 0.000000520 -0.000000745 43 1 -0.000000144 0.000000685 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002207 RMS 0.000000773 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 0.000000008 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 57 DE= 1.09D-11 DEPred=-6.67D-12 R=-1.64D+00 Trust test=-1.64D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 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 --- 0.00076 0.00283 0.00434 0.00444 0.00644 Eigenvalues --- 0.01161 0.01517 0.01561 0.01692 0.01799 Eigenvalues --- 0.01833 0.01853 0.01899 0.02042 0.02072 Eigenvalues --- 0.02075 0.02108 0.02138 0.02143 0.02178 Eigenvalues --- 0.02183 0.02192 0.02211 0.02217 0.02284 Eigenvalues --- 0.02328 0.02420 0.02480 0.02503 0.02531 Eigenvalues --- 0.02612 0.03981 0.04342 0.04759 0.05160 Eigenvalues --- 0.05526 0.06337 0.06568 0.07114 0.07313 Eigenvalues --- 0.07673 0.08396 0.09373 0.11987 0.12716 Eigenvalues --- 0.15215 0.15729 0.15831 0.15936 0.15956 Eigenvalues --- 0.15996 0.16004 0.16006 0.16035 0.16151 Eigenvalues --- 0.16240 0.16490 0.18870 0.21092 0.22030 Eigenvalues --- 0.22580 0.22968 0.23032 0.23681 0.23726 Eigenvalues --- 0.23877 0.24281 0.24648 0.24814 0.24965 Eigenvalues --- 0.25052 0.25204 0.25728 0.25883 0.26362 Eigenvalues --- 0.27546 0.28903 0.32213 0.33557 0.34345 Eigenvalues --- 0.34417 0.34850 0.34975 0.35237 0.35336 Eigenvalues --- 0.35368 0.35400 0.35447 0.35568 0.35815 Eigenvalues --- 0.35846 0.35967 0.36316 0.37093 0.40351 Eigenvalues --- 0.40569 0.40905 0.41363 0.42036 0.42487 Eigenvalues --- 0.43232 0.44400 0.44961 0.45635 0.45955 Eigenvalues --- 0.46426 0.46656 0.47015 0.47428 0.48950 Eigenvalues --- 0.49360 0.51048 0.51668 0.52443 0.52548 Eigenvalues --- 0.53741 0.54430 0.55351 0.56517 0.57191 Eigenvalues --- 0.60136 0.66759 1.27047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-7.09415892D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.59478248D-04 Skip linear search -- no minimum in search direction. 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 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 -0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92360 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23555 -0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 -0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86810 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76747 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 -0.00000 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0.00938 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08116 D28 -0.00954 -0.00000 0.00000 -0.00000 -0.00000 -0.00954 D29 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 0.00000 0.00000 1.14619 D31 -0.96776 0.00000 0.00000 0.00000 0.00000 -0.96776 D32 -3.01125 -0.00000 0.00000 -0.00000 -0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 0.00000 0.00000 -3.04700 D34 1.12223 0.00000 0.00000 0.00000 0.00000 1.12223 D35 -0.92126 -0.00000 0.00000 -0.00000 -0.00000 -0.92126 D36 -0.95802 -0.00000 0.00000 0.00000 0.00000 -0.95802 D37 -3.07197 0.00000 0.00000 0.00000 0.00000 -3.07197 D38 1.16773 -0.00000 0.00000 -0.00000 -0.00000 1.16773 D39 -0.04576 -0.00000 0.00000 -0.00000 -0.00000 -0.04576 D40 -3.12752 0.00000 0.00000 -0.00000 -0.00000 -3.12752 D41 1.99851 -0.00000 0.00000 -0.00000 -0.00000 1.99850 D42 -1.08325 0.00000 0.00000 -0.00000 -0.00000 -1.08325 D43 -2.17920 -0.00000 0.00000 -0.00000 -0.00000 -2.17921 D44 1.02222 -0.00000 0.00000 -0.00000 -0.00000 1.02222 D45 0.09491 0.00000 0.00000 0.00000 0.00000 0.09491 D46 -3.03436 -0.00000 0.00000 0.00000 0.00000 -3.03436 D47 -1.95969 0.00000 0.00000 0.00000 0.00000 -1.95968 D48 1.19423 -0.00000 0.00000 0.00000 0.00000 1.19423 D49 2.22540 0.00000 0.00000 0.00000 0.00000 2.22540 D50 -0.90387 0.00000 0.00000 0.00000 0.00000 -0.90387 D51 -3.10682 0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 -0.00000 -0.00000 -0.02302 D54 3.05273 -0.00000 0.00000 -0.00000 -0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 -0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 -0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 -0.00000 0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 -0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 0.00000 0.00000 -0.04026 D68 3.03535 0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 -0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08478 -0.00000 0.00000 -0.00000 -0.00000 0.08478 D72 -3.11467 -0.00000 0.00000 -0.00000 -0.00000 -3.11467 D73 -3.06895 0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12867 0.00000 0.00000 -0.00000 -0.00000 -3.12867 D78 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D79 -3.08504 -0.00000 0.00000 -0.00000 -0.00000 -3.08505 D80 0.05686 -0.00000 0.00000 -0.00000 -0.00000 0.05686 D81 0.06753 -0.00000 0.00000 -0.00000 -0.00000 0.06752 D82 -3.07375 -0.00000 0.00000 -0.00000 -0.00000 -3.07375 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13414 0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 0.00000 0.00000 3.13899 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 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 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=-2.252508D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197590 5.351218 7.723076 2 9 0 -0.351447 7.412379 1.488959 3 9 0 2.969384 10.153668 4.811157 4 8 0 2.744509 5.923781 5.048025 5 1 0 1.798223 5.735781 4.992921 6 7 0 5.145898 6.096533 1.610928 7 7 0 4.904094 8.155175 2.515771 8 7 0 4.750342 7.200310 3.458158 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116464 9.160992 15.935327 11 6 0 5.139594 7.442898 1.429931 12 6 0 4.892689 5.982999 2.900736 13 6 0 4.428732 7.546261 4.818429 14 6 0 2.933035 7.315287 5.139483 15 6 0 2.023391 8.094933 4.132478 16 6 0 1.200374 7.391777 3.247527 17 6 0 0.433756 8.101269 2.335459 18 6 0 0.406879 9.497963 2.325297 19 6 0 1.252944 10.178773 3.177283 20 6 0 2.057614 9.486810 4.038908 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215821 7.116935 7.596726 23 6 0 1.756141 5.499255 9.344248 24 6 0 1.640008 6.842446 9.726897 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061387 6.429074 12.131471 27 6 0 0.705763 6.899093 13.385329 28 6 0 0.549583 8.275700 13.592400 29 6 0 0.753442 9.173308 12.535717 30 6 0 1.108333 8.692879 11.286403 31 6 0 0.182254 8.764379 14.884819 32 1 0 5.319715 7.913521 0.472835 33 1 0 4.804480 5.067720 3.467802 34 1 0 1.182470 6.309107 3.206040 35 1 0 -0.322603 9.997894 1.688773 36 1 0 2.599812 8.915536 6.602660 37 1 0 1.593530 4.616946 9.948377 38 1 0 1.182623 5.360135 11.993165 39 1 0 0.549727 6.207023 14.205474 40 1 0 0.632207 10.238559 12.699476 41 1 0 1.267646 9.378800 10.462049 42 1 0 4.684205 8.594220 4.960699 43 1 0 5.018565 6.927916 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826885 5.653949 5.607051 4.196445 4.772310 7 N 6.504103 5.406182 3.606366 4.006899 4.651470 8 N 5.303320 5.472748 3.704691 2.860170 3.635292 9 N 2.600210 7.603623 4.751535 4.200939 4.248524 10 N 9.343998 14.553708 11.586847 11.713157 11.624730 11 C 7.254942 5.491444 4.846729 4.597255 5.174351 12 C 5.560365 5.615800 4.974263 3.037933 3.743538 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018850 2.345450 3.633507 2.789473 2.479143 17 C 6.300817 1.344499 4.095220 4.176009 3.810434 18 C 7.038335 2.371536 3.629860 5.064834 4.817268 19 C 6.697900 3.616276 2.369882 4.881537 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800369 2.877276 2.392823 2.688777 22 C 1.770325 6.631966 4.189152 2.863390 2.976873 23 C 1.686710 8.355090 6.609420 4.428840 4.357954 24 C 2.559289 8.494371 6.074201 4.894457 4.864182 25 C 3.990160 9.714674 7.077527 6.353436 6.299853 26 C 4.678321 10.780819 8.432084 7.298180 7.209888 27 C 6.056615 11.954279 9.446304 8.638192 8.542791 28 C 6.761472 12.167599 9.300131 9.129927 9.053250 29 C 6.313117 11.240663 8.095698 8.401744 8.354755 30 C 5.005045 9.988020 6.893926 7.018712 6.987724 31 C 8.185464 13.474487 10.544045 10.554461 10.470597 32 H 8.299340 5.783229 5.418797 5.614545 6.129815 33 H 4.998359 5.999736 5.571270 2.733757 3.436549 34 H 4.727751 2.553131 4.533223 2.445680 1.975044 35 H 8.022205 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208854 3.374674 3.653032 37 H 2.419919 9.119162 7.677192 5.200578 5.084312 38 H 4.389066 10.812189 8.817693 7.140879 7.037293 39 H 6.743097 12.805263 10.473010 9.421049 9.308703 40 H 7.148502 11.603041 8.227708 9.034591 9.001422 41 H 4.958648 9.327627 5.952219 6.590139 6.592758 42 H 4.932650 6.229568 2.322682 3.301710 4.062094 43 H 3.922628 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935828 6.035555 0.000000 10 N 15.565082 14.363223 13.535503 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798544 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387381 2.478443 3.777676 11.369095 15 C 4.483511 3.303910 2.948105 4.632349 12.042538 16 C 4.463550 3.851725 3.561362 5.553270 12.878061 17 C 5.171866 4.474298 4.550285 6.586837 13.652185 18 C 5.876934 4.697266 5.042644 6.827025 13.624256 19 C 5.854336 4.226517 4.602382 6.121894 12.871629 20 C 5.189082 3.492227 3.579963 5.031797 12.097833 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742133 5.841307 4.853710 1.340050 8.896628 23 C 8.464717 7.974435 6.819449 2.304577 7.768996 24 C 8.872238 8.023581 7.007091 1.339337 6.856053 25 C 10.294595 9.331484 8.370365 2.436388 5.385378 26 C 11.290512 10.497977 9.456720 3.715768 4.829081 27 C 12.609339 11.719686 10.723716 4.856651 3.506385 28 C 13.016550 11.902438 11.022963 5.057337 2.591653 29 C 12.170096 10.893293 10.112864 4.213148 3.509165 30 C 10.800822 9.571881 8.762043 2.828602 4.830296 31 C 14.420518 13.253688 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437667 33 H 2.150118 3.232440 2.133300 6.588496 14.014626 34 H 4.277655 4.211286 3.686126 5.762596 13.109356 35 H 6.717975 5.603383 6.057390 7.740377 14.272603 36 H 6.272697 4.752949 4.177879 2.555496 9.723018 37 H 9.182676 8.872572 7.665649 3.341613 7.708178 38 H 11.137355 10.558532 9.431925 4.075384 5.628036 39 H 13.407446 12.625569 11.581736 5.820454 3.487425 40 H 12.668295 11.238210 10.563709 4.851491 3.491761 41 H 10.205707 8.824078 8.119697 2.464676 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992086 43 H 3.978746 3.228538 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769659 2.560710 1.565043 0.000000 16 C 4.338632 3.967129 3.593591 2.566605 1.398186 17 C 4.837184 4.968772 4.736349 3.837540 2.399219 18 C 5.236752 5.727879 5.118608 4.366369 2.801340 19 C 5.064021 5.561362 4.439494 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523021 3.577741 2.567447 3.604792 23 C 8.823940 7.182673 5.640569 4.728964 5.828509 24 C 9.024815 7.610194 5.689059 4.789558 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019672 26 C 11.497069 10.004216 8.128205 7.292211 8.227055 27 C 12.762686 11.326794 9.363285 8.551488 9.422390 28 C 13.026413 11.765659 9.620939 8.834877 9.575746 29 C 12.065287 10.961036 8.701240 7.931403 8.566802 30 C 10.722106 9.590840 7.360331 6.558347 7.236954 31 C 14.399846 13.173554 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483178 3.737016 3.829957 2.795546 2.180507 35 H 6.035778 6.692348 6.195194 5.450042 3.885440 36 H 5.947797 5.249886 2.898852 2.193792 2.665980 37 H 9.650103 7.900619 6.552528 5.674573 6.790129 38 H 11.470721 9.839960 8.172712 7.338905 8.365191 39 H 13.631170 12.112333 10.244846 9.439312 10.353799 40 H 12.455317 11.501166 9.152758 8.425724 8.940021 41 H 10.015930 9.046870 6.723177 5.946538 6.502533 42 H 3.741557 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768327 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538723 4.670937 4.970327 4.256546 2.987648 22 C 4.474618 5.641418 6.060489 5.462001 4.277781 23 C 6.407849 7.592252 8.189985 7.757741 6.643652 24 C 6.517459 7.594276 7.959652 7.360593 6.286515 25 C 7.820762 8.806670 9.051003 8.393172 7.398448 26 C 8.937034 9.957510 10.295995 9.709501 8.708146 27 C 10.161812 11.118401 11.365200 10.735917 9.791801 28 C 10.402945 11.258888 11.334104 10.610894 9.747316 29 C 9.468056 10.261419 10.221457 9.425537 8.602030 30 C 8.144008 8.995801 9.024501 8.245399 7.352390 31 C 11.762107 12.569383 12.582932 11.841169 11.030533 32 H 4.994007 5.232324 5.484345 5.383683 5.082659 33 H 4.294106 5.439471 6.345965 6.230624 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891404 2.682006 37 H 7.263308 8.452342 9.129283 8.769129 7.671556 38 H 8.978534 10.067070 10.544718 10.047089 9.003625 39 H 11.040996 12.020768 12.328394 11.742671 10.788411 40 H 9.887686 10.583961 10.403021 9.542591 8.809220 41 H 7.483456 8.268550 8.183022 7.328573 6.472438 42 H 4.064223 5.020080 5.104666 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729671 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470383 5.546247 4.968858 3.756113 2.421038 30 C 5.104666 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620883 5.694123 4.223440 32 H 6.596906 7.811436 9.860513 10.016242 11.359710 33 H 4.653271 5.286629 6.634094 7.234625 8.680106 34 H 3.870444 4.582415 6.217922 6.558610 7.926464 35 H 6.000600 7.046094 9.119497 8.855514 9.882819 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941650 38 H 6.209236 4.845877 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652971 3.404579 40 H 6.950937 6.187926 5.914541 4.624443 3.405366 41 H 4.472439 3.771623 4.066815 2.666870 2.148453 42 H 2.698382 3.901786 6.112927 5.920514 7.114297 43 H 2.777342 3.505477 5.240666 5.412083 6.726026 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500430 13.749550 13.964539 12.959593 11.630838 33 H 9.535365 10.886264 11.441275 10.746806 9.377302 34 H 8.927058 10.207510 10.589831 9.768858 8.424970 35 H 11.122133 12.143704 12.059146 10.931332 9.791074 36 H 6.254359 7.325167 7.312271 6.219059 4.920522 37 H 2.886674 4.220067 5.268322 5.306647 4.317285 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320616 9.469734 9.576160 8.553780 7.267126 43 H 7.738715 8.987953 9.342332 8.528644 7.203489 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859958 4.163398 0.000000 34 H 11.975920 5.211656 3.837775 0.000000 35 H 13.263185 6.136683 7.332022 4.263156 0.000000 36 H 8.629113 6.780609 5.430800 4.509918 5.818788 37 H 6.600103 10.702231 7.246464 6.963582 10.042272 38 H 4.577257 12.504132 9.267425 8.838219 11.399781 39 H 2.671444 14.637292 11.605970 11.018091 13.107230 40 H 2.674208 13.299222 11.374060 10.289252 11.054644 41 H 4.595268 10.878911 8.945060 7.879082 8.937703 42 H 10.898839 4.583465 3.831372 4.534614 6.143609 43 H 10.716429 5.131479 2.763153 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611116 2.214121 0.000000 39 H 8.327165 4.662698 2.451956 0.000000 40 H 6.541638 6.332079 4.959925 4.304430 0.000000 41 H 4.109034 4.800553 4.301304 4.958711 2.479728 42 H 2.672822 7.088576 8.495644 10.404735 8.888826 43 H 3.319245 6.071379 7.703032 9.812221 9.057396 41 42 43 41 H 0.000000 42 H 6.523289 0.000000 43 H 6.685847 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278797407 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000002 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2515. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2313 1646. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2515. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2164 1833. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000860 0.000000105 0.000000336 2 9 -0.000001277 -0.000001456 0.000000635 3 9 -0.000001264 0.000000004 -0.000000506 4 8 0.000000047 -0.000000062 0.000000067 5 1 0.000000103 -0.000000343 0.000000322 6 7 -0.000000839 0.000000244 -0.000000543 7 7 -0.000001254 0.000000294 -0.000000770 8 7 -0.000000723 0.000000352 -0.000000574 9 7 0.000000407 0.000000071 0.000000086 10 7 0.000001738 0.000000441 0.000000343 11 6 -0.000001306 0.000000207 -0.000000700 12 6 -0.000000491 0.000000302 -0.000000479 13 6 -0.000000508 0.000000427 -0.000000524 14 6 -0.000000351 -0.000000023 -0.000000148 15 6 -0.000000780 -0.000000477 0.000000032 16 6 -0.000000857 -0.000000752 0.000000232 17 6 -0.000001288 -0.000001113 0.000000362 18 6 -0.000001749 -0.000001236 0.000000147 19 6 -0.000001732 -0.000000456 -0.000000138 20 6 -0.000001238 -0.000000494 -0.000000175 21 6 -0.000000197 0.000000065 -0.000000113 22 6 0.000000313 0.000000137 0.000000062 23 6 0.000001238 0.000000230 0.000000334 24 6 0.000000917 0.000000211 0.000000190 25 6 0.000001110 0.000000230 0.000000249 26 6 0.000001653 0.000000354 0.000000349 27 6 0.000001819 0.000000270 0.000000412 28 6 0.000001440 0.000000334 0.000000260 29 6 0.000000904 0.000000346 0.000000065 30 6 0.000000745 0.000000172 0.000000093 31 6 0.000001554 0.000000463 0.000000487 32 1 -0.000001679 0.000000146 -0.000000815 33 1 -0.000000078 0.000000367 -0.000000323 34 1 -0.000000520 -0.000000770 0.000000406 35 1 -0.000002017 -0.000001402 0.000000308 36 1 -0.000000478 0.000000090 -0.000000279 37 1 0.000001652 0.000000250 0.000000483 38 1 0.000001923 0.000000368 0.000000537 39 1 0.000002206 0.000000434 0.000000594 40 1 0.000000602 0.000000279 0.000000056 41 1 0.000000316 0.000000177 0.000000009 42 1 -0.000000776 0.000000526 -0.000000749 43 1 -0.000000146 0.000000691 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002206 RMS 0.000000775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000029 Search for a local minimum. Step number 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 58 Trust test= 0.00D+00 RLast= 1.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00287 0.00430 0.00466 0.00654 Eigenvalues --- 0.01158 0.01513 0.01571 0.01691 0.01797 Eigenvalues --- 0.01833 0.01861 0.01907 0.02043 0.02072 Eigenvalues --- 0.02075 0.02105 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02192 0.02211 0.02217 0.02273 Eigenvalues --- 0.02330 0.02419 0.02479 0.02501 0.02531 Eigenvalues --- 0.02619 0.03981 0.04349 0.04755 0.05152 Eigenvalues --- 0.05527 0.06368 0.06566 0.07086 0.07312 Eigenvalues --- 0.07678 0.08393 0.09373 0.11984 0.12705 Eigenvalues --- 0.15177 0.15730 0.15823 0.15938 0.15951 Eigenvalues --- 0.15995 0.16006 0.16007 0.16034 0.16157 Eigenvalues --- 0.16252 0.16505 0.18807 0.21082 0.22029 Eigenvalues --- 0.22582 0.22961 0.23029 0.23685 0.23715 Eigenvalues --- 0.23872 0.24284 0.24654 0.24808 0.24964 Eigenvalues --- 0.25054 0.25199 0.25733 0.25885 0.26356 Eigenvalues --- 0.27518 0.28912 0.32167 0.33543 0.34339 Eigenvalues --- 0.34457 0.34852 0.34975 0.35239 0.35334 Eigenvalues --- 0.35368 0.35398 0.35444 0.35569 0.35823 Eigenvalues --- 0.35838 0.35968 0.36336 0.37134 0.40361 Eigenvalues --- 0.40669 0.40968 0.41352 0.42091 0.42483 Eigenvalues --- 0.43219 0.44434 0.44834 0.45635 0.45933 Eigenvalues --- 0.46424 0.46652 0.46986 0.47376 0.48958 Eigenvalues --- 0.49425 0.51060 0.51666 0.52442 0.52565 Eigenvalues --- 0.53765 0.54422 0.55280 0.56556 0.57169 Eigenvalues --- 0.60134 0.66764 1.27047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.67423262D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.45947363D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92360 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64821 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 -0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09584 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13262 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.555314D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197580 5.351219 7.723072 2 9 0 -0.351455 7.412400 1.488969 3 9 0 2.969405 10.153666 4.811158 4 8 0 2.744506 5.923781 5.048024 5 1 0 1.798219 5.735786 4.992918 6 7 0 5.145894 6.096520 1.610926 7 7 0 4.904095 8.155163 2.515768 8 7 0 4.750343 7.200300 3.458156 9 7 0 1.890986 7.721233 8.747829 10 7 0 -0.116471 9.160989 15.935325 11 6 0 5.139592 7.442884 1.429928 12 6 0 4.892687 5.982987 2.900735 13 6 0 4.428736 7.546253 4.818427 14 6 0 2.933039 7.315285 5.139482 15 6 0 2.023396 8.094938 4.132480 16 6 0 1.200372 7.391787 3.247531 17 6 0 0.433756 8.101285 2.335468 18 6 0 0.406887 9.497980 2.325307 19 6 0 1.252959 10.178784 3.177291 20 6 0 2.057627 9.486814 4.038911 21 6 0 2.582361 7.838041 6.474529 22 6 0 2.215822 7.116936 7.596725 23 6 0 1.756131 5.499256 9.344244 24 6 0 1.640007 6.842448 9.726895 25 6 0 1.265420 7.317473 11.067664 26 6 0 1.061427 6.429078 12.131479 27 6 0 0.705802 6.899095 13.385337 28 6 0 0.549579 8.275699 13.592398 29 6 0 0.753396 9.173304 12.535705 30 6 0 1.108289 8.692876 11.286391 31 6 0 0.182248 8.764377 14.884817 32 1 0 5.319712 7.913506 0.472831 33 1 0 4.804476 5.067709 3.467802 34 1 0 1.182461 6.309117 3.206043 35 1 0 -0.322596 9.997915 1.688787 36 1 0 2.599826 8.915535 6.602661 37 1 0 1.593510 4.616949 9.948371 38 1 0 1.182701 5.360141 11.993181 39 1 0 0.549799 6.207027 14.205490 40 1 0 0.632127 10.238553 12.699456 41 1 0 1.267571 9.378796 10.462029 42 1 0 4.684215 8.594210 4.960697 43 1 0 5.018567 6.927904 5.499757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043443 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946497 4.242477 0.000000 5 H 2.785879 4.439571 4.574098 0.966353 0.000000 6 N 6.826885 5.653959 5.607051 4.196444 4.772308 7 N 6.504103 5.406184 3.606364 4.006896 4.651466 8 N 5.303321 5.472753 3.704690 2.860169 3.635290 9 N 2.600210 7.603615 4.751536 4.200939 4.248525 10 N 9.343997 14.553693 11.586851 11.713156 11.624729 11 C 7.254941 5.491449 4.846728 4.597253 5.174347 12 C 5.560366 5.615810 4.974263 3.037933 3.743537 13 C 4.270035 5.826958 2.988027 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522243 3.618553 2.365142 2.464171 2.521241 16 C 5.018845 2.345450 3.633507 2.789474 2.479140 17 C 6.300812 1.344499 4.095220 4.176009 3.810432 18 C 7.038329 2.371536 3.629859 5.064834 4.817267 19 C 6.697897 3.616276 2.369882 4.881537 4.830533 20 C 5.540377 4.075423 1.368354 3.766340 3.879129 21 C 2.809128 5.800366 2.877277 2.392823 2.688778 22 C 1.770325 6.631960 4.189153 2.863390 2.976874 23 C 1.686710 8.355081 6.609420 4.428839 4.357953 24 C 2.559288 8.494362 6.074202 4.894456 4.864182 25 C 3.990159 9.714664 7.077529 6.353435 6.299853 26 C 4.678320 10.780825 8.432083 7.298179 7.209894 27 C 6.056613 11.954282 9.446305 8.638191 8.542796 28 C 6.761470 12.167586 9.300134 9.129927 9.053249 29 C 6.313116 11.240634 8.095704 8.401743 8.354749 30 C 5.005044 9.987990 6.893931 7.018712 6.987717 31 C 8.185462 13.474473 10.544049 10.554461 10.470596 32 H 8.299339 5.783233 5.418795 5.614542 6.129810 33 H 4.998361 5.999749 5.571270 2.733759 3.436552 34 H 4.727746 2.553131 4.533223 2.445682 1.975041 35 H 8.022199 2.593385 4.539904 6.106567 5.794902 36 H 3.757855 6.092562 2.208854 3.374674 3.653033 37 H 2.419920 9.119152 7.677192 5.200578 5.084311 38 H 4.389065 10.812209 8.817689 7.140878 7.037304 39 H 6.743095 12.805276 10.473009 9.421049 9.308712 40 H 7.148502 11.603000 8.227716 9.034590 9.001412 41 H 4.958647 9.327581 5.952227 6.590138 6.592745 42 H 4.932653 6.229570 2.322679 3.301710 4.062093 43 H 3.922631 6.719992 3.883139 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010587 6.935828 6.035556 0.000000 10 N 15.565085 14.363227 13.535507 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523680 12 C 1.319322 2.206055 1.346414 6.798545 14.321030 13 C 3.592228 2.428781 1.439948 4.680918 12.118239 14 C 4.339680 3.387379 2.478442 3.777676 11.369096 15 C 4.483514 3.303909 2.948106 4.632346 12.042535 16 C 4.463556 3.851725 3.561366 5.553265 12.878053 17 C 5.171875 4.474299 4.550289 6.586831 13.652174 18 C 5.876943 4.697267 5.042648 6.827018 13.624245 19 C 5.854342 4.226518 4.602386 6.121890 12.871623 20 C 5.189085 3.492226 3.579965 5.031794 12.097832 21 C 5.767081 4.600305 3.769001 2.378978 9.926759 22 C 6.742133 5.841306 4.853710 1.340050 8.896628 23 C 8.464716 7.974435 6.819450 2.304577 7.768994 24 C 8.872237 8.023581 7.007092 1.339337 6.856052 25 C 10.294595 9.331485 8.370366 2.436388 5.385378 26 C 11.290505 10.497970 9.456713 3.715766 4.829082 27 C 12.609334 11.719681 10.723710 4.856650 3.506385 28 C 13.016551 11.902441 11.022966 5.057337 2.591653 29 C 12.170104 10.893304 10.112875 4.213149 3.509165 30 C 10.800830 9.571892 8.762055 2.828604 4.830296 31 C 14.420521 13.253693 12.404935 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437671 33 H 2.150118 3.232440 2.133300 6.588497 14.014628 34 H 4.277662 4.211286 3.686130 5.762592 13.109348 35 H 6.717985 5.603386 6.057395 7.740369 14.272589 36 H 6.272697 4.752949 4.177879 2.555496 9.723021 37 H 9.182677 8.872572 7.665651 3.341612 7.708174 38 H 11.137341 10.558517 9.431909 4.075381 5.628036 39 H 13.407436 12.625559 11.581725 5.820453 3.487425 40 H 12.668308 11.238227 10.563727 4.851493 3.491761 41 H 10.205722 8.824096 8.119716 2.464680 5.649777 42 H 4.203875 2.493750 2.050607 4.786083 11.992093 43 H 3.978745 3.228538 2.077084 4.578330 11.842988 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517258 0.000000 14 C 4.318096 3.259943 1.547105 0.000000 15 C 4.176080 3.769663 2.560710 1.565043 0.000000 16 C 4.338635 3.967137 3.593593 2.566606 1.398186 17 C 4.837188 4.968781 4.736351 3.837540 2.399219 18 C 5.236757 5.727887 5.118609 4.366369 2.801340 19 C 5.064025 5.561368 4.439495 3.856487 2.418342 20 C 4.525810 4.648636 3.161579 2.587111 1.395438 21 C 5.669531 4.642287 2.497382 1.476007 2.421493 22 C 6.832574 5.523021 3.577743 2.567447 3.604789 23 C 8.823940 7.182673 5.640571 4.728964 5.828505 24 C 9.024815 7.610194 5.689061 4.789557 5.745710 25 C 10.388017 9.035300 7.007987 6.158270 7.019669 26 C 11.497062 10.004208 8.128197 7.292209 8.227056 27 C 12.762681 11.326788 9.363280 8.551486 9.422391 28 C 13.026415 11.765661 9.620942 8.834878 9.575743 29 C 12.065296 10.961045 8.701253 7.931405 8.566794 30 C 10.722115 9.590849 7.360344 6.558349 7.236946 31 C 14.399849 13.173556 10.993121 10.229284 10.929351 32 H 1.081648 3.131129 4.451170 5.275577 4.928656 33 H 3.147490 1.080315 2.847551 3.368738 4.164170 34 H 4.483180 3.737024 3.829959 2.795547 2.180507 35 H 6.035784 6.692357 6.195196 5.450042 3.885440 36 H 5.947797 5.249886 2.898852 2.193792 2.665979 37 H 9.650104 7.900621 6.552531 5.674572 6.790125 38 H 11.470707 9.839944 8.172694 7.338900 8.365195 39 H 13.631161 12.112323 10.244835 9.439310 10.353802 40 H 12.455331 11.501180 9.152778 8.425728 8.940011 41 H 10.015945 9.046886 6.723201 5.946542 6.502519 42 H 3.741557 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768326 1.092916 2.151578 3.493202 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788378 2.386580 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538721 4.670935 4.970325 4.256544 2.987647 22 C 4.474614 5.641413 6.060484 5.461998 4.277779 23 C 6.407843 7.592245 8.189977 7.757737 6.643650 24 C 6.517454 7.594268 7.959644 7.360588 6.286512 25 C 7.820756 8.806661 9.050994 8.393166 7.398446 26 C 8.937038 9.957514 10.295999 9.709504 8.708147 27 C 10.161814 11.118403 11.365202 10.735919 9.791803 28 C 10.402937 11.258878 11.334094 10.610888 9.747314 29 C 9.468039 10.261396 10.221434 9.425522 8.602024 30 C 8.143990 8.995777 9.024477 8.245384 7.352383 31 C 11.762100 12.569372 12.582922 11.841163 11.030532 32 H 4.994008 5.232327 5.484348 5.383686 5.082659 33 H 4.294115 5.439482 6.345974 6.230631 5.234486 34 H 1.083613 2.128457 3.397949 3.870416 3.399609 35 H 3.397207 2.141838 1.089605 2.175024 3.383751 36 H 3.941722 4.854256 4.841898 3.891402 2.682005 37 H 7.263301 8.452333 9.129274 8.769123 7.671552 38 H 8.978546 10.067086 10.544733 10.047098 9.003629 39 H 11.041004 12.020779 12.328404 11.742678 10.788414 40 H 9.887662 10.583928 10.402988 9.542570 8.809211 41 H 7.483428 8.268512 8.182984 7.328547 6.472426 42 H 4.064224 5.020081 5.104666 4.179107 2.923251 43 H 4.457165 5.692982 6.160358 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604288 2.552819 1.470927 0.000000 26 C 6.024907 4.729669 3.019248 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329865 5.216437 4.264430 2.793727 29 C 6.470386 5.546248 4.968856 3.756113 2.421038 30 C 5.104669 4.162193 3.793526 2.477667 1.401523 31 C 8.794975 7.743757 6.620881 5.694123 4.223440 32 H 6.596906 7.811435 9.860511 10.016241 11.359711 33 H 4.653272 5.286631 6.634095 7.234626 8.680107 34 H 3.870442 4.582411 6.217916 6.558604 7.926458 35 H 6.000596 7.046087 9.119489 8.855505 9.882808 36 H 1.085226 2.090594 4.460837 3.870372 4.926530 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209232 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058447 4.652970 3.404579 40 H 6.950942 6.187928 5.914539 4.624443 3.405366 41 H 4.472444 3.771626 4.066813 2.666870 2.148453 42 H 2.698383 3.901788 6.112929 5.920517 7.114300 43 H 2.777342 3.505480 5.240669 5.412085 6.726029 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716361 32 H 12.500424 13.749546 13.964541 12.959601 11.630846 33 H 9.535357 10.886258 11.441276 10.746815 9.377311 34 H 8.927062 10.207512 10.589823 9.768841 8.424952 35 H 11.122138 12.143706 12.059133 10.931303 9.791045 36 H 6.254356 7.325166 7.312273 6.219064 4.920527 37 H 2.886673 4.220065 5.268318 5.306643 4.317282 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320607 9.469728 9.576165 8.553797 7.267144 43 H 7.738703 8.987945 9.342337 8.528662 7.203508 31 32 33 34 35 31 C 0.000000 32 H 15.323931 0.000000 33 H 12.859960 4.163398 0.000000 34 H 11.975912 5.211656 3.837786 0.000000 35 H 13.263171 6.136689 7.332032 4.263156 0.000000 36 H 8.629116 6.780609 5.430800 4.509917 5.818785 37 H 6.600099 10.702231 7.246466 6.963575 10.042261 38 H 4.577257 12.504119 9.267408 8.838232 11.399799 39 H 2.671445 14.637284 11.605958 11.018100 13.107242 40 H 2.674208 13.299235 11.374074 10.289228 11.054603 41 H 4.595268 10.878925 8.945076 7.879055 8.937658 42 H 10.898845 4.583465 3.831372 4.534616 6.143610 43 H 10.716434 5.131479 2.763151 4.512175 7.244065 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611110 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541646 6.332074 4.959925 4.304430 0.000000 41 H 4.109043 4.800549 4.301304 4.958711 2.479728 42 H 2.672822 7.088580 8.495624 10.404722 8.888851 43 H 3.319244 6.071384 7.703006 9.812204 9.057424 41 42 43 41 H 0.000000 42 H 6.523319 0.000000 43 H 6.685880 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168467 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5279684222 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2165. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2873 1737. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2165. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-15 for 1948 1832. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000891 0.000000118 0.000000232 2 9 -0.000001277 -0.000001447 0.000000633 3 9 -0.000001352 -0.000000055 -0.000000552 4 8 0.000000080 -0.000000041 0.000000051 5 1 0.000000061 -0.000000371 0.000000326 6 7 -0.000000877 0.000000227 -0.000000571 7 7 -0.000001233 0.000000241 -0.000000713 8 7 -0.000000742 0.000000346 -0.000000582 9 7 0.000000430 0.000000199 -0.000000034 10 7 0.000001739 0.000000445 0.000000357 11 6 -0.000001281 0.000000220 -0.000000724 12 6 -0.000000466 0.000000370 -0.000000444 13 6 -0.000000514 0.000000412 -0.000000581 14 6 -0.000000360 0.000000089 -0.000000128 15 6 -0.000000890 -0.000000337 -0.000000087 16 6 -0.000000803 -0.000000732 0.000000307 17 6 -0.000001259 -0.000001065 0.000000353 18 6 -0.000001669 -0.000001051 0.000000229 19 6 -0.000001693 -0.000000966 -0.000000083 20 6 -0.000001269 -0.000000337 -0.000000223 21 6 -0.000000176 0.000000067 -0.000000168 22 6 0.000000298 0.000000109 0.000000059 23 6 0.000001243 0.000000124 0.000000360 24 6 0.000000910 0.000000211 0.000000268 25 6 0.000001090 0.000000286 0.000000253 26 6 0.000001610 0.000000311 0.000000486 27 6 0.000001762 0.000000508 0.000000493 28 6 0.000001427 0.000000356 0.000000330 29 6 0.000000888 0.000000207 0.000000249 30 6 0.000000729 0.000000275 0.000000146 31 6 0.000001635 0.000000354 0.000000207 32 1 -0.000001671 0.000000145 -0.000000820 33 1 -0.000000076 0.000000365 -0.000000329 34 1 -0.000000520 -0.000000767 0.000000398 35 1 -0.000002004 -0.000001422 0.000000303 36 1 -0.000000476 0.000000087 -0.000000266 37 1 0.000001644 0.000000153 0.000000554 38 1 0.000001920 0.000000306 0.000000514 39 1 0.000002211 0.000000434 0.000000546 40 1 0.000000625 0.000000249 0.000000030 41 1 0.000000340 0.000000180 -0.000000022 42 1 -0.000000786 0.000000510 -0.000000741 43 1 -0.000000138 0.000000687 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002211 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000031 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 59 DE= 1.18D-11 DEPred=-3.56D-12 R=-3.33D+00 Trust test=-3.33D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00282 0.00431 0.00437 0.00656 Eigenvalues --- 0.01160 0.01517 0.01556 0.01693 0.01800 Eigenvalues --- 0.01831 0.01836 0.01910 0.02042 0.02073 Eigenvalues --- 0.02075 0.02109 0.02138 0.02144 0.02178 Eigenvalues --- 0.02183 0.02192 0.02211 0.02217 0.02290 Eigenvalues --- 0.02330 0.02419 0.02480 0.02502 0.02531 Eigenvalues --- 0.02615 0.03976 0.04344 0.04757 0.05154 Eigenvalues --- 0.05529 0.06362 0.06566 0.07096 0.07308 Eigenvalues --- 0.07679 0.08394 0.09372 0.11993 0.12722 Eigenvalues --- 0.15207 0.15722 0.15830 0.15936 0.15952 Eigenvalues --- 0.15996 0.16006 0.16008 0.16032 0.16154 Eigenvalues --- 0.16236 0.16492 0.18840 0.21050 0.22031 Eigenvalues --- 0.22582 0.22967 0.23031 0.23669 0.23721 Eigenvalues --- 0.23864 0.24275 0.24654 0.24805 0.24954 Eigenvalues --- 0.25049 0.25206 0.25747 0.25888 0.26356 Eigenvalues --- 0.27539 0.28916 0.32245 0.33581 0.34339 Eigenvalues --- 0.34406 0.34850 0.34975 0.35237 0.35337 Eigenvalues --- 0.35368 0.35402 0.35448 0.35570 0.35808 Eigenvalues --- 0.35846 0.35971 0.36267 0.37080 0.40330 Eigenvalues --- 0.40552 0.40906 0.41342 0.42120 0.42487 Eigenvalues --- 0.43209 0.44406 0.44959 0.45633 0.45968 Eigenvalues --- 0.46420 0.46657 0.47033 0.47427 0.48940 Eigenvalues --- 0.49495 0.51082 0.51695 0.52447 0.52506 Eigenvalues --- 0.53717 0.54471 0.55250 0.56633 0.57269 Eigenvalues --- 0.60141 0.66828 1.27056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-9.07612435D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.19725726D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 -0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92360 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58327 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A42 2.13262 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86810 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76747 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.13685 -0.00000 0.00000 -0.00000 -0.00000 3.13685 D10 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D11 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10648 -0.00000 0.00000 -0.00000 -0.00000 -3.10648 D14 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D15 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D16 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D17 -3.13563 -0.00000 0.00000 -0.00000 -0.00000 -3.13563 D18 3.10427 -0.00000 0.00000 -0.00000 -0.00000 3.10427 D19 -0.03799 0.00000 0.00000 0.00000 0.00000 -0.03799 D20 1.78241 0.00000 0.00000 0.00001 0.00001 1.78242 D21 -0.33284 0.00000 0.00000 0.00001 0.00001 -0.33283 D22 -2.41164 0.00000 0.00000 0.00001 0.00001 -2.41164 D23 -1.31094 0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85699 -0.00000 0.00000 0.00001 0.00001 2.85700 D25 0.77819 0.00000 0.00000 0.00001 0.00001 0.77819 D26 0.00938 -0.00000 0.00000 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-3.13978 D63 -3.10815 -0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 -0.00000 0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 -0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 0.00000 0.00000 -0.04026 D68 3.03535 0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08478 -0.00000 0.00000 -0.00000 -0.00000 0.08478 D72 -3.11467 -0.00000 0.00000 -0.00000 -0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 -0.00000 0.00000 -0.00001 -0.00001 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08501 -0.00000 0.00000 -0.00005 -0.00005 -3.08506 D80 0.05690 -0.00000 0.00000 -0.00005 -0.00005 0.05685 D81 0.06757 -0.00000 0.00000 -0.00005 -0.00005 0.06752 D82 -3.07371 -0.00000 0.00000 -0.00005 -0.00005 -3.07376 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00001 -0.00001 -3.13414 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 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=-5.103392D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197591 5.351218 7.723076 2 9 0 -0.351444 7.412375 1.488955 3 9 0 2.969379 10.153668 4.811158 4 8 0 2.744509 5.923782 5.048026 5 1 0 1.798223 5.735780 4.992921 6 7 0 5.145898 6.096534 1.610929 7 7 0 4.904095 8.155177 2.515772 8 7 0 4.750341 7.200312 3.458159 9 7 0 1.890980 7.721231 8.747830 10 7 0 -0.116460 9.160992 15.935329 11 6 0 5.139596 7.442899 1.429932 12 6 0 4.892688 5.983000 2.900737 13 6 0 4.428730 7.546264 4.818429 14 6 0 2.933033 7.315288 5.139483 15 6 0 2.023389 8.094933 4.132477 16 6 0 1.200374 7.391775 3.247525 17 6 0 0.433757 8.101267 2.335456 18 6 0 0.406879 9.497961 2.325293 19 6 0 1.252942 10.178772 3.177280 20 6 0 2.057611 9.486809 4.038906 21 6 0 2.582351 7.838042 6.474529 22 6 0 2.215820 7.116935 7.596726 23 6 0 1.756143 5.499254 9.344249 24 6 0 1.640008 6.842446 9.726897 25 6 0 1.265421 7.317472 11.067667 26 6 0 1.061381 6.429074 12.131471 27 6 0 0.705758 6.899092 13.385329 28 6 0 0.549585 8.275700 13.592402 29 6 0 0.753449 9.173308 12.535720 30 6 0 1.108340 8.692879 11.286405 31 6 0 0.182256 8.764379 14.884820 32 1 0 5.319719 7.913522 0.472837 33 1 0 4.804477 5.067721 3.467803 34 1 0 1.182472 6.309105 3.206038 35 1 0 -0.322602 9.997891 1.688766 36 1 0 2.599808 8.915537 6.602660 37 1 0 1.593534 4.616946 9.948378 38 1 0 1.182611 5.360134 11.993163 39 1 0 0.549717 6.207022 14.205473 40 1 0 0.632220 10.238560 12.699480 41 1 0 1.267657 9.378801 10.462052 42 1 0 4.684202 8.594223 4.960699 43 1 0 5.018563 6.927920 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043452 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574099 0.966353 0.000000 6 N 6.826884 5.653945 5.607052 4.196445 4.772310 7 N 6.504103 5.406182 3.606368 4.006900 4.651472 8 N 5.303320 5.472747 3.704692 2.860170 3.635292 9 N 2.600210 7.603626 4.751535 4.200939 4.248524 10 N 9.343998 14.553714 11.586846 11.713157 11.624731 11 C 7.254942 5.491443 4.846731 4.597256 5.174352 12 C 5.560364 5.615796 4.974263 3.037932 3.743536 13 C 4.270032 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521243 16 C 5.018852 2.345450 3.633508 2.789473 2.479143 17 C 6.300819 1.344499 4.095220 4.176009 3.810435 18 C 7.038337 2.371536 3.629860 5.064834 4.817269 19 C 6.697902 3.616276 2.369882 4.881537 4.830534 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800371 2.877276 2.392823 2.688777 22 C 1.770325 6.631968 4.189152 2.863390 2.976874 23 C 1.686710 8.355094 6.609419 4.428840 4.357954 24 C 2.559289 8.494374 6.074201 4.894456 4.864182 25 C 3.990160 9.714679 7.077527 6.353436 6.299854 26 C 4.678321 10.780821 8.432084 7.298180 7.209888 27 C 6.056615 11.954282 9.446304 8.638192 8.542791 28 C 6.761472 12.167605 9.300130 9.129927 9.053251 29 C 6.313117 11.240671 8.095697 8.401744 8.354757 30 C 5.005045 9.988028 6.893925 7.018712 6.987726 31 C 8.185464 13.474493 10.544043 10.554461 10.470598 32 H 8.299340 5.783229 5.418799 5.614546 6.129817 33 H 4.998357 5.999731 5.571270 2.733754 3.436546 34 H 4.727752 2.553131 4.533223 2.445680 1.975045 35 H 8.022209 2.593386 4.539904 6.106567 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653033 37 H 2.419919 9.119167 7.677192 5.200578 5.084313 38 H 4.389067 10.812188 8.817693 7.140879 7.037292 39 H 6.743097 12.805264 10.473010 9.421049 9.308703 40 H 7.148503 11.603051 8.227706 9.034591 9.001424 41 H 4.958648 9.327637 5.952217 6.590139 6.592761 42 H 4.932650 6.229567 2.322682 3.301710 4.062094 43 H 3.922627 6.719988 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935828 6.035555 0.000000 10 N 15.565081 14.363222 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798543 14.321026 13 C 3.592228 2.428781 1.439948 4.680916 12.118232 14 C 4.339680 3.387382 2.478443 3.777675 11.369095 15 C 4.483510 3.303912 2.948104 4.632350 12.042539 16 C 4.463547 3.851726 3.561361 5.553273 12.878065 17 C 5.171863 4.474298 4.550283 6.586840 13.652190 18 C 5.876931 4.697266 5.042642 6.827028 13.624262 19 C 5.854334 4.226517 4.602381 6.121897 12.871633 20 C 5.189081 3.492228 3.579963 5.031798 12.097835 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853709 1.340050 8.896628 23 C 8.464716 7.974435 6.819448 2.304577 7.768996 24 C 8.872237 8.023581 7.007091 1.339337 6.856053 25 C 10.294594 9.331484 8.370364 2.436388 5.385378 26 C 11.290512 10.497978 9.456721 3.715768 4.829081 27 C 12.609339 11.719686 10.723716 4.856651 3.506385 28 C 13.016549 11.902437 11.022962 5.057337 2.591653 29 C 12.170094 10.893292 10.112861 4.213148 3.509165 30 C 10.800820 9.571880 8.762041 2.828602 4.830296 31 C 14.420517 13.253688 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437666 33 H 2.150117 3.232440 2.133300 6.588495 14.014624 34 H 4.277653 4.211286 3.686124 5.762598 13.109360 35 H 6.717971 5.603383 6.057388 7.740381 14.272612 36 H 6.272697 4.752950 4.177879 2.555495 9.723018 37 H 9.182675 8.872571 7.665648 3.341613 7.708179 38 H 11.137356 10.558534 9.431927 4.075384 5.628035 39 H 13.407446 12.625570 11.581736 5.820454 3.487425 40 H 12.668292 11.238208 10.563706 4.851491 3.491761 41 H 10.205705 8.824075 8.119693 2.464676 5.649777 42 H 4.203875 2.493748 2.050606 4.786080 11.992084 43 H 3.978747 3.228537 2.077084 4.578326 11.842979 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769658 2.560710 1.565043 0.000000 16 C 4.338632 3.967126 3.593590 2.566605 1.398186 17 C 4.837183 4.968768 4.736348 3.837540 2.399219 18 C 5.236751 5.727876 5.118607 4.366370 2.801340 19 C 5.064020 5.561360 4.439493 3.856486 2.418341 20 C 4.525809 4.648631 3.161579 2.587110 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832574 5.523020 3.577741 2.567447 3.604793 23 C 8.823940 7.182671 5.640568 4.728964 5.828510 24 C 9.024815 7.610193 5.689058 4.789558 5.745715 25 C 10.388016 9.035298 7.007984 6.158270 7.019674 26 C 11.497069 10.004216 8.128206 7.292211 8.227056 27 C 12.762686 11.326794 9.363286 8.551488 9.422391 28 C 13.026413 11.765658 9.620937 8.834877 9.575748 29 C 12.065286 10.961033 8.701237 7.931402 8.566804 30 C 10.722105 9.590837 7.360328 6.558347 7.236957 31 C 14.399845 13.173552 10.993115 10.229283 10.929356 32 H 1.081648 3.131129 4.451170 5.275580 4.928657 33 H 3.147490 1.080315 2.847551 3.368734 4.164163 34 H 4.483177 3.737012 3.829956 2.795546 2.180507 35 H 6.035775 6.692344 6.195193 5.450042 3.885440 36 H 5.947797 5.249885 2.898852 2.193792 2.665981 37 H 9.650103 7.900618 6.552527 5.674573 6.790130 38 H 11.470723 9.839961 8.172714 7.338906 8.365191 39 H 13.631171 12.112334 10.244847 9.439312 10.353799 40 H 12.455315 11.501162 9.152754 8.425724 8.940024 41 H 10.015928 9.046867 6.723173 5.946538 6.502536 42 H 3.741556 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768328 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670939 4.970329 4.256547 2.987649 22 C 4.474620 5.641420 6.060492 5.462004 4.277782 23 C 6.407851 7.592256 8.189988 7.757744 6.643654 24 C 6.517462 7.594279 7.959655 7.360596 6.286517 25 C 7.820765 8.806674 9.051007 8.393175 7.398450 26 C 8.937036 9.957512 10.295998 9.709504 8.708147 27 C 10.161814 11.118404 11.365203 10.735920 9.791803 28 C 10.402948 11.258893 11.334109 10.610898 9.747318 29 C 9.468060 10.261426 10.221464 9.425542 8.602032 30 C 8.144012 8.995808 9.024508 8.245405 7.352393 31 C 11.762111 12.569388 12.582938 11.841173 11.030535 32 H 4.994008 5.232324 5.484344 5.383682 5.082660 33 H 4.294101 5.439467 6.345961 6.230621 5.234479 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263311 8.452346 9.129287 8.769132 7.671557 38 H 8.978534 10.067070 10.544719 10.047090 9.003626 39 H 11.040997 12.020770 12.328397 11.742673 10.788412 40 H 9.887691 10.583969 10.403030 9.542597 8.809223 41 H 7.483462 8.268558 8.183031 7.328580 6.472442 42 H 4.064222 5.020078 5.104664 4.179105 2.923250 43 H 4.457162 5.692979 6.160356 5.490160 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729671 3.019249 2.507521 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470383 5.546247 4.968858 3.756113 2.421038 30 C 5.104665 4.162192 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596907 7.811437 9.860513 10.016242 11.359710 33 H 4.653270 5.286628 6.634092 7.234623 8.680105 34 H 3.870445 4.582416 6.217924 6.558612 7.926467 35 H 6.000602 7.046097 9.119502 8.855519 9.882825 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209237 4.845877 2.713861 2.746347 2.166696 39 H 8.158390 6.875999 5.058448 4.652971 3.404579 40 H 6.950936 6.187926 5.914541 4.624443 3.405366 41 H 4.472438 3.771623 4.066815 2.666870 2.148453 42 H 2.698382 3.901785 6.112926 5.920514 7.114296 43 H 2.777341 3.505476 5.240664 5.412081 6.726024 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500431 13.749551 13.964538 12.959592 11.630837 33 H 9.535365 10.886263 11.441273 10.746803 9.377299 34 H 8.927060 10.207512 10.589834 9.768862 8.424975 35 H 11.122137 12.143708 12.059154 10.931341 9.791084 36 H 6.254359 7.325167 7.312270 6.219058 4.920521 37 H 2.886674 4.220067 5.268322 5.306648 4.317286 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320617 9.469735 9.576158 8.553777 7.267123 43 H 7.738715 8.987953 9.342329 8.528639 7.203484 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859956 4.163398 0.000000 34 H 11.975923 5.211656 3.837770 0.000000 35 H 13.263192 6.136681 7.332017 4.263156 0.000000 36 H 8.629113 6.780610 5.430799 4.509918 5.818790 37 H 6.600104 10.702231 7.246461 6.963585 10.042277 38 H 4.577256 12.504134 9.267426 8.838219 11.399783 39 H 2.671444 14.637293 11.605970 11.018092 13.107233 40 H 2.674208 13.299220 11.374056 10.289258 11.054656 41 H 4.595268 10.878909 8.945056 7.879088 8.937715 42 H 10.898837 4.583464 3.831373 4.534612 6.143607 43 H 10.716426 5.131478 2.763154 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611117 2.214121 0.000000 39 H 8.327166 4.662698 2.451956 0.000000 40 H 6.541637 6.332079 4.959925 4.304430 0.000000 41 H 4.109033 4.800554 4.301304 4.958711 2.479728 42 H 2.672822 7.088575 8.495647 10.404736 8.888821 43 H 3.319245 6.071377 7.703035 9.812222 9.057390 41 42 43 41 H 0.000000 42 H 6.523284 0.000000 43 H 6.685840 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168471 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278157362 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000040 -0.000023 0.000012 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 4.44D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1784 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2711 2482. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000897 0.000000157 0.000000233 2 9 -0.000001268 -0.000001444 0.000000621 3 9 -0.000001329 -0.000000084 -0.000000580 4 8 0.000000084 -0.000000037 0.000000062 5 1 0.000000056 -0.000000342 0.000000324 6 7 -0.000000770 0.000000246 -0.000000563 7 7 -0.000001275 0.000000261 -0.000000777 8 7 -0.000000667 0.000000317 -0.000000622 9 7 0.000000435 0.000000173 -0.000000038 10 7 0.000001744 0.000000443 0.000000348 11 6 -0.000001331 0.000000257 -0.000000710 12 6 -0.000000568 0.000000351 -0.000000396 13 6 -0.000000538 0.000000402 -0.000000496 14 6 -0.000000363 0.000000038 -0.000000152 15 6 -0.000000778 -0.000000450 0.000000040 16 6 -0.000000867 -0.000000739 0.000000215 17 6 -0.000001271 -0.000001099 0.000000395 18 6 -0.000001623 -0.000001084 0.000000195 19 6 -0.000001733 -0.000000866 -0.000000109 20 6 -0.000001260 -0.000000258 -0.000000160 21 6 -0.000000174 0.000000052 -0.000000232 22 6 0.000000314 0.000000113 0.000000106 23 6 0.000001219 0.000000162 0.000000355 24 6 0.000000880 0.000000191 0.000000339 25 6 0.000001115 0.000000294 0.000000249 26 6 0.000001641 0.000000317 0.000000403 27 6 0.000001812 0.000000434 0.000000456 28 6 0.000001444 0.000000337 0.000000277 29 6 0.000000873 0.000000265 0.000000182 30 6 0.000000746 0.000000197 0.000000087 31 6 0.000001567 0.000000422 0.000000379 32 1 -0.000001671 0.000000140 -0.000000830 33 1 -0.000000087 0.000000357 -0.000000323 34 1 -0.000000536 -0.000000769 0.000000406 35 1 -0.000002044 -0.000001417 0.000000314 36 1 -0.000000489 0.000000099 -0.000000268 37 1 0.000001635 0.000000176 0.000000544 38 1 0.000001935 0.000000321 0.000000498 39 1 0.000002212 0.000000422 0.000000577 40 1 0.000000605 0.000000265 0.000000037 41 1 0.000000317 0.000000178 -0.000000023 42 1 -0.000000757 0.000000530 -0.000000751 43 1 -0.000000133 0.000000674 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 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 0.000000023 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 60 DE= 5.91D-12 DEPred=-5.10D-12 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00280 0.00433 0.00456 0.00660 Eigenvalues --- 0.01163 0.01514 0.01561 0.01691 0.01798 Eigenvalues --- 0.01833 0.01854 0.01917 0.02042 0.02072 Eigenvalues --- 0.02075 0.02104 0.02138 0.02144 0.02178 Eigenvalues --- 0.02183 0.02190 0.02211 0.02218 0.02283 Eigenvalues --- 0.02324 0.02421 0.02480 0.02501 0.02531 Eigenvalues --- 0.02624 0.03988 0.04349 0.04757 0.05156 Eigenvalues --- 0.05526 0.06354 0.06567 0.07078 0.07313 Eigenvalues --- 0.07676 0.08394 0.09379 0.11977 0.12713 Eigenvalues --- 0.15191 0.15728 0.15825 0.15937 0.15958 Eigenvalues --- 0.15995 0.16006 0.16007 0.16035 0.16160 Eigenvalues --- 0.16239 0.16496 0.18846 0.21076 0.22030 Eigenvalues --- 0.22583 0.22942 0.23029 0.23676 0.23746 Eigenvalues --- 0.23871 0.24272 0.24666 0.24823 0.24977 Eigenvalues --- 0.25059 0.25206 0.25758 0.25892 0.26355 Eigenvalues --- 0.27568 0.28916 0.32219 0.33581 0.34350 Eigenvalues --- 0.34377 0.34861 0.34976 0.35239 0.35341 Eigenvalues --- 0.35369 0.35400 0.35449 0.35570 0.35809 Eigenvalues --- 0.35858 0.35967 0.36321 0.37131 0.40351 Eigenvalues --- 0.40587 0.40975 0.41429 0.42041 0.42493 Eigenvalues --- 0.43213 0.44390 0.45063 0.45632 0.46003 Eigenvalues --- 0.46461 0.46658 0.47036 0.47460 0.48955 Eigenvalues --- 0.49559 0.51070 0.51674 0.52444 0.52533 Eigenvalues --- 0.53703 0.54416 0.55296 0.56609 0.57206 Eigenvalues --- 0.60148 0.66849 1.27053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-7.47621394D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.56299566D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09584 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 -0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00001 -0.00001 3.13473 D5 -2.86810 0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 0.00000 0.00000 -0.00000 -0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.13685 0.00000 0.00000 0.00000 0.00000 3.13685 D10 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D11 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10648 -0.00000 0.00000 -0.00000 -0.00000 -3.10648 D14 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D15 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D16 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D17 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D18 3.10427 0.00000 0.00000 0.00000 0.00000 3.10428 D19 -0.03799 -0.00000 0.00000 -0.00000 -0.00000 -0.03799 D20 1.78242 -0.00000 0.00000 -0.00000 -0.00000 1.78242 D21 -0.33283 -0.00000 0.00000 -0.00000 -0.00000 -0.33284 D22 -2.41164 -0.00000 0.00000 -0.00000 -0.00000 -2.41164 D23 -1.31093 0.00000 0.00000 -0.00000 -0.00000 -1.31094 D24 2.85700 -0.00000 0.00000 -0.00000 -0.00000 2.85699 D25 0.77819 0.00000 0.00000 -0.00000 -0.00000 0.77819 D26 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00954 -0.00000 0.00000 -0.00000 -0.00000 -0.00954 D29 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 -0.00000 -0.00000 1.14619 D31 -0.96776 -0.00000 0.00000 -0.00000 -0.00000 -0.96776 D32 -3.01125 0.00000 0.00000 -0.00000 -0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 0.00000 0.00000 -3.04700 D34 1.12223 -0.00000 0.00000 0.00000 0.00000 1.12223 D35 -0.92126 0.00000 0.00000 -0.00000 -0.00000 -0.92126 D36 -0.95802 0.00000 0.00000 0.00000 0.00000 -0.95802 D37 -3.07197 -0.00000 0.00000 0.00000 0.00000 -3.07197 D38 1.16773 0.00000 0.00000 -0.00000 -0.00000 1.16773 D39 -0.04576 0.00000 0.00000 -0.00000 -0.00000 -0.04576 D40 -3.12752 -0.00000 0.00000 -0.00000 -0.00000 -3.12752 D41 1.99850 0.00000 0.00000 -0.00000 -0.00000 1.99850 D42 -1.08325 -0.00000 0.00000 -0.00000 -0.00000 -1.08325 D43 -2.17921 0.00000 0.00000 -0.00000 -0.00000 -2.17921 D44 1.02222 0.00000 0.00000 -0.00000 -0.00000 1.02222 D45 0.09491 0.00000 0.00000 0.00000 0.00000 0.09492 D46 -3.03436 0.00000 0.00000 0.00000 0.00000 -3.03436 D47 -1.95968 0.00000 0.00000 0.00001 0.00001 -1.95968 D48 1.19423 0.00000 0.00000 0.00000 0.00000 1.19423 D49 2.22541 0.00000 0.00000 0.00001 0.00001 2.22541 D50 -0.90387 0.00000 0.00000 0.00000 0.00000 -0.90386 D51 -3.10682 0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 -0.00000 -0.00000 -0.02302 D54 3.05273 0.00000 0.00000 -0.00000 -0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 -0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 -0.00000 0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 0.00000 0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 -0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08478 0.00000 0.00000 -0.00000 -0.00000 0.08477 D72 -3.11467 0.00000 0.00000 -0.00000 -0.00000 -3.11468 D73 -3.06895 0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 0.00000 0.00000 -0.00000 -0.00000 0.01479 D75 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D76 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12867 0.00000 0.00000 0.00001 0.00001 -3.12866 D78 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D79 -3.08506 0.00000 0.00000 0.00007 0.00007 -3.08499 D80 0.05685 0.00000 0.00000 0.00007 0.00007 0.05692 D81 0.06752 0.00000 0.00000 0.00007 0.00007 0.06759 D82 -3.07376 0.00000 0.00000 0.00007 0.00007 -3.07369 D83 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00001 0.00001 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 0.00000 0.00000 -0.00001 -0.00001 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-7.904983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197569 5.351220 7.723071 2 9 0 -0.351436 7.412408 1.488940 3 9 0 2.969398 10.153667 4.811161 4 8 0 2.744488 5.923782 5.048023 5 1 0 1.798201 5.735790 4.992916 6 7 0 5.145894 6.096516 1.610936 7 7 0 4.904102 8.155159 2.515778 8 7 0 4.750339 7.200296 3.458164 9 7 0 1.890976 7.721233 8.747829 10 7 0 -0.116452 9.160985 15.935335 11 6 0 5.139601 7.442881 1.429939 12 6 0 4.892679 5.982983 2.900743 13 6 0 4.428726 7.546249 4.818434 14 6 0 2.933025 7.315287 5.139482 15 6 0 2.023392 8.094941 4.132473 16 6 0 1.200375 7.391793 3.247517 17 6 0 0.433768 8.101292 2.335446 18 6 0 0.406902 9.497986 2.325285 19 6 0 1.252968 10.178788 3.177277 20 6 0 2.057626 9.486818 4.038905 21 6 0 2.582345 7.838043 6.474528 22 6 0 2.215809 7.116937 7.596724 23 6 0 1.756126 5.499256 9.344245 24 6 0 1.640002 6.842448 9.726896 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061455 6.429078 12.131489 27 6 0 0.705835 6.899094 13.385348 28 6 0 0.549588 8.275696 13.592405 29 6 0 0.753378 9.173301 12.535706 30 6 0 1.108267 8.692874 11.286390 31 6 0 0.182262 8.764373 14.884825 32 1 0 5.319730 7.913502 0.472844 33 1 0 4.804460 5.067704 3.467808 34 1 0 1.182464 6.309123 3.206028 35 1 0 -0.322572 9.997924 1.688757 36 1 0 2.599809 8.915537 6.602660 37 1 0 1.593506 4.616949 9.948373 38 1 0 1.182749 5.360143 11.993194 39 1 0 0.549854 6.207027 14.205506 40 1 0 0.632092 10.238548 12.699453 41 1 0 1.267528 9.378793 10.462023 42 1 0 4.684207 8.594206 4.960705 43 1 0 5.018551 6.927899 5.499767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043459 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789773 4.946496 4.242477 0.000000 5 H 2.785882 4.439576 4.574098 0.966353 0.000000 6 N 6.826880 5.653945 5.607054 4.196445 4.772312 7 N 6.504099 5.406177 3.606369 4.006898 4.651470 8 N 5.303315 5.472745 3.704694 2.860170 3.635293 9 N 2.600210 7.603634 4.751535 4.200938 4.248525 10 N 9.343997 14.553730 11.586852 11.713156 11.624732 11 C 7.254937 5.491439 4.846732 4.597255 5.174352 12 C 5.560359 5.615798 4.974265 3.037933 3.743539 13 C 4.270027 5.826953 2.988030 2.349843 3.198103 14 C 3.327670 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018857 2.345450 3.633507 2.789473 2.479144 17 C 6.300825 1.344499 4.095220 4.176009 3.810436 18 C 7.038342 2.371536 3.629860 5.064834 4.817269 19 C 6.697905 3.616276 2.369882 4.881536 4.830533 20 C 5.540382 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800372 2.877276 2.392822 2.688777 22 C 1.770326 6.631974 4.189152 2.863389 2.976874 23 C 1.686710 8.355105 6.609420 4.428839 4.357957 24 C 2.559288 8.494386 6.074201 4.894455 4.864184 25 C 3.990159 9.714692 7.077529 6.353435 6.299855 26 C 4.678320 10.780864 8.432082 7.298179 7.209900 27 C 6.056613 11.954323 9.446304 8.638191 8.542802 28 C 6.761470 12.167620 9.300134 9.129926 9.053252 29 C 6.313116 11.240658 8.095706 8.401743 8.354748 30 C 5.005044 9.988010 6.893933 7.018711 6.987715 31 C 8.185462 13.474508 10.544049 10.554460 10.470599 32 H 8.299336 5.783223 5.418800 5.614545 6.129816 33 H 4.998352 5.999734 5.571272 2.733757 3.436551 34 H 4.727758 2.553131 4.533223 2.445680 1.975046 35 H 8.022214 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119177 7.677192 5.200578 5.084315 38 H 4.389065 10.812255 8.817686 7.140877 7.037314 39 H 6.743095 12.805324 10.473007 9.421048 9.308720 40 H 7.148502 11.603017 8.227719 9.034590 9.001409 41 H 4.958647 9.327590 5.952230 6.590138 6.592740 42 H 4.932645 6.229566 2.322683 3.301710 4.062094 43 H 3.922619 6.719988 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010584 6.935826 6.035552 0.000000 10 N 15.565078 14.363222 13.535499 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798541 14.321022 13 C 3.592228 2.428781 1.439948 4.680913 12.118230 14 C 4.339681 3.387381 2.478443 3.777675 11.369096 15 C 4.483511 3.303909 2.948104 4.632354 12.042546 16 C 4.463548 3.851722 3.561360 5.553278 12.878074 17 C 5.171864 4.474294 4.550283 6.586847 13.652204 18 C 5.876933 4.697263 5.042642 6.827035 13.624277 19 C 5.854336 4.226516 4.602382 6.121902 12.871646 20 C 5.189083 3.492227 3.579964 5.031802 12.097843 21 C 5.767081 4.600306 3.769000 2.378978 9.926759 22 C 6.742130 5.841305 4.853707 1.340050 8.896628 23 C 8.464710 7.974430 6.819442 2.304578 7.768994 24 C 8.872232 8.023577 7.007086 1.339337 6.856052 25 C 10.294590 9.331481 8.370360 2.436389 5.385378 26 C 11.290495 10.497961 9.456701 3.715766 4.829081 27 C 12.609324 11.719671 10.723699 4.856650 3.506385 28 C 13.016545 11.902436 11.022959 5.057337 2.591653 29 C 12.170103 10.893304 10.112873 4.213150 3.509164 30 C 10.800829 9.571892 8.762054 2.828605 4.830296 31 C 14.420514 13.253687 12.404927 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959280 16.437667 33 H 2.150118 3.232440 2.133300 6.588492 14.014618 34 H 4.277652 4.211281 3.686122 5.762604 13.109368 35 H 6.717973 5.603380 6.057388 7.740389 14.272629 36 H 6.272698 4.752951 4.177880 2.555496 9.723021 37 H 9.182671 8.872567 7.665643 3.341613 7.708173 38 H 11.137327 10.558503 9.431892 4.075380 5.628036 39 H 13.407423 12.625547 11.581710 5.820452 3.487425 40 H 12.668310 11.238230 10.563728 4.851494 3.491760 41 H 10.205725 8.824101 8.119721 2.464681 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992083 43 H 3.978746 3.228538 2.077084 4.578320 11.842973 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769659 2.560710 1.565043 0.000000 16 C 4.338629 3.967128 3.593589 2.566605 1.398186 17 C 4.837181 4.968770 4.736348 3.837539 2.399219 18 C 5.236750 5.727878 5.118607 4.366369 2.801340 19 C 5.064021 5.561362 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832572 5.523018 3.577738 2.567447 3.604796 23 C 8.823935 7.182665 5.640562 4.728963 5.828514 24 C 9.024811 7.610188 5.689053 4.789557 5.745719 25 C 10.388013 9.035293 7.007978 6.158270 7.019679 26 C 11.497053 10.004196 8.128183 7.292208 8.227069 27 C 12.762672 11.326777 9.363266 8.551486 9.422404 28 C 13.026411 11.765653 9.620934 8.834878 9.575754 29 C 12.065296 10.961042 8.701251 7.931406 8.566803 30 C 10.722115 9.590847 7.360343 6.558351 7.236953 31 C 14.399844 13.173548 10.993112 10.229284 10.929362 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483173 3.737012 3.829954 2.795546 2.180507 35 H 6.035774 6.692346 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665981 37 H 9.650099 7.900613 6.552522 5.674573 6.790134 38 H 11.470695 9.839928 8.172675 7.338898 8.365209 39 H 13.631150 12.112308 10.244818 9.439308 10.353817 40 H 12.455334 11.501181 9.152780 8.425730 8.940018 41 H 10.015950 9.046889 6.723206 5.946544 6.502523 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670940 4.970330 4.256547 2.987649 22 C 4.474624 5.641425 6.060496 5.462006 4.277784 23 C 6.407859 7.592265 8.189997 7.757750 6.643657 24 C 6.517469 7.594289 7.959665 7.360603 6.286520 25 C 7.820774 8.806685 9.051019 8.393184 7.398455 26 C 8.937062 9.957547 10.296032 9.709527 8.708159 27 C 10.161838 11.118437 11.365237 10.735943 9.791815 28 C 10.402957 11.258906 11.334123 10.610909 9.747325 29 C 9.468053 10.261416 10.221456 9.425539 8.602033 30 C 8.144002 8.995794 9.024495 8.245398 7.352391 31 C 11.762120 12.569401 12.582953 11.841185 11.030543 32 H 4.994004 5.232320 5.484342 5.383682 5.082660 33 H 4.294105 5.439471 6.345965 6.230625 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263318 8.452355 9.129295 8.769137 7.671560 38 H 8.978573 10.067123 10.544769 10.047122 9.003642 39 H 11.041032 12.020817 12.328443 11.742704 10.788428 40 H 9.887673 10.583943 10.403005 9.542583 8.809219 41 H 7.483434 8.268520 8.182994 7.328556 6.472432 42 H 4.064221 5.020078 5.104664 4.179105 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024906 4.729669 3.019248 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470387 5.546248 4.968855 3.756113 2.421037 30 C 5.104670 4.162194 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620880 5.694122 4.223440 32 H 6.596907 7.811435 9.860508 10.016239 11.359708 33 H 4.653271 5.286626 6.634085 7.234617 8.680099 34 H 3.870446 4.582420 6.217932 6.558620 7.926475 35 H 6.000603 7.046102 9.119512 8.855530 9.882839 36 H 1.085226 2.090594 4.460837 3.870372 4.926530 37 H 4.839509 3.488187 1.081611 2.236976 2.941647 38 H 6.209230 4.845873 2.713861 2.746346 2.166696 39 H 8.158386 6.875997 5.058447 4.652970 3.404579 40 H 6.950943 6.187929 5.914538 4.624443 3.405366 41 H 4.472447 3.771627 4.066812 2.666870 2.148453 42 H 2.698382 3.901783 6.112920 5.920508 7.114291 43 H 2.777340 3.505471 5.240654 5.412072 6.726015 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500416 13.749539 13.964538 12.959602 11.630847 33 H 9.535343 10.886244 11.441267 10.746811 9.377308 34 H 8.927086 10.207536 10.589842 9.768854 8.424964 35 H 11.122178 12.143748 12.059170 10.931330 9.791068 36 H 6.254355 7.325165 7.312273 6.219066 4.920528 37 H 2.886673 4.220065 5.268317 5.306642 4.317280 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320591 9.469712 9.576155 8.553794 7.267142 43 H 7.738680 8.987922 9.342322 8.528655 7.203503 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859951 4.163398 0.000000 34 H 11.975932 5.211651 3.837773 0.000000 35 H 13.263209 6.136679 7.332022 4.263156 0.000000 36 H 8.629116 6.780611 5.430800 4.509919 5.818790 37 H 6.600098 10.702227 7.246456 6.963592 10.042286 38 H 4.577257 12.504108 9.267390 8.838260 11.399843 39 H 2.671444 14.637274 11.605942 11.018127 13.107290 40 H 2.674208 13.299239 11.374073 10.289238 11.054625 41 H 4.595268 10.878930 8.945078 7.879059 8.937670 42 H 10.898835 4.583464 3.831372 4.534612 6.143607 43 H 10.716419 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611107 2.214126 0.000000 39 H 8.327161 4.662697 2.451957 0.000000 40 H 6.541648 6.332072 4.959926 4.304430 0.000000 41 H 4.109047 4.800548 4.301304 4.958711 2.479728 42 H 2.672823 7.088570 8.495603 10.404703 8.888854 43 H 3.319246 6.071369 7.702976 9.812177 9.057423 41 42 43 41 H 0.000000 42 H 6.523325 0.000000 43 H 6.685884 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277438255 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000060 0.000034 -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 3196. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2843 1375. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2448 2223. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000871 0.000000139 0.000000286 2 9 -0.000001301 -0.000001472 0.000000608 3 9 -0.000001325 -0.000000044 -0.000000528 4 8 0.000000064 -0.000000029 0.000000030 5 1 0.000000080 -0.000000361 0.000000333 6 7 -0.000000916 0.000000236 -0.000000625 7 7 -0.000001216 0.000000246 -0.000000721 8 7 -0.000000778 0.000000347 -0.000000614 9 7 0.000000426 0.000000143 0.000000004 10 7 0.000001736 0.000000445 0.000000352 11 6 -0.000001268 0.000000202 -0.000000711 12 6 -0.000000400 0.000000374 -0.000000407 13 6 -0.000000549 0.000000427 -0.000000529 14 6 -0.000000364 0.000000034 -0.000000134 15 6 -0.000000831 -0.000000418 -0.000000006 16 6 -0.000000793 -0.000000737 0.000000286 17 6 -0.000001247 -0.000001056 0.000000365 18 6 -0.000001707 -0.000001124 0.000000202 19 6 -0.000001717 -0.000000732 -0.000000113 20 6 -0.000001239 -0.000000410 -0.000000203 21 6 -0.000000188 0.000000098 -0.000000180 22 6 0.000000292 0.000000081 0.000000091 23 6 0.000001270 0.000000172 0.000000318 24 6 0.000000907 0.000000209 0.000000293 25 6 0.000001087 0.000000280 0.000000233 26 6 0.000001632 0.000000321 0.000000400 27 6 0.000001767 0.000000393 0.000000455 28 6 0.000001434 0.000000338 0.000000291 29 6 0.000000911 0.000000283 0.000000173 30 6 0.000000751 0.000000200 0.000000094 31 6 0.000001594 0.000000415 0.000000369 32 1 -0.000001678 0.000000140 -0.000000820 33 1 -0.000000079 0.000000366 -0.000000324 34 1 -0.000000534 -0.000000771 0.000000404 35 1 -0.000002017 -0.000001420 0.000000308 36 1 -0.000000480 0.000000082 -0.000000264 37 1 0.000001644 0.000000195 0.000000512 38 1 0.000001905 0.000000342 0.000000530 39 1 0.000002202 0.000000428 0.000000570 40 1 0.000000622 0.000000269 0.000000044 41 1 0.000000339 0.000000179 -0.000000002 42 1 -0.000000773 0.000000508 -0.000000751 43 1 -0.000000135 0.000000683 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002202 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000020 Search for a local minimum. Step number 61 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 61 DE= -8.19D-12 DEPred=-7.90D-12 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 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 --- 0.00085 0.00281 0.00425 0.00436 0.00654 Eigenvalues --- 0.01161 0.01516 0.01559 0.01692 0.01800 Eigenvalues --- 0.01824 0.01836 0.01901 0.02042 0.02072 Eigenvalues --- 0.02075 0.02111 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02193 0.02211 0.02217 0.02290 Eigenvalues --- 0.02339 0.02423 0.02482 0.02502 0.02531 Eigenvalues --- 0.02618 0.03980 0.04342 0.04758 0.05156 Eigenvalues --- 0.05528 0.06354 0.06561 0.07104 0.07312 Eigenvalues --- 0.07675 0.08395 0.09366 0.12017 0.12720 Eigenvalues --- 0.15221 0.15718 0.15822 0.15937 0.15958 Eigenvalues --- 0.15997 0.16006 0.16006 0.16031 0.16158 Eigenvalues --- 0.16228 0.16488 0.18846 0.21046 0.22032 Eigenvalues --- 0.22585 0.22971 0.23031 0.23667 0.23707 Eigenvalues --- 0.23863 0.24270 0.24665 0.24806 0.24953 Eigenvalues --- 0.25049 0.25212 0.25767 0.25894 0.26367 Eigenvalues --- 0.27552 0.28911 0.32219 0.33582 0.34333 Eigenvalues --- 0.34409 0.34854 0.34977 0.35239 0.35340 Eigenvalues --- 0.35368 0.35400 0.35448 0.35570 0.35804 Eigenvalues --- 0.35857 0.35969 0.36217 0.37048 0.40333 Eigenvalues --- 0.40584 0.40910 0.41381 0.42063 0.42491 Eigenvalues --- 0.43188 0.44350 0.44954 0.45636 0.45919 Eigenvalues --- 0.46438 0.46660 0.47022 0.47447 0.48935 Eigenvalues --- 0.49580 0.51056 0.51656 0.52428 0.52452 Eigenvalues --- 0.53679 0.54443 0.55265 0.56643 0.57260 Eigenvalues --- 0.60136 0.66808 1.27047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-8.38047758D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49371825D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00001 0.00001 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76747 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 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D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D29 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 -0.00000 -0.00000 1.14619 D31 -0.96776 0.00000 0.00000 -0.00000 -0.00000 -0.96776 D32 -3.01125 0.00000 0.00000 0.00000 0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 -0.00000 -0.00000 -3.04700 D34 1.12223 0.00000 0.00000 -0.00000 -0.00000 1.12223 D35 -0.92126 0.00000 0.00000 0.00000 0.00000 -0.92126 D36 -0.95802 -0.00000 0.00000 -0.00000 -0.00000 -0.95802 D37 -3.07197 0.00000 0.00000 -0.00000 -0.00000 -3.07197 D38 1.16773 0.00000 0.00000 0.00000 0.00000 1.16773 D39 -0.04576 -0.00000 0.00000 0.00000 0.00000 -0.04576 D40 -3.12752 -0.00000 0.00000 0.00000 0.00000 -3.12752 D41 1.99850 -0.00000 0.00000 0.00000 0.00000 1.99850 D42 -1.08325 -0.00000 0.00000 0.00000 0.00000 -1.08325 D43 -2.17921 -0.00000 0.00000 0.00000 0.00000 -2.17921 D44 1.02222 -0.00000 0.00000 0.00000 0.00000 1.02222 D45 0.09492 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-0.00008 -0.00008 0.06751 D82 -3.07369 -0.00000 0.00000 -0.00007 -0.00007 -3.07376 D83 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00001 -0.00001 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00001 -0.00001 -3.13414 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 0.00001 0.00001 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00414 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.043136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197594 5.351218 7.723077 2 9 0 -0.351446 7.412372 1.488958 3 9 0 2.969378 10.153669 4.811157 4 8 0 2.744511 5.923782 5.048027 5 1 0 1.798226 5.735779 4.992922 6 7 0 5.145897 6.096536 1.610928 7 7 0 4.904095 8.155178 2.515771 8 7 0 4.750341 7.200314 3.458158 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116464 9.160993 15.935327 11 6 0 5.139595 7.442901 1.429931 12 6 0 4.892688 5.983002 2.900736 13 6 0 4.428731 7.546265 4.818428 14 6 0 2.933034 7.315288 5.139483 15 6 0 2.023389 8.094932 4.132478 16 6 0 1.200374 7.391774 3.247527 17 6 0 0.433756 8.101264 2.335458 18 6 0 0.406877 9.497958 2.325294 19 6 0 1.252941 10.178770 3.177281 20 6 0 2.057610 9.486809 4.038907 21 6 0 2.582353 7.838042 6.474529 22 6 0 2.215822 7.116935 7.596727 23 6 0 1.756146 5.499254 9.344249 24 6 0 1.640010 6.842446 9.726897 25 6 0 1.265422 7.317472 11.067667 26 6 0 1.061374 6.429073 12.131469 27 6 0 0.705750 6.899092 13.385327 28 6 0 0.549583 8.275700 13.592401 29 6 0 0.753455 9.173308 12.535721 30 6 0 1.108346 8.692879 11.286406 31 6 0 0.182254 8.764379 14.884819 32 1 0 5.319717 7.913524 0.472835 33 1 0 4.804477 5.067723 3.467802 34 1 0 1.182472 6.309104 3.206041 35 1 0 -0.322604 9.997888 1.688768 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593537 4.616946 9.948378 38 1 0 1.182599 5.360133 11.993160 39 1 0 0.549704 6.207021 14.205469 40 1 0 0.632230 10.238561 12.699482 41 1 0 1.267669 9.378802 10.462055 42 1 0 4.684202 8.594225 4.960697 43 1 0 5.018565 6.927922 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043451 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785880 4.439574 4.574099 0.966353 0.000000 6 N 6.826884 5.653944 5.607052 4.196444 4.772309 7 N 6.504104 5.406184 3.606368 4.006901 4.651472 8 N 5.303320 5.472746 3.704692 2.860170 3.635292 9 N 2.600210 7.603625 4.751535 4.200938 4.248524 10 N 9.343999 14.553710 11.586845 11.713156 11.624731 11 C 7.254942 5.491443 4.846731 4.597257 5.174352 12 C 5.560364 5.615795 4.974263 3.037931 3.743535 13 C 4.270033 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464172 2.521243 16 C 5.018851 2.345450 3.633508 2.789473 2.479143 17 C 6.300818 1.344499 4.095220 4.176009 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817269 19 C 6.697902 3.616276 2.369882 4.881537 4.830534 20 C 5.540380 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800370 2.877276 2.392822 2.688778 22 C 1.770325 6.631967 4.189152 2.863390 2.976874 23 C 1.686710 8.355092 6.609419 4.428839 4.357954 24 C 2.559289 8.494372 6.074201 4.894456 4.864182 25 C 3.990160 9.714676 7.077527 6.353435 6.299853 26 C 4.678321 10.780815 8.432085 7.298180 7.209886 27 C 6.056615 11.954276 9.446304 8.638191 8.542790 28 C 6.761472 12.167602 9.300130 9.129927 9.053251 29 C 6.313118 11.240671 8.095696 8.401743 8.354757 30 C 5.005045 9.988027 6.893924 7.018712 6.987726 31 C 8.185464 13.474489 10.544043 10.554461 10.470598 32 H 8.299341 5.783230 5.418799 5.614547 6.129817 33 H 4.998357 5.999728 5.571269 2.733753 3.436544 34 H 4.727751 2.553131 4.533223 2.445680 1.975044 35 H 8.022208 2.593386 4.539904 6.106567 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653033 37 H 2.419919 9.119164 7.677192 5.200578 5.084313 38 H 4.389067 10.812181 8.817694 7.140879 7.037290 39 H 6.743097 12.805257 10.473010 9.421049 9.308701 40 H 7.148503 11.603052 8.227705 9.034590 9.001425 41 H 4.958648 9.327639 5.952216 6.590139 6.592763 42 H 4.932651 6.229567 2.322681 3.301710 4.062094 43 H 3.922628 6.719988 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565081 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523676 12 C 1.319322 2.206055 1.346414 6.798543 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387383 2.478443 3.777675 11.369095 15 C 4.483509 3.303912 2.948104 4.632350 12.042538 16 C 4.463546 3.851727 3.561361 5.553271 12.878062 17 C 5.171861 4.474299 4.550283 6.586839 13.652187 18 C 5.876929 4.697266 5.042641 6.827027 13.624259 19 C 5.854332 4.226517 4.602380 6.121897 12.871632 20 C 5.189080 3.492228 3.579962 5.031798 12.097834 21 C 5.767081 4.600307 3.769001 2.378978 9.926757 22 C 6.742132 5.841307 4.853709 1.340050 8.896628 23 C 8.464716 7.974436 6.819449 2.304577 7.768997 24 C 8.872237 8.023582 7.007091 1.339337 6.856053 25 C 10.294595 9.331485 8.370365 2.436388 5.385378 26 C 11.290513 10.497980 9.456723 3.715768 4.829081 27 C 12.609341 11.719688 10.723718 4.856651 3.506385 28 C 13.016549 11.902438 11.022963 5.057337 2.591653 29 C 12.170094 10.893291 10.112861 4.213147 3.509165 30 C 10.800819 9.571879 8.762041 2.828602 4.830296 31 C 14.420518 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121699 8.959282 16.437667 33 H 2.150117 3.232440 2.133300 6.588494 14.014625 34 H 4.277652 4.211287 3.686124 5.762597 13.109357 35 H 6.717969 5.603383 6.057387 7.740381 14.272608 36 H 6.272696 4.752951 4.177879 2.555495 9.723018 37 H 9.182675 8.872572 7.665648 3.341613 7.708179 38 H 11.137359 10.558538 9.431931 4.075385 5.628035 39 H 13.407449 12.625573 11.581740 5.820454 3.487425 40 H 12.668291 11.238206 10.563705 4.851490 3.491761 41 H 10.205703 8.824074 8.119691 2.464676 5.649777 42 H 4.203875 2.493748 2.050606 4.786081 11.992086 43 H 3.978747 3.228536 2.077084 4.578327 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259941 1.547105 0.000000 15 C 4.176080 3.769657 2.560710 1.565043 0.000000 16 C 4.338632 3.967125 3.593590 2.566605 1.398186 17 C 4.837183 4.968767 4.736348 3.837540 2.399219 18 C 5.236750 5.727875 5.118606 4.366370 2.801340 19 C 5.064019 5.561358 4.439492 3.856486 2.418341 20 C 4.525809 4.648630 3.161579 2.587111 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523020 3.577741 2.567447 3.604793 23 C 8.823940 7.182671 5.640569 4.728964 5.828510 24 C 9.024816 7.610193 5.689059 4.789557 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019673 26 C 11.497071 10.004218 8.128209 7.292212 8.227054 27 C 12.762688 11.326796 9.363288 8.551488 9.422390 28 C 13.026413 11.765659 9.620939 8.834877 9.575747 29 C 12.065285 10.961033 8.701237 7.931402 8.566804 30 C 10.722104 9.590836 7.360327 6.558346 7.236957 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275580 4.928658 33 H 3.147490 1.080315 2.847551 3.368733 4.164161 34 H 4.483178 3.737011 3.829955 2.795546 2.180507 35 H 6.035775 6.692342 6.195193 5.450043 3.885440 36 H 5.947797 5.249885 2.898852 2.193792 2.665981 37 H 9.650103 7.900618 6.552528 5.674572 6.790130 38 H 11.470726 9.839965 8.172719 7.338906 8.365189 39 H 13.631173 12.112336 10.244851 9.439313 10.353797 40 H 12.455314 11.501161 9.152753 8.425723 8.940024 41 H 10.015927 9.046865 6.723171 5.946537 6.502537 42 H 3.741556 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768328 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670939 4.970329 4.256547 2.987649 22 C 4.474619 5.641420 6.060492 5.462003 4.277782 23 C 6.407850 7.592254 8.189987 7.757744 6.643653 24 C 6.517460 7.594277 7.959654 7.360595 6.286516 25 C 7.820764 8.806672 9.051005 8.393174 7.398449 26 C 8.937032 9.957508 10.295994 9.709501 8.708146 27 C 10.161810 11.118399 11.365200 10.735917 9.791801 28 C 10.402946 11.258890 11.334107 10.610896 9.747317 29 C 9.468060 10.261425 10.221464 9.425542 8.602032 30 C 8.144012 8.995808 9.024508 8.245405 7.352393 31 C 11.762108 12.569385 12.582936 11.841171 11.030534 32 H 4.994008 5.232325 5.484344 5.383682 5.082660 33 H 4.294100 5.439465 6.345959 6.230619 5.234478 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891406 2.682008 37 H 7.263309 8.452344 9.129286 8.769131 7.671557 38 H 8.978530 10.067064 10.544714 10.047087 9.003624 39 H 11.040993 12.020764 12.328391 11.742669 10.788410 40 H 9.887692 10.583970 10.403031 9.542598 8.809223 41 H 7.483464 8.268561 8.183034 7.328582 6.472442 42 H 4.064221 5.020078 5.104663 4.179104 2.923250 43 H 4.457162 5.692979 6.160356 5.490159 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793529 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596907 7.811437 9.860513 10.016243 11.359711 33 H 4.653269 5.286627 6.634092 7.234623 8.680105 34 H 3.870444 4.582415 6.217923 6.558610 7.926465 35 H 6.000602 7.046097 9.119501 8.855518 9.882823 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845878 2.713861 2.746348 2.166697 39 H 8.158390 6.876000 5.058448 4.652971 3.404579 40 H 6.950936 6.187925 5.914541 4.624443 3.405366 41 H 4.472437 3.771623 4.066815 2.666870 2.148453 42 H 2.698382 3.901786 6.112927 5.920515 7.114297 43 H 2.777341 3.505477 5.240666 5.412083 6.726026 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500432 13.749553 13.964539 12.959591 11.630836 33 H 9.535367 10.886265 11.441274 10.746803 9.377298 34 H 8.927056 10.207508 10.589832 9.768862 8.424974 35 H 11.122133 12.143704 12.059151 10.931341 9.791084 36 H 6.254359 7.325167 7.312270 6.219058 4.920520 37 H 2.886674 4.220068 5.268323 5.306649 4.317287 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147694 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320621 9.469738 9.576160 8.553776 7.267123 43 H 7.738720 8.987957 9.342331 8.528639 7.203483 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859957 4.163398 0.000000 34 H 11.975921 5.211657 3.837768 0.000000 35 H 13.263190 6.136681 7.332015 4.263156 0.000000 36 H 8.629112 6.780610 5.430798 4.509918 5.818791 37 H 6.600104 10.702231 7.246462 6.963583 10.042275 38 H 4.577256 12.504137 9.267429 8.838214 11.399777 39 H 2.671444 14.637295 11.605973 11.018087 13.107227 40 H 2.674208 13.299219 11.374055 10.289258 11.054658 41 H 4.595268 10.878908 8.945054 7.879089 8.937718 42 H 10.898839 4.583463 3.831373 4.534612 6.143606 43 H 10.716428 5.131478 2.763155 4.512172 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611118 2.214121 0.000000 39 H 8.327166 4.662698 2.451956 0.000000 40 H 6.541636 6.332080 4.959925 4.304430 0.000000 41 H 4.109032 4.800555 4.301304 4.958711 2.479728 42 H 2.672821 7.088576 8.495652 10.404741 8.888819 43 H 3.319244 6.071379 7.703042 9.812228 9.057388 41 42 43 41 H 0.000000 42 H 6.523281 0.000000 43 H 6.685837 1.782961 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168471 0.0584987 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278670294 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000066 -0.000038 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 3.77D-15 for 2680. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1971 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3201 1142. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000879 0.000000144 0.000000351 2 9 -0.000001256 -0.000001436 0.000000624 3 9 -0.000001281 -0.000000044 -0.000000546 4 8 0.000000178 -0.000000025 0.000000055 5 1 -0.000000014 -0.000000341 0.000000329 6 7 -0.000000717 0.000000284 -0.000000576 7 7 -0.000001291 0.000000240 -0.000000801 8 7 -0.000000628 0.000000322 -0.000000570 9 7 0.000000422 0.000000140 0.000000059 10 7 0.000001758 0.000000437 0.000000332 11 6 -0.000001353 0.000000242 -0.000000737 12 6 -0.000000619 0.000000364 -0.000000411 13 6 -0.000000550 0.000000372 -0.000000488 14 6 -0.000000379 0.000000075 -0.000000244 15 6 -0.000000709 -0.000000596 0.000000123 16 6 -0.000000907 -0.000000715 0.000000171 17 6 -0.000001274 -0.000001026 0.000000394 18 6 -0.000001634 -0.000001198 0.000000172 19 6 -0.000001803 -0.000000748 -0.000000167 20 6 -0.000001262 -0.000000282 -0.000000149 21 6 -0.000000174 0.000000026 -0.000000262 22 6 0.000000289 0.000000093 0.000000148 23 6 0.000001208 0.000000213 0.000000303 24 6 0.000000867 0.000000142 0.000000312 25 6 0.000001134 0.000000284 0.000000218 26 6 0.000001643 0.000000348 0.000000358 27 6 0.000001806 0.000000469 0.000000456 28 6 0.000001456 0.000000304 0.000000264 29 6 0.000000869 0.000000260 0.000000209 30 6 0.000000762 0.000000137 0.000000066 31 6 0.000001545 0.000000433 0.000000403 32 1 -0.000001663 0.000000139 -0.000000835 33 1 -0.000000092 0.000000343 -0.000000307 34 1 -0.000000540 -0.000000777 0.000000410 35 1 -0.000002036 -0.000001417 0.000000327 36 1 -0.000000489 0.000000148 -0.000000262 37 1 0.000001656 0.000000224 0.000000512 38 1 0.000001937 0.000000327 0.000000498 39 1 0.000002207 0.000000429 0.000000582 40 1 0.000000606 0.000000272 0.000000047 41 1 0.000000321 0.000000186 -0.000000025 42 1 -0.000000749 0.000000556 -0.000000744 43 1 -0.000000122 0.000000656 -0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002207 RMS 0.000000775 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 0.000000031 Search for a local minimum. Step number 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 62 DE= 4.55D-13 DEPred=-1.04D-11 R=-4.36D-02 Trust test=-4.36D-02 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 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 --- 0.00073 0.00284 0.00433 0.00448 0.00664 Eigenvalues --- 0.01165 0.01517 0.01562 0.01691 0.01798 Eigenvalues --- 0.01831 0.01849 0.01921 0.02045 0.02072 Eigenvalues --- 0.02075 0.02105 0.02138 0.02144 0.02178 Eigenvalues --- 0.02184 0.02192 0.02211 0.02217 0.02295 Eigenvalues --- 0.02332 0.02420 0.02480 0.02503 0.02532 Eigenvalues --- 0.02626 0.03996 0.04348 0.04763 0.05162 Eigenvalues --- 0.05527 0.06362 0.06567 0.07085 0.07319 Eigenvalues --- 0.07679 0.08394 0.09371 0.11982 0.12715 Eigenvalues --- 0.15194 0.15720 0.15822 0.15939 0.15959 Eigenvalues --- 0.15995 0.16005 0.16006 0.16034 0.16162 Eigenvalues --- 0.16238 0.16493 0.18837 0.21076 0.22029 Eigenvalues --- 0.22585 0.22949 0.23029 0.23675 0.23728 Eigenvalues --- 0.23867 0.24278 0.24674 0.24815 0.24972 Eigenvalues --- 0.25054 0.25211 0.25772 0.25898 0.26355 Eigenvalues --- 0.27538 0.28920 0.32195 0.33582 0.34348 Eigenvalues --- 0.34438 0.34852 0.34977 0.35239 0.35340 Eigenvalues --- 0.35369 0.35403 0.35449 0.35570 0.35818 Eigenvalues --- 0.35853 0.35967 0.36322 0.37150 0.40351 Eigenvalues --- 0.40589 0.40980 0.41381 0.42071 0.42490 Eigenvalues --- 0.43210 0.44389 0.44996 0.45632 0.45988 Eigenvalues --- 0.46466 0.46658 0.47016 0.47462 0.48947 Eigenvalues --- 0.49584 0.51171 0.51660 0.52440 0.52496 Eigenvalues --- 0.53655 0.54363 0.55317 0.56588 0.57142 Eigenvalues --- 0.60132 0.66822 1.27041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-8.91296013D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.31662204D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 -0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 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1.95787 -0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 -0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 0.00000 0.00000 -0.00000 -0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 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-3.07376 0.00000 0.00000 0.00005 0.00005 -3.07372 D83 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.568699D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197577 5.351219 7.723073 2 9 0 -0.351441 7.412397 1.488948 3 9 0 2.969392 10.153667 4.811160 4 8 0 2.744497 5.923782 5.048023 5 1 0 1.798210 5.735786 4.992918 6 7 0 5.145898 6.096522 1.610933 7 7 0 4.904098 8.155166 2.515775 8 7 0 4.750341 7.200302 3.458162 9 7 0 1.890978 7.721232 8.747829 10 7 0 -0.116456 9.160988 15.935332 11 6 0 5.139599 7.442887 1.429936 12 6 0 4.892685 5.982989 2.900741 13 6 0 4.428728 7.546254 4.818432 14 6 0 2.933029 7.315287 5.139482 15 6 0 2.023392 8.094938 4.132475 16 6 0 1.200375 7.391786 3.247521 17 6 0 0.433763 8.101283 2.335452 18 6 0 0.406892 9.497977 2.325291 19 6 0 1.252957 10.178782 3.177281 20 6 0 2.057621 9.486815 4.038907 21 6 0 2.582348 7.838042 6.474528 22 6 0 2.215813 7.116936 7.596725 23 6 0 1.756131 5.499255 9.344246 24 6 0 1.640004 6.842447 9.726896 25 6 0 1.265420 7.317472 11.067666 26 6 0 1.061427 6.429076 12.131481 27 6 0 0.705806 6.899094 13.385340 28 6 0 0.549587 8.275698 13.592403 29 6 0 0.753404 9.173304 12.535710 30 6 0 1.108294 8.692876 11.286395 31 6 0 0.182260 8.764376 14.884822 32 1 0 5.319724 7.913510 0.472840 33 1 0 4.804470 5.067711 3.467806 34 1 0 1.182466 6.309116 3.206033 35 1 0 -0.322586 9.997912 1.688765 36 1 0 2.599810 8.915536 6.602660 37 1 0 1.593515 4.616948 9.948374 38 1 0 1.182697 5.360140 11.993182 39 1 0 0.549802 6.207026 14.205493 40 1 0 0.632139 10.238553 12.699462 41 1 0 1.267576 9.378796 10.462033 42 1 0 4.684207 8.594211 4.960703 43 1 0 5.018556 6.927905 5.499764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043455 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439575 4.574098 0.966353 0.000000 6 N 6.826883 5.653948 5.607054 4.196445 4.772312 7 N 6.504101 5.406179 3.606367 4.006898 4.651470 8 N 5.303317 5.472747 3.704693 2.860170 3.635293 9 N 2.600210 7.603629 4.751535 4.200939 4.248525 10 N 9.343997 14.553721 11.586849 11.713157 11.624731 11 C 7.254939 5.491441 4.846731 4.597255 5.174352 12 C 5.560362 5.615800 4.974265 3.037933 3.743539 13 C 4.270030 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522248 3.618553 2.365142 2.464171 2.521242 16 C 5.018854 2.345450 3.633507 2.789473 2.479144 17 C 6.300822 1.344499 4.095220 4.176009 3.810435 18 C 7.038338 2.371536 3.629860 5.064834 4.817269 19 C 6.697903 3.616276 2.369882 4.881536 4.830533 20 C 5.540381 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800371 2.877276 2.392822 2.688777 22 C 1.770325 6.631970 4.189152 2.863390 2.976874 23 C 1.686710 8.355099 6.609419 4.428839 4.357955 24 C 2.559288 8.494379 6.074201 4.894456 4.864183 25 C 3.990160 9.714684 7.077528 6.353435 6.299854 26 C 4.678320 10.780845 8.432083 7.298179 7.209895 27 C 6.056614 11.954305 9.446304 8.638191 8.542798 28 C 6.761471 12.167611 9.300132 9.129927 9.053251 29 C 6.313117 11.240660 8.095702 8.401743 8.354751 30 C 5.005044 9.988014 6.893930 7.018712 6.987719 31 C 8.185463 13.474500 10.544047 10.554461 10.470598 32 H 8.299338 5.783226 5.418799 5.614545 6.129815 33 H 4.998356 5.999737 5.571271 2.733758 3.436552 34 H 4.727755 2.553131 4.533223 2.445680 1.975046 35 H 8.022210 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092566 2.208853 3.374674 3.653032 37 H 2.419920 9.119171 7.677192 5.200578 5.084314 38 H 4.389065 10.812228 8.817688 7.140878 7.037305 39 H 6.743096 12.805299 10.473008 9.421049 9.308713 40 H 7.148502 11.603027 8.227714 9.034590 9.001414 41 H 4.958647 9.327604 5.952225 6.590138 6.592747 42 H 4.932648 6.229568 2.322683 3.301710 4.062094 43 H 3.922623 6.719988 3.883142 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035553 0.000000 10 N 15.565080 14.363222 13.535500 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321024 13 C 3.592228 2.428781 1.439948 4.680915 12.118231 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483512 3.303909 2.948105 4.632352 12.042542 16 C 4.463550 3.851723 3.561361 5.553275 12.878069 17 C 5.171867 4.474295 4.550284 6.586843 13.652196 18 C 5.876936 4.697264 5.042644 6.827030 13.624268 19 C 5.854338 4.226517 4.602383 6.121898 12.871638 20 C 5.189084 3.492227 3.579964 5.031799 12.097839 21 C 5.767082 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841305 4.853708 1.340050 8.896628 23 C 8.464713 7.974432 6.819445 2.304578 7.768995 24 C 8.872235 8.023578 7.007088 1.339337 6.856052 25 C 10.294592 9.331482 8.370362 2.436388 5.385378 26 C 11.290502 10.497967 9.456709 3.715767 4.829081 27 C 12.609330 11.719677 10.723706 4.856651 3.506385 28 C 13.016547 11.902436 11.022960 5.057337 2.591653 29 C 12.170100 10.893299 10.112869 4.213149 3.509164 30 C 10.800826 9.571887 8.762049 2.828604 4.830296 31 C 14.420516 13.253687 12.404929 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277655 4.211282 3.686124 5.762601 13.109364 35 H 6.717977 5.603382 6.057390 7.740383 14.272617 36 H 6.272698 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872569 7.665646 3.341613 7.708175 38 H 11.137339 10.558515 9.431906 4.075381 5.628036 39 H 13.407433 12.625556 11.581720 5.820453 3.487425 40 H 12.668304 11.238222 10.563720 4.851493 3.491760 41 H 10.205718 8.824091 8.119711 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786078 11.992084 43 H 3.978746 3.228538 2.077084 4.578324 11.842976 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837183 4.968773 4.736348 3.837539 2.399219 18 C 5.236752 5.727881 5.118608 4.366369 2.801340 19 C 5.064022 5.561364 4.439494 3.856486 2.418341 20 C 4.525810 4.648634 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421495 22 C 6.832573 5.523019 3.577740 2.567447 3.604794 23 C 8.823937 7.182669 5.640565 4.728964 5.828512 24 C 9.024813 7.610190 5.689055 4.789557 5.745717 25 C 10.388014 9.035296 7.007981 6.158270 7.019676 26 C 11.497060 10.004204 8.128192 7.292209 8.227063 27 C 12.762678 11.326784 9.363274 8.551487 9.422398 28 C 13.026412 11.765656 9.620936 8.834878 9.575751 29 C 12.065292 10.961039 8.701246 7.931405 8.566802 30 C 10.722112 9.590844 7.360338 6.558349 7.236953 31 C 14.399845 13.173550 10.993113 10.229284 10.929359 32 H 1.081648 3.131129 4.451170 5.275578 4.928656 33 H 3.147490 1.080315 2.847551 3.368737 4.164167 34 H 4.483175 3.737015 3.829956 2.795546 2.180507 35 H 6.035777 6.692349 6.195194 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552525 5.674573 6.790132 38 H 11.470705 9.839941 8.172690 7.338901 8.365201 39 H 13.631158 12.112318 10.244829 9.439310 10.353809 40 H 12.455327 11.501175 9.152771 8.425728 8.940019 41 H 10.015942 9.046882 6.723194 5.946542 6.502527 42 H 3.741557 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474621 5.641422 6.060493 5.462004 4.277782 23 C 6.407854 7.592259 8.189991 7.757746 6.643655 24 C 6.517465 7.594283 7.959658 7.360598 6.286518 25 C 7.820769 8.806678 9.051011 8.393178 7.398452 26 C 8.937050 9.957531 10.296016 9.709515 8.708153 27 C 10.161827 11.118422 11.365221 10.735931 9.791809 28 C 10.402952 11.258898 11.334114 10.610901 9.747321 29 C 9.468054 10.261417 10.221455 9.425537 8.602031 30 C 8.144004 8.995796 9.024496 8.245397 7.352390 31 C 11.762115 12.569393 12.582943 11.841177 11.030539 32 H 4.994005 5.232322 5.484344 5.383684 5.082660 33 H 4.294107 5.439473 6.345967 6.230626 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891404 2.682006 37 H 7.263314 8.452349 9.129289 8.769133 7.671558 38 H 8.978557 10.067101 10.544747 10.047107 9.003634 39 H 11.041017 12.020797 12.328422 11.742689 10.788420 40 H 9.887678 10.583950 10.403010 9.542585 8.809219 41 H 7.483443 8.268532 8.183004 7.328562 6.472434 42 H 4.064223 5.020079 5.104666 4.179107 2.923252 43 H 4.457162 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729669 3.019248 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329865 5.216438 4.264430 2.793727 29 C 6.470386 5.546248 4.968856 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596906 7.811435 9.860510 10.016240 11.359709 33 H 4.653271 5.286628 6.634089 7.234621 8.680102 34 H 3.870445 4.582418 6.217928 6.558616 7.926471 35 H 6.000601 7.046097 9.119505 8.855522 9.882829 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209232 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950941 6.187928 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901784 6.112923 5.920511 7.114293 43 H 2.777341 3.505474 5.240659 5.412076 6.726019 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749543 13.964538 12.959598 11.630843 33 H 9.535353 10.886252 11.441271 10.746809 9.377306 34 H 8.927075 10.207526 10.589838 9.768856 8.424966 35 H 11.122158 12.143729 12.059158 10.931329 9.791069 36 H 6.254356 7.325166 7.312272 6.219063 4.920525 37 H 2.886673 4.220066 5.268319 5.306644 4.317282 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320601 9.469721 9.576157 8.553788 7.267136 43 H 7.738694 8.987935 9.342326 8.528650 7.203497 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859954 4.163398 0.000000 34 H 11.975927 5.211653 3.837776 0.000000 35 H 13.263198 6.136682 7.332024 4.263156 0.000000 36 H 8.629115 6.780610 5.430800 4.509918 5.818788 37 H 6.600100 10.702229 7.246460 6.963588 10.042279 38 H 4.577257 12.504118 9.267404 8.838243 11.399816 39 H 2.671444 14.637281 11.605953 11.018113 13.107264 40 H 2.674208 13.299232 11.374068 10.289244 11.054631 41 H 4.595268 10.878922 8.945071 7.879069 8.937682 42 H 10.898836 4.583465 3.831372 4.534613 6.143609 43 H 10.716423 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541644 6.332075 4.959925 4.304430 0.000000 41 H 4.109042 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088573 8.495619 10.404715 8.888842 43 H 3.319246 6.071373 7.702999 9.812194 9.057412 41 42 43 41 H 0.000000 42 H 6.523310 0.000000 43 H 6.685869 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168471 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277814521 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2498 1710. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000862 0.000000104 0.000000296 2 9 -0.000001278 -0.000001452 0.000000640 3 9 -0.000001313 -0.000000018 -0.000000517 4 8 0.000000043 -0.000000047 0.000000046 5 1 0.000000094 -0.000000355 0.000000324 6 7 -0.000000935 0.000000231 -0.000000546 7 7 -0.000001201 0.000000313 -0.000000728 8 7 -0.000000805 0.000000341 -0.000000598 9 7 0.000000389 0.000000128 0.000000100 10 7 0.000001725 0.000000451 0.000000371 11 6 -0.000001271 0.000000181 -0.000000698 12 6 -0.000000385 0.000000314 -0.000000473 13 6 -0.000000511 0.000000442 -0.000000559 14 6 -0.000000346 -0.000000048 -0.000000140 15 6 -0.000000834 -0.000000367 -0.000000026 16 6 -0.000000834 -0.000000770 0.000000255 17 6 -0.000001281 -0.000001118 0.000000348 18 6 -0.000001737 -0.000001149 0.000000181 19 6 -0.000001681 -0.000000667 -0.000000087 20 6 -0.000001240 -0.000000420 -0.000000210 21 6 -0.000000187 0.000000102 -0.000000115 22 6 0.000000316 0.000000081 0.000000040 23 6 0.000001265 0.000000219 0.000000354 24 6 0.000000940 0.000000188 0.000000202 25 6 0.000001090 0.000000237 0.000000236 26 6 0.000001633 0.000000338 0.000000402 27 6 0.000001789 0.000000347 0.000000432 28 6 0.000001424 0.000000360 0.000000315 29 6 0.000000911 0.000000292 0.000000135 30 6 0.000000736 0.000000221 0.000000127 31 6 0.000001611 0.000000402 0.000000331 32 1 -0.000001682 0.000000149 -0.000000812 33 1 -0.000000076 0.000000376 -0.000000333 34 1 -0.000000516 -0.000000774 0.000000405 35 1 -0.000002010 -0.000001406 0.000000296 36 1 -0.000000479 0.000000097 -0.000000273 37 1 0.000001645 0.000000230 0.000000488 38 1 0.000001907 0.000000359 0.000000538 39 1 0.000002204 0.000000432 0.000000571 40 1 0.000000618 0.000000266 0.000000043 41 1 0.000000331 0.000000178 0.000000003 42 1 -0.000000788 0.000000521 -0.000000748 43 1 -0.000000144 0.000000689 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 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 0.000000015 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 63 DE= 4.09D-12 DEPred=-4.57D-12 R=-8.96D-01 Trust test=-8.96D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 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 --- 0.00081 0.00283 0.00428 0.00436 0.00651 Eigenvalues --- 0.01162 0.01517 0.01562 0.01692 0.01800 Eigenvalues --- 0.01831 0.01841 0.01905 0.02044 0.02072 Eigenvalues --- 0.02075 0.02110 0.02138 0.02144 0.02179 Eigenvalues --- 0.02183 0.02193 0.02211 0.02217 0.02293 Eigenvalues --- 0.02339 0.02423 0.02481 0.02504 0.02531 Eigenvalues --- 0.02622 0.03982 0.04339 0.04760 0.05153 Eigenvalues --- 0.05527 0.06352 0.06562 0.07115 0.07310 Eigenvalues --- 0.07674 0.08396 0.09366 0.12002 0.12720 Eigenvalues --- 0.15229 0.15718 0.15826 0.15942 0.15955 Eigenvalues --- 0.15996 0.16006 0.16006 0.16031 0.16162 Eigenvalues --- 0.16237 0.16489 0.18858 0.21074 0.22031 Eigenvalues --- 0.22585 0.22973 0.23028 0.23673 0.23708 Eigenvalues --- 0.23866 0.24284 0.24674 0.24823 0.24961 Eigenvalues --- 0.25052 0.25215 0.25783 0.25900 0.26361 Eigenvalues --- 0.27542 0.28918 0.32201 0.33579 0.34341 Eigenvalues --- 0.34460 0.34844 0.34976 0.35240 0.35339 Eigenvalues --- 0.35369 0.35401 0.35448 0.35572 0.35820 Eigenvalues --- 0.35845 0.35970 0.36274 0.37083 0.40342 Eigenvalues --- 0.40603 0.40928 0.41360 0.42081 0.42488 Eigenvalues --- 0.43229 0.44406 0.44917 0.45636 0.45977 Eigenvalues --- 0.46459 0.46656 0.47007 0.47436 0.48945 Eigenvalues --- 0.49550 0.51182 0.51678 0.52424 0.52483 Eigenvalues --- 0.53659 0.54411 0.55307 0.56629 0.57204 Eigenvalues --- 0.60149 0.66808 1.27041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.59569982D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.08566429D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 -0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 -0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 -0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 -0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 -0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76747 -0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 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0.00938 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D29 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 -0.00000 -0.00000 1.14619 D31 -0.96776 0.00000 0.00000 -0.00000 -0.00000 -0.96776 D32 -3.01125 0.00000 0.00000 0.00000 0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 -0.00000 -0.00000 -3.04700 D34 1.12223 0.00000 0.00000 -0.00000 -0.00000 1.12223 D35 -0.92126 0.00000 0.00000 0.00000 0.00000 -0.92126 D36 -0.95802 -0.00000 0.00000 -0.00000 -0.00000 -0.95802 D37 -3.07197 0.00000 0.00000 -0.00000 -0.00000 -3.07197 D38 1.16773 0.00000 0.00000 0.00000 0.00000 1.16773 D39 -0.04576 0.00000 0.00000 0.00000 0.00000 -0.04576 D40 -3.12752 -0.00000 0.00000 0.00000 0.00000 -3.12752 D41 1.99850 -0.00000 0.00000 0.00000 0.00000 1.99850 D42 -1.08325 -0.00000 0.00000 0.00000 0.00000 -1.08325 D43 -2.17921 -0.00000 0.00000 0.00000 0.00000 -2.17921 D44 1.02222 -0.00000 0.00000 0.00000 0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00000 -0.00000 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00000 -0.00000 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00000 -0.00000 2.22541 D50 -0.90387 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 0.00000 0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 -0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 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0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.482430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197593 5.351219 7.723076 2 9 0 -0.351446 7.412375 1.488957 3 9 0 2.969380 10.153668 4.811158 4 8 0 2.744510 5.923782 5.048026 5 1 0 1.798224 5.735781 4.992921 6 7 0 5.145897 6.096534 1.610929 7 7 0 4.904095 8.155176 2.515771 8 7 0 4.750341 7.200312 3.458158 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116463 9.160992 15.935328 11 6 0 5.139595 7.442899 1.429931 12 6 0 4.892688 5.983000 2.900737 13 6 0 4.428731 7.546264 4.818429 14 6 0 2.933034 7.315288 5.139483 15 6 0 2.023390 8.094933 4.132477 16 6 0 1.200374 7.391775 3.247526 17 6 0 0.433757 8.101267 2.335458 18 6 0 0.406878 9.497961 2.325294 19 6 0 1.252942 10.178772 3.177281 20 6 0 2.057611 9.486810 4.038907 21 6 0 2.582353 7.838042 6.474529 22 6 0 2.215821 7.116935 7.596727 23 6 0 1.756144 5.499255 9.344249 24 6 0 1.640009 6.842446 9.726897 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061380 6.429074 12.131470 27 6 0 0.705757 6.899092 13.385328 28 6 0 0.549584 8.275700 13.592401 29 6 0 0.753449 9.173308 12.535719 30 6 0 1.108340 8.692879 11.286405 31 6 0 0.182255 8.764379 14.884819 32 1 0 5.319717 7.913522 0.472836 33 1 0 4.804477 5.067721 3.467803 34 1 0 1.182471 6.309105 3.206040 35 1 0 -0.322603 9.997891 1.688769 36 1 0 2.599809 8.915537 6.602660 37 1 0 1.593534 4.616946 9.948377 38 1 0 1.182611 5.360134 11.993163 39 1 0 0.549715 6.207022 14.205472 40 1 0 0.632219 10.238560 12.699480 41 1 0 1.267658 9.378801 10.462052 42 1 0 4.684203 8.594223 4.960698 43 1 0 5.018564 6.927920 5.499760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043451 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785880 4.439574 4.574099 0.966353 0.000000 6 N 6.826884 5.653945 5.607052 4.196444 4.772309 7 N 6.504103 5.406183 3.606368 4.006900 4.651471 8 N 5.303319 5.472747 3.704692 2.860170 3.635292 9 N 2.600210 7.603625 4.751535 4.200939 4.248524 10 N 9.343998 14.553711 11.586846 11.713157 11.624730 11 C 7.254942 5.491443 4.846731 4.597256 5.174352 12 C 5.560364 5.615797 4.974263 3.037932 3.743536 13 C 4.270032 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018851 2.345450 3.633508 2.789473 2.479143 17 C 6.300819 1.344499 4.095220 4.176009 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817269 19 C 6.697902 3.616276 2.369882 4.881537 4.830534 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392823 2.688777 22 C 1.770325 6.631968 4.189152 2.863390 2.976874 23 C 1.686710 8.355092 6.609419 4.428839 4.357954 24 C 2.559289 8.494373 6.074201 4.894456 4.864182 25 C 3.990160 9.714676 7.077527 6.353436 6.299853 26 C 4.678321 10.780818 8.432084 7.298179 7.209887 27 C 6.056615 11.954279 9.446304 8.638191 8.542790 28 C 6.761472 12.167602 9.300130 9.129927 9.053250 29 C 6.313117 11.240669 8.095697 8.401744 8.354756 30 C 5.005045 9.988025 6.893925 7.018712 6.987725 31 C 8.185464 13.474490 10.544044 10.554461 10.470597 32 H 8.299340 5.783229 5.418799 5.614546 6.129816 33 H 4.998357 5.999731 5.571270 2.733754 3.436546 34 H 4.727752 2.553131 4.533223 2.445680 1.975044 35 H 8.022208 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092566 2.208853 3.374674 3.653033 37 H 2.419919 9.119165 7.677192 5.200578 5.084312 38 H 4.389067 10.812186 8.817693 7.140879 7.037291 39 H 6.743097 12.805261 10.473010 9.421049 9.308702 40 H 7.148503 11.603049 8.227706 9.034590 9.001424 41 H 4.958648 9.327635 5.952217 6.590139 6.592761 42 H 4.932650 6.229567 2.322682 3.301710 4.062094 43 H 3.922627 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565081 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523676 12 C 1.319322 2.206055 1.346414 6.798543 14.321026 13 C 3.592228 2.428781 1.439948 4.680917 12.118233 14 C 4.339680 3.387382 2.478443 3.777675 11.369095 15 C 4.483510 3.303912 2.948104 4.632350 12.042538 16 C 4.463547 3.851726 3.561361 5.553272 12.878063 17 C 5.171863 4.474298 4.550284 6.586839 13.652188 18 C 5.876931 4.697266 5.042642 6.827027 13.624259 19 C 5.854334 4.226518 4.602382 6.121896 12.871632 20 C 5.189081 3.492228 3.579963 5.031798 12.097834 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853709 1.340050 8.896628 23 C 8.464716 7.974435 6.819448 2.304577 7.768996 24 C 8.872237 8.023581 7.007091 1.339337 6.856053 25 C 10.294594 9.331485 8.370365 2.436388 5.385378 26 C 11.290512 10.497978 9.456721 3.715768 4.829081 27 C 12.609339 11.719687 10.723717 4.856651 3.506385 28 C 13.016549 11.902438 11.022962 5.057336 2.591653 29 C 12.170094 10.893292 10.112862 4.213148 3.509165 30 C 10.800820 9.571880 8.762042 2.828602 4.830296 31 C 14.420517 13.253688 12.404931 6.455272 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437667 33 H 2.150117 3.232440 2.133300 6.588495 14.014624 34 H 4.277653 4.211286 3.686124 5.762597 13.109358 35 H 6.717971 5.603383 6.057388 7.740380 14.272608 36 H 6.272697 4.752950 4.177879 2.555496 9.723018 37 H 9.182675 8.872571 7.665648 3.341613 7.708178 38 H 11.137357 10.558535 9.431928 4.075384 5.628035 39 H 13.407446 12.625571 11.581737 5.820454 3.487425 40 H 12.668292 11.238208 10.563707 4.851490 3.491761 41 H 10.205705 8.824076 8.119694 2.464676 5.649777 42 H 4.203875 2.493748 2.050606 4.786081 11.992086 43 H 3.978747 3.228537 2.077084 4.578327 11.842981 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769658 2.560710 1.565043 0.000000 16 C 4.338632 3.967127 3.593590 2.566605 1.398186 17 C 4.837184 4.968769 4.736348 3.837540 2.399219 18 C 5.236751 5.727877 5.118607 4.366369 2.801340 19 C 5.064021 5.561360 4.439493 3.856486 2.418341 20 C 4.525809 4.648631 3.161579 2.587111 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832574 5.523020 3.577741 2.567447 3.604793 23 C 8.823940 7.182671 5.640568 4.728964 5.828510 24 C 9.024815 7.610193 5.689059 4.789557 5.745715 25 C 10.388017 9.035298 7.007984 6.158270 7.019673 26 C 11.497070 10.004216 8.128206 7.292211 8.227055 27 C 12.762686 11.326795 9.363286 8.551488 9.422390 28 C 13.026413 11.765658 9.620938 8.834877 9.575747 29 C 12.065286 10.961033 8.701238 7.931402 8.566803 30 C 10.722105 9.590837 7.360329 6.558347 7.236956 31 C 14.399846 13.173553 10.993115 10.229283 10.929355 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368734 4.164163 34 H 4.483177 3.737013 3.829956 2.795546 2.180507 35 H 6.035776 6.692345 6.195193 5.450042 3.885440 36 H 5.947797 5.249886 2.898852 2.193792 2.665980 37 H 9.650103 7.900618 6.552527 5.674572 6.790130 38 H 11.470723 9.839962 8.172715 7.338905 8.365190 39 H 13.631171 12.112334 10.244848 9.439312 10.353798 40 H 12.455315 11.501163 9.152755 8.425724 8.940024 41 H 10.015929 9.046867 6.723173 5.946538 6.502536 42 H 3.741556 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768328 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970329 4.256547 2.987648 22 C 4.474619 5.641420 6.060491 5.462003 4.277782 23 C 6.407850 7.592254 8.189987 7.757743 6.643653 24 C 6.517461 7.594278 7.959654 7.360595 6.286516 25 C 7.820764 8.806672 9.051005 8.393174 7.398449 26 C 8.937034 9.957510 10.295995 9.709502 8.708146 27 C 10.161812 11.118401 11.365201 10.735918 9.791802 28 C 10.402946 11.258891 11.334107 10.610896 9.747317 29 C 9.468059 10.261424 10.221462 9.425541 8.602032 30 C 8.144011 8.995806 9.024506 8.245403 7.352392 31 C 11.762109 12.569386 12.582936 11.841171 11.030534 32 H 4.994008 5.232324 5.484344 5.383683 5.082660 33 H 4.294102 5.439467 6.345961 6.230621 5.234479 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891405 2.682007 37 H 7.263309 8.452344 9.129285 8.769131 7.671556 38 H 8.978533 10.067068 10.544717 10.047088 9.003625 39 H 11.040995 12.020767 12.328394 11.742671 10.788411 40 H 9.887690 10.583967 10.403028 9.542596 8.809222 41 H 7.483461 8.268557 8.183030 7.328578 6.472441 42 H 4.064222 5.020078 5.104664 4.179105 2.923250 43 H 4.457163 5.692979 6.160356 5.490160 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729671 3.019249 2.507521 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470383 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596907 7.811437 9.860512 10.016242 11.359711 33 H 4.653270 5.286628 6.634092 7.234623 8.680105 34 H 3.870444 4.582416 6.217923 6.558611 7.926466 35 H 6.000601 7.046096 9.119500 8.855517 9.882823 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209237 4.845877 2.713861 2.746347 2.166696 39 H 8.158390 6.875999 5.058448 4.652971 3.404579 40 H 6.950936 6.187926 5.914541 4.624443 3.405366 41 H 4.472438 3.771623 4.066815 2.666870 2.148453 42 H 2.698382 3.901786 6.112927 5.920514 7.114297 43 H 2.777341 3.505477 5.240664 5.412082 6.726025 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500431 13.749551 13.964539 12.959592 11.630837 33 H 9.535365 10.886264 11.441274 10.746803 9.377299 34 H 8.927058 10.207510 10.589832 9.768861 8.424973 35 H 11.122135 12.143705 12.059151 10.931339 9.791081 36 H 6.254359 7.325167 7.312271 6.219059 4.920521 37 H 2.886674 4.220067 5.268322 5.306648 4.317286 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320618 9.469736 9.576159 8.553778 7.267124 43 H 7.738717 8.987955 9.342331 8.528640 7.203485 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859957 4.163398 0.000000 34 H 11.975922 5.211656 3.837770 0.000000 35 H 13.263189 6.136682 7.332018 4.263156 0.000000 36 H 8.629113 6.780610 5.430799 4.509918 5.818789 37 H 6.600103 10.702231 7.246461 6.963583 10.042275 38 H 4.577256 12.504134 9.267426 8.838217 11.399780 39 H 2.671444 14.637293 11.605970 11.018090 13.107230 40 H 2.674208 13.299220 11.374057 10.289256 11.054653 41 H 4.595268 10.878910 8.945056 7.879087 8.937713 42 H 10.898838 4.583464 3.831373 4.534613 6.143607 43 H 10.716427 5.131478 2.763154 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611117 2.214121 0.000000 39 H 8.327166 4.662698 2.451956 0.000000 40 H 6.541637 6.332079 4.959925 4.304430 0.000000 41 H 4.109033 4.800554 4.301304 4.958711 2.479728 42 H 2.672822 7.088576 8.495648 10.404737 8.888822 43 H 3.319245 6.071378 7.703037 9.812223 9.057391 41 42 43 41 H 0.000000 42 H 6.523284 0.000000 43 H 6.685840 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278603135 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000039 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 632. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2177 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2482. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2834 2589. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000889 0.000000141 0.000000286 2 9 -0.000001269 -0.000001443 0.000000625 3 9 -0.000001328 -0.000000071 -0.000000578 4 8 0.000000116 -0.000000033 0.000000065 5 1 0.000000041 -0.000000345 0.000000326 6 7 -0.000000747 0.000000250 -0.000000557 7 7 -0.000001289 0.000000250 -0.000000780 8 7 -0.000000641 0.000000319 -0.000000571 9 7 0.000000437 0.000000152 0.000000003 10 7 0.000001751 0.000000439 0.000000340 11 6 -0.000001336 0.000000248 -0.000000730 12 6 -0.000000601 0.000000357 -0.000000428 13 6 -0.000000523 0.000000395 -0.000000504 14 6 -0.000000371 0.000000046 -0.000000178 15 6 -0.000000778 -0.000000458 0.000000045 16 6 -0.000000868 -0.000000728 0.000000226 17 6 -0.000001277 -0.000001081 0.000000376 18 6 -0.000001652 -0.000001135 0.000000184 19 6 -0.000001734 -0.000000791 -0.000000111 20 6 -0.000001249 -0.000000305 -0.000000163 21 6 -0.000000186 0.000000046 -0.000000190 22 6 0.000000306 0.000000127 0.000000067 23 6 0.000001211 0.000000178 0.000000338 24 6 0.000000873 0.000000185 0.000000304 25 6 0.000001122 0.000000279 0.000000244 26 6 0.000001641 0.000000342 0.000000393 27 6 0.000001808 0.000000429 0.000000456 28 6 0.000001448 0.000000328 0.000000270 29 6 0.000000873 0.000000264 0.000000176 30 6 0.000000743 0.000000184 0.000000097 31 6 0.000001561 0.000000426 0.000000388 32 1 -0.000001666 0.000000142 -0.000000831 33 1 -0.000000084 0.000000358 -0.000000320 34 1 -0.000000530 -0.000000773 0.000000402 35 1 -0.000002034 -0.000001411 0.000000312 36 1 -0.000000482 0.000000098 -0.000000269 37 1 0.000001648 0.000000186 0.000000538 38 1 0.000001938 0.000000320 0.000000507 39 1 0.000002212 0.000000428 0.000000580 40 1 0.000000605 0.000000266 0.000000043 41 1 0.000000319 0.000000183 -0.000000020 42 1 -0.000000766 0.000000532 -0.000000746 43 1 -0.000000133 0.000000677 -0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 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 0.000000021 Search for a local minimum. Step number 64 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 64 DE= 7.28D-12 DEPred=-3.48D-12 R=-2.09D+00 Trust test=-2.09D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00075 0.00278 0.00433 0.00450 0.00660 Eigenvalues --- 0.01160 0.01516 0.01561 0.01690 0.01798 Eigenvalues --- 0.01832 0.01846 0.01927 0.02046 0.02072 Eigenvalues --- 0.02075 0.02106 0.02138 0.02144 0.02178 Eigenvalues --- 0.02184 0.02192 0.02211 0.02218 0.02289 Eigenvalues --- 0.02331 0.02423 0.02481 0.02503 0.02532 Eigenvalues --- 0.02630 0.03998 0.04341 0.04760 0.05158 Eigenvalues --- 0.05527 0.06364 0.06567 0.07076 0.07315 Eigenvalues --- 0.07679 0.08394 0.09376 0.11978 0.12711 Eigenvalues --- 0.15200 0.15724 0.15827 0.15942 0.15958 Eigenvalues --- 0.15995 0.16006 0.16007 0.16034 0.16165 Eigenvalues --- 0.16240 0.16500 0.18844 0.21070 0.22030 Eigenvalues --- 0.22585 0.22953 0.23026 0.23675 0.23734 Eigenvalues --- 0.23866 0.24286 0.24681 0.24825 0.24980 Eigenvalues --- 0.25055 0.25215 0.25785 0.25903 0.26350 Eigenvalues --- 0.27555 0.28932 0.32203 0.33595 0.34346 Eigenvalues --- 0.34435 0.34855 0.34976 0.35242 0.35340 Eigenvalues --- 0.35369 0.35400 0.35449 0.35572 0.35819 Eigenvalues --- 0.35850 0.35968 0.36333 0.37148 0.40348 Eigenvalues --- 0.40639 0.40982 0.41355 0.42094 0.42490 Eigenvalues --- 0.43261 0.44410 0.45008 0.45633 0.46024 Eigenvalues --- 0.46461 0.46658 0.47032 0.47469 0.48963 Eigenvalues --- 0.49535 0.51209 0.51679 0.52440 0.52581 Eigenvalues --- 0.53666 0.54397 0.55329 0.56598 0.57178 Eigenvalues --- 0.60160 0.66894 1.27036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-7.12636266D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.46340672D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 -0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 -0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00001 -0.00001 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 -0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.13685 0.00000 0.00000 0.00000 0.00000 3.13685 D10 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D11 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10648 -0.00000 0.00000 -0.00000 -0.00000 -3.10648 D14 0.00128 -0.00000 0.00000 0.00000 0.00000 0.00128 D15 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D16 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D17 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D18 3.10427 0.00000 0.00000 0.00000 0.00000 3.10428 D19 -0.03799 -0.00000 0.00000 -0.00000 -0.00000 -0.03799 D20 1.78242 -0.00000 0.00000 -0.00000 -0.00000 1.78242 D21 -0.33283 -0.00000 0.00000 -0.00000 -0.00000 -0.33284 D22 -2.41164 -0.00000 0.00000 -0.00000 -0.00000 -2.41164 D23 -1.31094 0.00000 0.00000 -0.00000 -0.00000 -1.31094 D24 2.85700 -0.00000 0.00000 -0.00000 -0.00000 2.85700 D25 0.77819 0.00000 0.00000 -0.00000 -0.00000 0.77819 D26 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00954 -0.00000 0.00000 -0.00000 -0.00000 -0.00954 D29 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D30 1.14619 0.00000 0.00000 -0.00000 -0.00000 1.14619 D31 -0.96776 -0.00000 0.00000 -0.00000 -0.00000 -0.96776 D32 -3.01125 0.00000 0.00000 -0.00000 -0.00000 -3.01125 D33 -3.04700 0.00000 0.00000 -0.00000 -0.00000 -3.04700 D34 1.12223 -0.00000 0.00000 0.00000 0.00000 1.12223 D35 -0.92126 0.00000 0.00000 -0.00000 -0.00000 -0.92126 D36 -0.95802 0.00000 0.00000 -0.00000 -0.00000 -0.95802 D37 -3.07197 -0.00000 0.00000 0.00000 0.00000 -3.07197 D38 1.16773 0.00000 0.00000 -0.00000 -0.00000 1.16772 D39 -0.04576 0.00000 0.00000 -0.00000 -0.00000 -0.04576 D40 -3.12752 0.00000 0.00000 -0.00000 -0.00000 -3.12752 D41 1.99850 -0.00000 0.00000 -0.00000 -0.00000 1.99850 D42 -1.08325 -0.00000 0.00000 -0.00000 -0.00000 -1.08325 D43 -2.17921 0.00000 0.00000 -0.00000 -0.00000 -2.17921 D44 1.02222 0.00000 0.00000 -0.00000 -0.00000 1.02222 D45 0.09491 0.00000 0.00000 0.00001 0.00001 0.09492 D46 -3.03436 0.00000 0.00000 0.00000 0.00000 -3.03436 D47 -1.95968 0.00000 0.00000 0.00001 0.00001 -1.95968 D48 1.19423 0.00000 0.00000 0.00000 0.00000 1.19423 D49 2.22541 0.00000 0.00000 0.00001 0.00001 2.22541 D50 -0.90387 0.00000 0.00000 0.00000 0.00000 -0.90386 D51 -3.10682 0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 -0.00000 -0.00000 -0.02302 D54 3.05273 0.00000 0.00000 -0.00000 -0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 -0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 -0.00000 0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 0.00000 0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 -0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08478 0.00000 0.00000 -0.00000 -0.00000 0.08477 D72 -3.11467 0.00000 0.00000 -0.00001 -0.00001 -3.11468 D73 -3.06895 0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 0.00000 0.00000 -0.00000 -0.00000 0.01479 D75 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D76 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12867 -0.00000 0.00000 0.00001 0.00001 -3.12866 D78 0.00250 0.00000 0.00000 0.00001 0.00001 0.00250 D79 -3.08506 0.00000 0.00000 0.00007 0.00007 -3.08499 D80 0.05685 0.00000 0.00000 0.00007 0.00007 0.05692 D81 0.06752 0.00000 0.00000 0.00007 0.00007 0.06759 D82 -3.07376 0.00000 0.00000 0.00007 0.00007 -3.07369 D83 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00001 0.00001 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 0.00000 0.00000 -0.00001 -0.00001 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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 0.000045 0.000004 NO Predicted change in Energy=-8.420991D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197566 5.351220 7.723071 2 9 0 -0.351432 7.412409 1.488934 3 9 0 2.969395 10.153668 4.811162 4 8 0 2.744485 5.923783 5.048022 5 1 0 1.798198 5.735791 4.992915 6 7 0 5.145896 6.096514 1.610939 7 7 0 4.904103 8.155159 2.515780 8 7 0 4.750338 7.200295 3.458166 9 7 0 1.890973 7.721233 8.747829 10 7 0 -0.116447 9.160983 15.935337 11 6 0 5.139604 7.442879 1.429941 12 6 0 4.892678 5.982982 2.900745 13 6 0 4.428723 7.546249 4.818435 14 6 0 2.933023 7.315287 5.139482 15 6 0 2.023391 8.094942 4.132472 16 6 0 1.200376 7.391793 3.247513 17 6 0 0.433770 8.101293 2.335442 18 6 0 0.406904 9.497987 2.325280 19 6 0 1.252968 10.178789 3.177274 20 6 0 2.057625 9.486818 4.038904 21 6 0 2.582341 7.838043 6.474527 22 6 0 2.215806 7.116937 7.596724 23 6 0 1.756124 5.499256 9.344245 24 6 0 1.640000 6.842448 9.726896 25 6 0 1.265420 7.317472 11.067668 26 6 0 1.061459 6.429078 12.131490 27 6 0 0.705840 6.899094 13.385350 28 6 0 0.549591 8.275696 13.592406 29 6 0 0.753377 9.173300 12.535706 30 6 0 1.108264 8.692873 11.286390 31 6 0 0.182266 8.764372 14.884827 32 1 0 5.319734 7.913501 0.472847 33 1 0 4.804457 5.067704 3.467811 34 1 0 1.182464 6.309123 3.206025 35 1 0 -0.322568 9.997925 1.688750 36 1 0 2.599804 8.915537 6.602659 37 1 0 1.593505 4.616949 9.948373 38 1 0 1.182755 5.360143 11.993195 39 1 0 0.549862 6.207027 14.205509 40 1 0 0.632088 10.238547 12.699454 41 1 0 1.267522 9.378793 10.462023 42 1 0 4.684205 8.594206 4.960707 43 1 0 5.018548 6.927899 5.499769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043462 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789773 4.946496 4.242477 0.000000 5 H 2.785883 4.439576 4.574098 0.966353 0.000000 6 N 6.826879 5.653944 5.607056 4.196445 4.772313 7 N 6.504098 5.406176 3.606371 4.006899 4.651471 8 N 5.303313 5.472744 3.704695 2.860170 3.635293 9 N 2.600210 7.603638 4.751535 4.200938 4.248526 10 N 9.343996 14.553738 11.586851 11.713156 11.624733 11 C 7.254937 5.491438 4.846734 4.597255 5.174353 12 C 5.560357 5.615796 4.974266 3.037933 3.743539 13 C 4.270026 5.826953 2.988031 2.349843 3.198103 14 C 3.327670 4.911575 2.857538 1.407194 1.950415 15 C 4.522250 3.618553 2.365142 2.464171 2.521243 16 C 5.018859 2.345450 3.633508 2.789473 2.479145 17 C 6.300828 1.344499 4.095220 4.176009 3.810436 18 C 7.038344 2.371536 3.629860 5.064834 4.817270 19 C 6.697907 3.616276 2.369882 4.881537 4.830534 20 C 5.540383 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800373 2.877276 2.392822 2.688776 22 C 1.770326 6.631976 4.189152 2.863389 2.976874 23 C 1.686710 8.355110 6.609419 4.428839 4.357957 24 C 2.559288 8.494391 6.074201 4.894455 4.864185 25 C 3.990159 9.714698 7.077528 6.353435 6.299856 26 C 4.678319 10.780872 8.432081 7.298179 7.209901 27 C 6.056613 11.954331 9.446303 8.638191 8.542803 28 C 6.761470 12.167627 9.300134 9.129926 9.053253 29 C 6.313116 11.240663 8.095706 8.401743 8.354748 30 C 5.005044 9.988015 6.893933 7.018711 6.987716 31 C 8.185462 13.474516 10.544049 10.554460 10.470600 32 H 8.299335 5.783222 5.418802 5.614545 6.129817 33 H 4.998350 5.999733 5.571272 2.733757 3.436551 34 H 4.727760 2.553131 4.533223 2.445680 1.975048 35 H 8.022217 2.593386 4.539904 6.106567 5.794906 36 H 3.757855 6.092567 2.208852 3.374674 3.653031 37 H 2.419920 9.119182 7.677192 5.200578 5.084316 38 H 4.389064 10.812263 8.817685 7.140877 7.037315 39 H 6.743095 12.805333 10.473007 9.421048 9.308721 40 H 7.148502 11.603022 8.227719 9.034590 9.001409 41 H 4.958647 9.327593 5.952230 6.590138 6.592740 42 H 4.932644 6.229565 2.322683 3.301711 4.062094 43 H 3.922617 6.719987 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010583 6.935826 6.035551 0.000000 10 N 15.565077 14.363221 13.535497 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011402 15.523674 12 C 1.319322 2.206055 1.346414 6.798540 14.321020 13 C 3.592228 2.428781 1.439948 4.680912 12.118228 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483512 3.303909 2.948104 4.632356 12.042549 16 C 4.463547 3.851721 3.561359 5.553281 12.878079 17 C 5.171863 4.474293 4.550282 6.586851 13.652210 18 C 5.876933 4.697262 5.042642 6.827038 13.624284 19 C 5.854337 4.226516 4.602382 6.121904 12.871651 20 C 5.189084 3.492228 3.579964 5.031803 12.097846 21 C 5.767081 4.600306 3.769000 2.378978 9.926759 22 C 6.742130 5.841304 4.853706 1.340050 8.896628 23 C 8.464709 7.974429 6.819441 2.304578 7.768994 24 C 8.872231 8.023576 7.007084 1.339337 6.856052 25 C 10.294589 9.331480 8.370358 2.436389 5.385378 26 C 11.290492 10.497959 9.456698 3.715766 4.829081 27 C 12.609322 11.719670 10.723696 4.856650 3.506385 28 C 13.016544 11.902435 11.022957 5.057337 2.591653 29 C 12.170102 10.893303 10.112872 4.213150 3.509164 30 C 10.800829 9.571892 8.762053 2.828605 4.830296 31 C 14.420513 13.253686 12.404926 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150117 3.232440 2.133300 6.588490 14.014616 34 H 4.277650 4.211280 3.686121 5.762607 13.109373 35 H 6.717972 5.603379 6.057387 7.740393 14.272638 36 H 6.272698 4.752951 4.177880 2.555496 9.723021 37 H 9.182669 8.872566 7.665641 3.341612 7.708172 38 H 11.137324 10.558501 9.431889 4.075380 5.628036 39 H 13.407421 12.625545 11.581707 5.820452 3.487425 40 H 12.668309 11.238231 10.563728 4.851494 3.491760 41 H 10.205725 8.824102 8.119721 2.464681 5.649777 42 H 4.203875 2.493749 2.050607 4.786076 11.992081 43 H 3.978746 3.228537 2.077084 4.578318 11.842969 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769659 2.560709 1.565043 0.000000 16 C 4.338628 3.967126 3.593589 2.566605 1.398186 17 C 4.837180 4.968769 4.736347 3.837539 2.399219 18 C 5.236749 5.727878 5.118606 4.366369 2.801340 19 C 5.064021 5.561362 4.439493 3.856486 2.418341 20 C 4.525811 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642286 2.497381 1.476007 2.421497 22 C 6.832572 5.523017 3.577737 2.567447 3.604797 23 C 8.823934 7.182663 5.640560 4.728963 5.828516 24 C 9.024810 7.610186 5.689051 4.789557 5.745721 25 C 10.388012 9.035291 7.007976 6.158270 7.019681 26 C 11.497052 10.004193 8.128180 7.292208 8.227071 27 C 12.762671 11.326774 9.363263 8.551485 9.422407 28 C 13.026410 11.765651 9.620932 8.834878 9.575757 29 C 12.065296 10.961041 8.701249 7.931406 8.566805 30 C 10.722115 9.590846 7.360342 6.558351 7.236955 31 C 14.399843 13.173546 10.993110 10.229284 10.929365 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483172 3.737011 3.829954 2.795546 2.180507 35 H 6.035774 6.692345 6.195193 5.450042 3.885440 36 H 5.947799 5.249887 2.898853 2.193792 2.665981 37 H 9.650097 7.900610 6.552520 5.674572 6.790136 38 H 11.470692 9.839924 8.172671 7.338898 8.365212 39 H 13.631147 12.112304 10.244815 9.439308 10.353820 40 H 12.455335 11.501180 9.152779 8.425730 8.940019 41 H 10.015951 9.046889 6.723206 5.946545 6.502525 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538727 4.670941 4.970331 4.256548 2.987649 22 C 4.474626 5.641427 6.060498 5.462008 4.277785 23 C 6.407862 7.592269 8.190000 7.757752 6.643659 24 C 6.517473 7.594293 7.959669 7.360605 6.286522 25 C 7.820778 8.806690 9.051023 8.393187 7.398457 26 C 8.937066 9.957553 10.296037 9.709531 8.708161 27 C 10.161843 11.118443 11.365243 10.735947 9.791818 28 C 10.402962 11.258911 11.334129 10.610913 9.747327 29 C 9.468057 10.261420 10.221461 9.425542 8.602035 30 C 8.144005 8.995798 9.024500 8.245401 7.352393 31 C 11.762125 12.569407 12.582959 11.841189 11.030546 32 H 4.994003 5.232320 5.484342 5.383683 5.082661 33 H 4.294104 5.439469 6.345964 6.230624 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854261 4.841903 3.891405 2.682007 37 H 7.263321 8.452359 9.129299 8.769140 7.671562 38 H 8.978578 10.067129 10.544775 10.047126 9.003644 39 H 11.041037 12.020824 12.328450 11.742709 10.788430 40 H 9.887676 10.583947 10.403010 9.542587 8.809221 41 H 7.483436 8.268523 8.182997 7.328558 6.472433 42 H 4.064221 5.020077 5.104664 4.179105 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024906 4.729669 3.019248 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470387 5.546248 4.968855 3.756113 2.421037 30 C 5.104670 4.162194 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620880 5.694122 4.223440 32 H 6.596907 7.811435 9.860507 10.016238 11.359707 33 H 4.653270 5.286625 6.634083 7.234615 8.680096 34 H 3.870447 4.582422 6.217935 6.558623 7.926479 35 H 6.000604 7.046104 9.119516 8.855535 9.882845 36 H 1.085226 2.090594 4.460837 3.870372 4.926530 37 H 4.839509 3.488187 1.081611 2.236976 2.941647 38 H 6.209229 4.845872 2.713861 2.746346 2.166696 39 H 8.158386 6.875997 5.058447 4.652970 3.404579 40 H 6.950944 6.187929 5.914538 4.624443 3.405366 41 H 4.472447 3.771627 4.066812 2.666870 2.148453 42 H 2.698382 3.901782 6.112919 5.920506 7.114289 43 H 2.777340 3.505470 5.240651 5.412069 6.726011 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500415 13.749537 13.964537 12.959602 11.630847 33 H 9.535340 10.886241 11.441265 10.746809 9.377306 34 H 8.927091 10.207541 10.589847 9.768857 8.424967 35 H 11.122185 12.143756 12.059177 10.931336 9.791073 36 H 6.254355 7.325165 7.312273 6.219066 4.920529 37 H 2.886673 4.220064 5.268317 5.306641 4.317280 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320588 9.469710 9.576153 8.553793 7.267142 43 H 7.738675 8.987918 9.342318 8.528653 7.203501 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859948 4.163398 0.000000 34 H 11.975936 5.211650 3.837771 0.000000 35 H 13.263218 6.136678 7.332020 4.263156 0.000000 36 H 8.629116 6.780612 5.430800 4.509919 5.818791 37 H 6.600098 10.702226 7.246453 6.963596 10.042291 38 H 4.577257 12.504106 9.267386 8.838265 11.399851 39 H 2.671444 14.637272 11.605938 11.018133 13.107299 40 H 2.674208 13.299240 11.374072 10.289241 11.054631 41 H 4.595268 10.878931 8.945077 7.879062 8.937674 42 H 10.898833 4.583464 3.831372 4.534611 6.143606 43 H 10.716415 5.131479 2.763153 4.512170 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611107 2.214126 0.000000 39 H 8.327161 4.662697 2.451957 0.000000 40 H 6.541649 6.332072 4.959926 4.304430 0.000000 41 H 4.109048 4.800547 4.301304 4.958711 2.479728 42 H 2.672823 7.088569 8.495599 10.404699 8.888853 43 H 3.319246 6.071366 7.702970 9.812171 9.057421 41 42 43 41 H 0.000000 42 H 6.523326 0.000000 43 H 6.685884 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168474 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5276646533 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 4.33D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1697 176. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2823 1266. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000863 0.000000116 0.000000301 2 9 -0.000001279 -0.000001456 0.000000628 3 9 -0.000001323 -0.000000046 -0.000000531 4 8 0.000000073 -0.000000029 0.000000024 5 1 0.000000064 -0.000000357 0.000000331 6 7 -0.000000939 0.000000250 -0.000000606 7 7 -0.000001200 0.000000279 -0.000000746 8 7 -0.000000798 0.000000336 -0.000000612 9 7 0.000000399 0.000000163 0.000000053 10 7 0.000001731 0.000000447 0.000000358 11 6 -0.000001267 0.000000194 -0.000000699 12 6 -0.000000372 0.000000352 -0.000000425 13 6 -0.000000564 0.000000420 -0.000000536 14 6 -0.000000344 0.000000006 -0.000000183 15 6 -0.000000809 -0.000000443 0.000000021 16 6 -0.000000829 -0.000000745 0.000000248 17 6 -0.000001255 -0.000001049 0.000000357 18 6 -0.000001679 -0.000001101 0.000000222 19 6 -0.000001743 -0.000000822 -0.000000130 20 6 -0.000001242 -0.000000326 -0.000000205 21 6 -0.000000173 0.000000110 -0.000000221 22 6 0.000000293 0.000000048 0.000000131 23 6 0.000001272 0.000000208 0.000000323 24 6 0.000000920 0.000000161 0.000000295 25 6 0.000001089 0.000000272 0.000000221 26 6 0.000001636 0.000000332 0.000000375 27 6 0.000001772 0.000000375 0.000000453 28 6 0.000001435 0.000000333 0.000000293 29 6 0.000000913 0.000000302 0.000000164 30 6 0.000000755 0.000000178 0.000000090 31 6 0.000001592 0.000000419 0.000000379 32 1 -0.000001682 0.000000142 -0.000000816 33 1 -0.000000080 0.000000364 -0.000000317 34 1 -0.000000531 -0.000000776 0.000000414 35 1 -0.000002013 -0.000001426 0.000000320 36 1 -0.000000485 0.000000125 -0.000000262 37 1 0.000001643 0.000000211 0.000000494 38 1 0.000001900 0.000000347 0.000000535 39 1 0.000002200 0.000000430 0.000000572 40 1 0.000000620 0.000000271 0.000000047 41 1 0.000000337 0.000000184 -0.000000001 42 1 -0.000000769 0.000000528 -0.000000750 43 1 -0.000000132 0.000000676 -0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002200 RMS 0.000000773 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 0.000000023 Search for a local minimum. Step number 65 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 65 DE= 4.55D-13 DEPred=-8.42D-12 R=-5.40D-02 Trust test=-5.40D-02 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 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 --- 0.00085 0.00281 0.00421 0.00436 0.00651 Eigenvalues --- 0.01158 0.01517 0.01564 0.01692 0.01800 Eigenvalues --- 0.01821 0.01838 0.01904 0.02044 0.02072 Eigenvalues --- 0.02075 0.02112 0.02138 0.02144 0.02179 Eigenvalues --- 0.02183 0.02194 0.02211 0.02217 0.02295 Eigenvalues --- 0.02348 0.02425 0.02482 0.02503 0.02531 Eigenvalues --- 0.02624 0.03987 0.04339 0.04759 0.05156 Eigenvalues --- 0.05527 0.06354 0.06560 0.07105 0.07315 Eigenvalues --- 0.07675 0.08396 0.09356 0.12013 0.12722 Eigenvalues --- 0.15232 0.15717 0.15819 0.15940 0.15953 Eigenvalues --- 0.15997 0.16006 0.16008 0.16028 0.16157 Eigenvalues --- 0.16228 0.16495 0.18853 0.21039 0.22032 Eigenvalues --- 0.22584 0.22973 0.23026 0.23657 0.23701 Eigenvalues --- 0.23859 0.24275 0.24681 0.24820 0.24956 Eigenvalues --- 0.25050 0.25225 0.25795 0.25907 0.26355 Eigenvalues --- 0.27524 0.28922 0.32181 0.33577 0.34337 Eigenvalues --- 0.34429 0.34839 0.34977 0.35240 0.35338 Eigenvalues --- 0.35368 0.35401 0.35447 0.35574 0.35815 Eigenvalues --- 0.35844 0.35970 0.36242 0.37064 0.40344 Eigenvalues --- 0.40605 0.40912 0.41338 0.42090 0.42489 Eigenvalues --- 0.43282 0.44412 0.44903 0.45637 0.45938 Eigenvalues --- 0.46449 0.46659 0.47022 0.47478 0.48917 Eigenvalues --- 0.49539 0.51212 0.51660 0.52407 0.52474 Eigenvalues --- 0.53626 0.54436 0.55315 0.56633 0.57251 Eigenvalues --- 0.60155 0.66822 1.27034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.08114235D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.50311948D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 -0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 -0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 -0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00001 0.00001 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 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0.00938 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D29 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 -0.00000 -0.00000 1.14619 D31 -0.96776 0.00000 0.00000 -0.00000 -0.00000 -0.96776 D32 -3.01125 0.00000 0.00000 0.00000 0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 -0.00000 -0.00000 -3.04700 D34 1.12223 0.00000 0.00000 -0.00000 -0.00000 1.12223 D35 -0.92126 0.00000 0.00000 0.00000 0.00000 -0.92126 D36 -0.95802 -0.00000 0.00000 -0.00000 -0.00000 -0.95802 D37 -3.07197 0.00000 0.00000 -0.00000 -0.00000 -3.07197 D38 1.16772 0.00000 0.00000 0.00000 0.00000 1.16773 D39 -0.04576 -0.00000 0.00000 0.00000 0.00000 -0.04576 D40 -3.12752 -0.00000 0.00000 0.00000 0.00000 -3.12752 D41 1.99850 -0.00000 0.00000 0.00000 0.00000 1.99850 D42 -1.08325 -0.00000 0.00000 0.00000 0.00000 -1.08325 D43 -2.17921 -0.00000 0.00000 0.00000 0.00000 -2.17921 D44 1.02222 -0.00000 0.00000 0.00000 0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00001 -0.00001 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00001 -0.00001 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22540 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 -0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00001 0.00001 -3.11467 D73 -3.06895 -0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00001 -0.00001 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00001 -0.00001 0.00250 D79 -3.08499 -0.00000 0.00000 -0.00008 -0.00008 -3.08506 D80 0.05692 -0.00000 0.00000 -0.00007 -0.00007 0.05685 D81 0.06759 -0.00000 0.00000 -0.00008 -0.00008 0.06751 D82 -3.07369 -0.00000 0.00000 -0.00008 -0.00008 -3.07377 D83 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00001 -0.00001 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00001 -0.00001 -3.13414 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00001 0.00001 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00414 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.163942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197595 5.351219 7.723077 2 9 0 -0.351447 7.412371 1.488959 3 9 0 2.969378 10.153669 4.811157 4 8 0 2.744512 5.923782 5.048027 5 1 0 1.798226 5.735780 4.992922 6 7 0 5.145897 6.096535 1.610928 7 7 0 4.904095 8.155178 2.515771 8 7 0 4.750341 7.200314 3.458158 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116464 9.160992 15.935327 11 6 0 5.139595 7.442900 1.429931 12 6 0 4.892688 5.983002 2.900736 13 6 0 4.428731 7.546265 4.818428 14 6 0 2.933035 7.315288 5.139483 15 6 0 2.023389 8.094932 4.132478 16 6 0 1.200374 7.391774 3.247527 17 6 0 0.433756 8.101264 2.335458 18 6 0 0.406877 9.497958 2.325295 19 6 0 1.252940 10.178770 3.177281 20 6 0 2.057610 9.486809 4.038907 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215822 7.116935 7.596727 23 6 0 1.756146 5.499254 9.344249 24 6 0 1.640010 6.842446 9.726897 25 6 0 1.265422 7.317472 11.067666 26 6 0 1.061373 6.429073 12.131469 27 6 0 0.705750 6.899092 13.385327 28 6 0 0.549583 8.275700 13.592401 29 6 0 0.753455 9.173308 12.535721 30 6 0 1.108347 8.692879 11.286406 31 6 0 0.182254 8.764379 14.884819 32 1 0 5.319717 7.913523 0.472835 33 1 0 4.804477 5.067723 3.467802 34 1 0 1.182472 6.309104 3.206041 35 1 0 -0.322605 9.997888 1.688769 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593537 4.616946 9.948378 38 1 0 1.182598 5.360133 11.993160 39 1 0 0.549703 6.207021 14.205469 40 1 0 0.632231 10.238561 12.699482 41 1 0 1.267670 9.378802 10.462055 42 1 0 4.684202 8.594225 4.960697 43 1 0 5.018566 6.927922 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785880 4.439574 4.574099 0.966353 0.000000 6 N 6.826884 5.653944 5.607052 4.196444 4.772308 7 N 6.504104 5.406184 3.606369 4.006900 4.651472 8 N 5.303320 5.472747 3.704692 2.860170 3.635292 9 N 2.600210 7.603624 4.751535 4.200939 4.248524 10 N 9.343998 14.553710 11.586846 11.713156 11.624730 11 C 7.254942 5.491444 4.846731 4.597256 5.174352 12 C 5.560364 5.615796 4.974263 3.037931 3.743535 13 C 4.270033 5.826954 2.988029 2.349844 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464172 2.521242 16 C 5.018851 2.345450 3.633508 2.789473 2.479143 17 C 6.300818 1.344499 4.095220 4.176009 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817269 19 C 6.697902 3.616276 2.369882 4.881537 4.830534 20 C 5.540380 4.075424 1.368354 3.766340 3.879130 21 C 2.809129 5.800370 2.877277 2.392823 2.688778 22 C 1.770325 6.631967 4.189152 2.863390 2.976874 23 C 1.686710 8.355091 6.609420 4.428839 4.357954 24 C 2.559289 8.494372 6.074201 4.894456 4.864182 25 C 3.990160 9.714675 7.077527 6.353435 6.299853 26 C 4.678321 10.780814 8.432085 7.298180 7.209886 27 C 6.056615 11.954275 9.446304 8.638191 8.542790 28 C 6.761472 12.167601 9.300130 9.129927 9.053250 29 C 6.313118 11.240670 8.095697 8.401744 8.354757 30 C 5.005045 9.988027 6.893925 7.018712 6.987726 31 C 8.185464 13.474488 10.544043 10.554461 10.470597 32 H 8.299341 5.783230 5.418799 5.614546 6.129816 33 H 4.998356 5.999729 5.571269 2.733753 3.436544 34 H 4.727751 2.553131 4.533223 2.445680 1.975044 35 H 8.022208 2.593386 4.539904 6.106567 5.794905 36 H 3.757855 6.092566 2.208854 3.374674 3.653033 37 H 2.419919 9.119163 7.677192 5.200577 5.084312 38 H 4.389067 10.812180 8.817695 7.140879 7.037289 39 H 6.743097 12.805256 10.473011 9.421049 9.308700 40 H 7.148503 11.603052 8.227705 9.034590 9.001425 41 H 4.958648 9.327639 5.952216 6.590139 6.592763 42 H 4.932651 6.229567 2.322681 3.301710 4.062093 43 H 3.922628 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565081 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321026 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387383 2.478443 3.777676 11.369095 15 C 4.483509 3.303913 2.948104 4.632350 12.042538 16 C 4.463547 3.851727 3.561361 5.553271 12.878062 17 C 5.171862 4.474299 4.550283 6.586839 13.652187 18 C 5.876930 4.697267 5.042642 6.827027 13.624259 19 C 5.854333 4.226518 4.602381 6.121897 12.871631 20 C 5.189080 3.492229 3.579963 5.031798 12.097834 21 C 5.767081 4.600307 3.769001 2.378978 9.926757 22 C 6.742132 5.841308 4.853709 1.340050 8.896628 23 C 8.464716 7.974436 6.819449 2.304577 7.768996 24 C 8.872237 8.023582 7.007091 1.339337 6.856053 25 C 10.294595 9.331485 8.370365 2.436388 5.385378 26 C 11.290513 10.497980 9.456723 3.715768 4.829081 27 C 12.609340 11.719689 10.723718 4.856651 3.506385 28 C 13.016549 11.902438 11.022963 5.057336 2.591653 29 C 12.170093 10.893292 10.112861 4.213147 3.509165 30 C 10.800819 9.571880 8.762041 2.828602 4.830296 31 C 14.420518 13.253689 12.404931 6.455272 1.161939 32 H 2.151026 2.098743 3.121699 8.959283 16.437667 33 H 2.150117 3.232440 2.133300 6.588494 14.014625 34 H 4.277652 4.211288 3.686124 5.762597 13.109357 35 H 6.717970 5.603383 6.057388 7.740380 14.272607 36 H 6.272696 4.752951 4.177879 2.555496 9.723018 37 H 9.182675 8.872572 7.665648 3.341613 7.708179 38 H 11.137359 10.558538 9.431931 4.075385 5.628035 39 H 13.407448 12.625573 11.581740 5.820454 3.487425 40 H 12.668291 11.238207 10.563705 4.851490 3.491761 41 H 10.205703 8.824074 8.119691 2.464675 5.649777 42 H 4.203875 2.493748 2.050606 4.786081 11.992086 43 H 3.978747 3.228537 2.077084 4.578327 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259941 1.547105 0.000000 15 C 4.176080 3.769657 2.560710 1.565043 0.000000 16 C 4.338633 3.967126 3.593590 2.566605 1.398186 17 C 4.837184 4.968768 4.736348 3.837540 2.399219 18 C 5.236751 5.727875 5.118607 4.366370 2.801340 19 C 5.064020 5.561359 4.439492 3.856486 2.418341 20 C 4.525809 4.648630 3.161579 2.587111 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523020 3.577742 2.567447 3.604793 23 C 8.823940 7.182671 5.640569 4.728964 5.828509 24 C 9.024816 7.610193 5.689060 4.789558 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019673 26 C 11.497071 10.004218 8.128209 7.292212 8.227054 27 C 12.762688 11.326796 9.363289 8.551488 9.422389 28 C 13.026413 11.765659 9.620939 8.834877 9.575747 29 C 12.065285 10.961032 8.701237 7.931402 8.566804 30 C 10.722105 9.590836 7.360327 6.558347 7.236957 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275580 4.928658 33 H 3.147490 1.080315 2.847551 3.368733 4.164161 34 H 4.483178 3.737012 3.829956 2.795546 2.180507 35 H 6.035776 6.692343 6.195193 5.450043 3.885440 36 H 5.947798 5.249885 2.898852 2.193792 2.665981 37 H 9.650103 7.900618 6.552528 5.674572 6.790129 38 H 11.470726 9.839965 8.172719 7.338906 8.365189 39 H 13.631173 12.112336 10.244851 9.439313 10.353797 40 H 12.455314 11.501161 9.152753 8.425723 8.940024 41 H 10.015927 9.046865 6.723171 5.946537 6.502537 42 H 3.741556 3.332475 1.087991 2.175829 2.831106 43 H 4.104066 2.768329 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970329 4.256547 2.987649 22 C 4.474619 5.641419 6.060491 5.462003 4.277782 23 C 6.407849 7.592254 8.189987 7.757743 6.643653 24 C 6.517460 7.594277 7.959654 7.360595 6.286516 25 C 7.820763 8.806671 9.051005 8.393174 7.398449 26 C 8.937032 9.957507 10.295993 9.709501 8.708145 27 C 10.161810 11.118398 11.365199 10.735917 9.791801 28 C 10.402946 11.258890 11.334106 10.610896 9.747317 29 C 9.468059 10.261425 10.221464 9.425542 8.602032 30 C 8.144012 8.995807 9.024508 8.245405 7.352393 31 C 11.762108 12.569384 12.582935 11.841171 11.030534 32 H 4.994008 5.232325 5.484345 5.383683 5.082660 33 H 4.294100 5.439465 6.345959 6.230620 5.234478 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891406 2.682007 37 H 7.263309 8.452343 9.129285 8.769131 7.671557 38 H 8.978529 10.067063 10.544713 10.047086 9.003624 39 H 11.040992 12.020763 12.328390 11.742669 10.788410 40 H 9.887692 10.583970 10.403031 9.542598 8.809223 41 H 7.483464 8.268560 8.183034 7.328581 6.472442 42 H 4.064221 5.020078 5.104663 4.179104 2.923249 43 H 4.457163 5.692979 6.160356 5.490160 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596907 7.811437 9.860513 10.016243 11.359711 33 H 4.653269 5.286627 6.634092 7.234623 8.680105 34 H 3.870444 4.582415 6.217922 6.558610 7.926465 35 H 6.000602 7.046096 9.119500 8.855517 9.882823 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845878 2.713861 2.746348 2.166696 39 H 8.158390 6.876000 5.058448 4.652971 3.404579 40 H 6.950936 6.187925 5.914541 4.624443 3.405366 41 H 4.472437 3.771623 4.066815 2.666870 2.148453 42 H 2.698382 3.901786 6.112928 5.920515 7.114298 43 H 2.777341 3.505477 5.240666 5.412083 6.726026 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500433 13.749553 13.964539 12.959592 11.630837 33 H 9.535367 10.886265 11.441274 10.746802 9.377298 34 H 8.927055 10.207507 10.589831 9.768861 8.424974 35 H 11.122132 12.143703 12.059150 10.931341 9.791084 36 H 6.254360 7.325168 7.312270 6.219058 4.920520 37 H 2.886674 4.220068 5.268323 5.306649 4.317286 38 H 1.084647 2.129297 3.385087 3.875415 3.407670 39 H 2.147694 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320621 9.469738 9.576160 8.553777 7.267123 43 H 7.738720 8.987958 9.342331 8.528639 7.203483 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859957 4.163398 0.000000 34 H 11.975921 5.211657 3.837768 0.000000 35 H 13.263189 6.136682 7.332016 4.263156 0.000000 36 H 8.629113 6.780611 5.430798 4.509918 5.818790 37 H 6.600104 10.702231 7.246461 6.963583 10.042275 38 H 4.577256 12.504137 9.267429 8.838213 11.399776 39 H 2.671444 14.637295 11.605972 11.018087 13.107226 40 H 2.674208 13.299219 11.374055 10.289258 11.054657 41 H 4.595268 10.878908 8.945053 7.879089 8.937718 42 H 10.898839 4.583463 3.831373 4.534612 6.143606 43 H 10.716428 5.131478 2.763155 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611118 2.214121 0.000000 39 H 8.327166 4.662698 2.451956 0.000000 40 H 6.541636 6.332080 4.959925 4.304430 0.000000 41 H 4.109032 4.800554 4.301304 4.958711 2.479727 42 H 2.672822 7.088577 8.495653 10.404741 8.888819 43 H 3.319244 6.071379 7.703043 9.812228 9.057387 41 42 43 41 H 0.000000 42 H 6.523281 0.000000 43 H 6.685836 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278488780 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.44D-15 for 3393. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 362 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3393. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2599 1396. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000886 0.000000165 0.000000324 2 9 -0.000001271 -0.000001449 0.000000606 3 9 -0.000001322 -0.000000079 -0.000000577 4 8 0.000000151 -0.000000024 0.000000053 5 1 0.000000016 -0.000000338 0.000000330 6 7 -0.000000707 0.000000249 -0.000000580 7 7 -0.000001298 0.000000228 -0.000000794 8 7 -0.000000610 0.000000301 -0.000000576 9 7 0.000000455 0.000000111 -0.000000015 10 7 0.000001763 0.000000434 0.000000326 11 6 -0.000001355 0.000000276 -0.000000739 12 6 -0.000000636 0.000000384 -0.000000391 13 6 -0.000000542 0.000000377 -0.000000465 14 6 -0.000000410 0.000000085 -0.000000176 15 6 -0.000000718 -0.000000552 0.000000115 16 6 -0.000000887 -0.000000695 0.000000189 17 6 -0.000001277 -0.000001073 0.000000398 18 6 -0.000001658 -0.000001232 0.000000143 19 6 -0.000001743 -0.000000658 -0.000000105 20 6 -0.000001228 -0.000000325 -0.000000131 21 6 -0.000000197 0.000000011 -0.000000208 22 6 0.000000305 0.000000165 0.000000078 23 6 0.000001210 0.000000182 0.000000295 24 6 0.000000852 0.000000204 0.000000336 25 6 0.000001130 0.000000291 0.000000235 26 6 0.000001650 0.000000350 0.000000364 27 6 0.000001813 0.000000472 0.000000466 28 6 0.000001464 0.000000303 0.000000231 29 6 0.000000859 0.000000257 0.000000204 30 6 0.000000748 0.000000141 0.000000075 31 6 0.000001535 0.000000441 0.000000429 32 1 -0.000001660 0.000000139 -0.000000846 33 1 -0.000000089 0.000000356 -0.000000315 34 1 -0.000000541 -0.000000776 0.000000408 35 1 -0.000002056 -0.000001403 0.000000308 36 1 -0.000000485 0.000000095 -0.000000267 37 1 0.000001652 0.000000188 0.000000539 38 1 0.000001947 0.000000315 0.000000498 39 1 0.000002214 0.000000428 0.000000587 40 1 0.000000601 0.000000263 0.000000045 41 1 0.000000315 0.000000184 -0.000000027 42 1 -0.000000751 0.000000538 -0.000000749 43 1 -0.000000126 0.000000669 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002214 RMS 0.000000776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000033 Search for a local minimum. Step number 66 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 66 DE= 1.14D-11 DEPred=-1.16D-11 R=-9.77D-01 Trust test=-9.77D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 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 --- 0.00075 0.00275 0.00433 0.00451 0.00663 Eigenvalues --- 0.01159 0.01515 0.01560 0.01689 0.01797 Eigenvalues --- 0.01829 0.01841 0.01937 0.02048 0.02072 Eigenvalues --- 0.02075 0.02105 0.02138 0.02144 0.02178 Eigenvalues --- 0.02184 0.02192 0.02211 0.02218 0.02293 Eigenvalues --- 0.02337 0.02424 0.02481 0.02502 0.02532 Eigenvalues --- 0.02636 0.04006 0.04342 0.04760 0.05159 Eigenvalues --- 0.05526 0.06360 0.06569 0.07058 0.07320 Eigenvalues --- 0.07677 0.08394 0.09376 0.11964 0.12707 Eigenvalues --- 0.15185 0.15722 0.15821 0.15943 0.15957 Eigenvalues --- 0.15995 0.16006 0.16008 0.16033 0.16167 Eigenvalues --- 0.16245 0.16509 0.18832 0.21058 0.22030 Eigenvalues --- 0.22583 0.22944 0.23025 0.23674 0.23736 Eigenvalues --- 0.23860 0.24288 0.24690 0.24823 0.24983 Eigenvalues --- 0.25057 0.25220 0.25794 0.25910 0.26343 Eigenvalues --- 0.27548 0.28945 0.32193 0.33598 0.34340 Eigenvalues --- 0.34428 0.34862 0.34976 0.35244 0.35339 Eigenvalues --- 0.35369 0.35398 0.35449 0.35573 0.35821 Eigenvalues --- 0.35848 0.35968 0.36345 0.37162 0.40347 Eigenvalues --- 0.40653 0.40999 0.41338 0.42113 0.42489 Eigenvalues --- 0.43280 0.44429 0.44983 0.45633 0.46031 Eigenvalues --- 0.46463 0.46656 0.47023 0.47462 0.48973 Eigenvalues --- 0.49562 0.51269 0.51681 0.52445 0.52592 Eigenvalues --- 0.53674 0.54405 0.55328 0.56565 0.57168 Eigenvalues --- 0.60162 0.66913 1.27024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.63680870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47622 0.52378 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 0.00000 3.34543 R2 3.18742 -0.00000 -0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 -0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 -0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 -0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 0.00000 2.53233 R14 2.53098 0.00000 -0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 -0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 -0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 -0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 -0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.78530 A5 1.91596 -0.00000 -0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 -0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 -0.00000 0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 -0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 -0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 -0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 -0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 -0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 -0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 -0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 -0.00000 -0.00000 -0.00000 1.95295 A23 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D59 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 -0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 -0.00000 -0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 -0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 -0.00000 -0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 -0.00000 -0.00000 -0.00000 -0.04451 D71 0.08478 0.00000 -0.00000 0.00000 -0.00000 0.08477 D72 -3.11467 -0.00000 -0.00000 0.00000 -0.00000 -3.11467 D73 -3.06895 0.00000 -0.00000 0.00000 0.00000 -3.06895 D74 0.01479 0.00000 -0.00000 0.00000 -0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D76 3.13654 0.00000 -0.00000 -0.00000 -0.00000 3.13654 D77 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-0.00000 0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.139164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197581 5.351219 7.723074 2 9 0 -0.351441 7.412393 1.488949 3 9 0 2.969389 10.153668 4.811159 4 8 0 2.744499 5.923782 5.048024 5 1 0 1.798213 5.735786 4.992919 6 7 0 5.145897 6.096524 1.610932 7 7 0 4.904098 8.155167 2.515774 8 7 0 4.750341 7.200304 3.458161 9 7 0 1.890978 7.721232 8.747830 10 7 0 -0.116457 9.160989 15.935331 11 6 0 5.139598 7.442889 1.429935 12 6 0 4.892685 5.982991 2.900740 13 6 0 4.428729 7.546256 4.818431 14 6 0 2.933030 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132476 16 6 0 1.200375 7.391784 3.247521 17 6 0 0.433762 8.101280 2.335452 18 6 0 0.406889 9.497974 2.325291 19 6 0 1.252954 10.178781 3.177281 20 6 0 2.057619 9.486814 4.038907 21 6 0 2.582349 7.838042 6.474528 22 6 0 2.215815 7.116936 7.596725 23 6 0 1.756135 5.499255 9.344247 24 6 0 1.640005 6.842447 9.726896 25 6 0 1.265420 7.317472 11.067666 26 6 0 1.061418 6.429076 12.131479 27 6 0 0.705796 6.899093 13.385338 28 6 0 0.549586 8.275698 13.592403 29 6 0 0.753413 9.173304 12.535712 30 6 0 1.108303 8.692876 11.286397 31 6 0 0.182258 8.764376 14.884822 32 1 0 5.319723 7.913511 0.472839 33 1 0 4.804471 5.067713 3.467806 34 1 0 1.182467 6.309114 3.206034 35 1 0 -0.322589 9.997908 1.688765 36 1 0 2.599809 8.915537 6.602659 37 1 0 1.593521 4.616947 9.948375 38 1 0 1.182680 5.360138 11.993178 39 1 0 0.549785 6.207025 14.205489 40 1 0 0.632155 10.238554 12.699466 41 1 0 1.267592 9.378797 10.462037 42 1 0 4.684205 8.594214 4.960702 43 1 0 5.018558 6.927909 5.499763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043455 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439575 4.574098 0.966353 0.000000 6 N 6.826882 5.653947 5.607054 4.196445 4.772311 7 N 6.504101 5.406179 3.606369 4.006898 4.651470 8 N 5.303317 5.472747 3.704693 2.860169 3.635293 9 N 2.600210 7.603629 4.751535 4.200939 4.248524 10 N 9.343997 14.553720 11.586849 11.713157 11.624731 11 C 7.254939 5.491441 4.846732 4.597255 5.174352 12 C 5.560361 5.615799 4.974265 3.037932 3.743539 13 C 4.270030 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950414 15 C 4.522248 3.618553 2.365142 2.464171 2.521242 16 C 5.018854 2.345450 3.633507 2.789473 2.479144 17 C 6.300822 1.344499 4.095220 4.176008 3.810435 18 C 7.038339 2.371536 3.629860 5.064834 4.817269 19 C 6.697903 3.616276 2.369882 4.881536 4.830533 20 C 5.540381 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800371 2.877276 2.392823 2.688777 22 C 1.770325 6.631970 4.189152 2.863390 2.976874 23 C 1.686710 8.355099 6.609419 4.428839 4.357955 24 C 2.559288 8.494379 6.074201 4.894456 4.864183 25 C 3.990160 9.714684 7.077528 6.353435 6.299854 26 C 4.678320 10.780841 8.432083 7.298179 7.209893 27 C 6.056614 11.954300 9.446304 8.638191 8.542796 28 C 6.761471 12.167610 9.300132 9.129927 9.053251 29 C 6.313117 11.240662 8.095701 8.401743 8.354751 30 C 5.005044 9.988017 6.893929 7.018712 6.987719 31 C 8.185463 13.474498 10.544046 10.554461 10.470597 32 H 8.299338 5.783226 5.418800 5.614545 6.129816 33 H 4.998355 5.999736 5.571271 2.733757 3.436550 34 H 4.727755 2.553131 4.533223 2.445680 1.975046 35 H 8.022210 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419919 9.119171 7.677192 5.200578 5.084313 38 H 4.389066 10.812220 8.817690 7.140878 7.037302 39 H 6.743096 12.805292 10.473009 9.421049 9.308710 40 H 7.148502 11.603032 8.227712 9.034590 9.001416 41 H 4.958647 9.327611 5.952223 6.590138 6.592749 42 H 4.932648 6.229567 2.322683 3.301710 4.062094 43 H 3.922623 6.719988 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035554 0.000000 10 N 15.565080 14.363222 13.535500 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798542 14.321024 13 C 3.592228 2.428781 1.439948 4.680915 12.118232 14 C 4.339680 3.387381 2.478443 3.777676 11.369096 15 C 4.483512 3.303910 2.948105 4.632351 12.042542 16 C 4.463549 3.851723 3.561361 5.553275 12.878068 17 C 5.171865 4.474296 4.550284 6.586843 13.652195 18 C 5.876935 4.697265 5.042644 6.827030 13.624267 19 C 5.854337 4.226518 4.602383 6.121898 12.871637 20 C 5.189083 3.492228 3.579964 5.031799 12.097838 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841306 4.853708 1.340050 8.896628 23 C 8.464713 7.974433 6.819445 2.304577 7.768995 24 C 8.872235 8.023579 7.007088 1.339337 6.856052 25 C 10.294592 9.331483 8.370362 2.436388 5.385378 26 C 11.290503 10.497969 9.456711 3.715767 4.829081 27 C 12.609331 11.719679 10.723708 4.856651 3.506385 28 C 13.016547 11.902437 11.022961 5.057337 2.591653 29 C 12.170099 10.893298 10.112867 4.213149 3.509165 30 C 10.800825 9.571886 8.762048 2.828603 4.830296 31 C 14.420516 13.253688 12.404929 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588494 14.014621 34 H 4.277653 4.211283 3.686123 5.762600 13.109363 35 H 6.717976 5.603382 6.057390 7.740383 14.272616 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182672 8.872569 7.665645 3.341612 7.708176 38 H 11.137342 10.558519 9.431910 4.075382 5.628036 39 H 13.407435 12.625559 11.581724 5.820453 3.487425 40 H 12.668301 11.238219 10.563718 4.851492 3.491760 41 H 10.205715 8.824089 8.119707 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786079 11.992084 43 H 3.978746 3.228538 2.077084 4.578324 11.842977 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967129 3.593590 2.566605 1.398186 17 C 4.837183 4.968772 4.736348 3.837539 2.399219 18 C 5.236752 5.727880 5.118607 4.366369 2.801340 19 C 5.064022 5.561363 4.439494 3.856486 2.418341 20 C 4.525811 4.648634 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832573 5.523019 3.577740 2.567447 3.604794 23 C 8.823937 7.182668 5.640565 4.728964 5.828512 24 C 9.024813 7.610190 5.689056 4.789557 5.745717 25 C 10.388015 9.035296 7.007981 6.158270 7.019675 26 C 11.497061 10.004206 8.128194 7.292210 8.227062 27 C 12.762679 11.326786 9.363276 8.551487 9.422397 28 C 13.026412 11.765656 9.620936 8.834877 9.575750 29 C 12.065291 10.961038 8.701244 7.931404 8.566802 30 C 10.722110 9.590842 7.360336 6.558349 7.236954 31 C 14.399845 13.173550 10.993114 10.229284 10.929358 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483175 3.737014 3.829955 2.795546 2.180507 35 H 6.035777 6.692348 6.195194 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552525 5.674572 6.790132 38 H 11.470709 9.839945 8.172695 7.338902 8.365200 39 H 13.631160 12.112321 10.244833 9.439310 10.353807 40 H 12.455325 11.501172 9.152767 8.425727 8.940020 41 H 10.015940 9.046878 6.723190 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970328 4.256546 2.987648 22 C 4.474621 5.641422 6.060493 5.462004 4.277782 23 C 6.407854 7.592259 8.189991 7.757746 6.643655 24 C 6.517465 7.594283 7.959658 7.360598 6.286518 25 C 7.820769 8.806678 9.051010 8.393178 7.398452 26 C 8.937048 9.957528 10.296012 9.709513 8.708152 27 C 10.161825 11.118418 11.365217 10.735929 9.791808 28 C 10.402951 11.258897 11.334113 10.610901 9.747320 29 C 9.468055 10.261418 10.221457 9.425538 8.602031 30 C 8.144006 8.995799 9.024499 8.245399 7.352391 31 C 11.762114 12.569392 12.582942 11.841176 11.030538 32 H 4.994005 5.232322 5.484344 5.383684 5.082661 33 H 4.294106 5.439472 6.345966 6.230625 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891404 2.682006 37 H 7.263314 8.452349 9.129289 8.769133 7.671558 38 H 8.978553 10.067095 10.544742 10.047104 9.003633 39 H 11.041013 12.020792 12.328417 11.742686 10.788419 40 H 9.887681 10.583954 10.403014 9.542588 8.809219 41 H 7.483447 8.268537 8.183010 7.328565 6.472435 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546247 4.968857 3.756113 2.421038 30 C 5.104668 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016240 11.359709 33 H 4.653271 5.286627 6.634089 7.234620 8.680102 34 H 3.870445 4.582418 6.217928 6.558615 7.926470 35 H 6.000601 7.046097 9.119505 8.855522 9.882829 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472442 3.771625 4.066814 2.666870 2.148453 42 H 2.698382 3.901785 6.112923 5.920511 7.114294 43 H 2.777341 3.505474 5.240659 5.412077 6.726020 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500424 13.749545 13.964538 12.959597 11.630842 33 H 9.535354 10.886254 11.441270 10.746807 9.377304 34 H 8.927072 10.207523 10.589837 9.768857 8.424968 35 H 11.122154 12.143725 12.059158 10.931332 9.791072 36 H 6.254357 7.325166 7.312272 6.219062 4.920525 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320605 9.469724 9.576158 8.553786 7.267134 43 H 7.738698 8.987938 9.342326 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859954 4.163398 0.000000 34 H 11.975927 5.211653 3.837774 0.000000 35 H 13.263197 6.136682 7.332023 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600101 10.702228 7.246458 6.963588 10.042279 38 H 4.577257 12.504121 9.267408 8.838239 11.399810 39 H 2.671444 14.637284 11.605956 11.018109 13.107258 40 H 2.674208 13.299230 11.374065 10.289246 11.054636 41 H 4.595268 10.878920 8.945067 7.879073 8.937689 42 H 10.898837 4.583465 3.831372 4.534612 6.143608 43 H 10.716423 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541642 6.332076 4.959925 4.304430 0.000000 41 H 4.109040 4.800551 4.301304 4.958711 2.479728 42 H 2.672823 7.088573 8.495625 10.404720 8.888838 43 H 3.319246 6.071373 7.703006 9.812200 9.057407 41 42 43 41 H 0.000000 42 H 6.523305 0.000000 43 H 6.685863 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168471 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277829852 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000036 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2664 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2839 1372. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000885 0.000000123 0.000000260 2 9 -0.000001282 -0.000001454 0.000000630 3 9 -0.000001281 -0.000000010 -0.000000512 4 8 0.000000049 -0.000000050 0.000000072 5 1 0.000000091 -0.000000359 0.000000322 6 7 -0.000000838 0.000000240 -0.000000563 7 7 -0.000001252 0.000000248 -0.000000725 8 7 -0.000000720 0.000000373 -0.000000597 9 7 0.000000420 0.000000167 0.000000009 10 7 0.000001738 0.000000442 0.000000345 11 6 -0.000001300 0.000000216 -0.000000709 12 6 -0.000000503 0.000000339 -0.000000445 13 6 -0.000000498 0.000000426 -0.000000556 14 6 -0.000000359 0.000000038 -0.000000154 15 6 -0.000000853 -0.000000405 -0.000000049 16 6 -0.000000810 -0.000000740 0.000000291 17 6 -0.000001262 -0.000001076 0.000000373 18 6 -0.000001699 -0.000001109 0.000000194 19 6 -0.000001719 -0.000000760 -0.000000125 20 6 -0.000001296 -0.000000435 -0.000000217 21 6 -0.000000182 0.000000072 -0.000000135 22 6 0.000000312 0.000000108 0.000000044 23 6 0.000001235 0.000000151 0.000000359 24 6 0.000000914 0.000000209 0.000000230 25 6 0.000001098 0.000000266 0.000000264 26 6 0.000001622 0.000000314 0.000000438 27 6 0.000001788 0.000000386 0.000000448 28 6 0.000001429 0.000000347 0.000000311 29 6 0.000000903 0.000000276 0.000000154 30 6 0.000000743 0.000000248 0.000000116 31 6 0.000001594 0.000000409 0.000000348 32 1 -0.000001675 0.000000145 -0.000000817 33 1 -0.000000077 0.000000360 -0.000000328 34 1 -0.000000521 -0.000000759 0.000000398 35 1 -0.000002005 -0.000001418 0.000000311 36 1 -0.000000478 0.000000079 -0.000000272 37 1 0.000001644 0.000000192 0.000000530 38 1 0.000001919 0.000000334 0.000000516 39 1 0.000002204 0.000000431 0.000000566 40 1 0.000000618 0.000000267 0.000000041 41 1 0.000000332 0.000000175 -0.000000007 42 1 -0.000000784 0.000000508 -0.000000745 43 1 -0.000000140 0.000000688 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 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 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 67 DE= -9.09D-13 DEPred=-1.14D-11 R= 7.98D-02 Trust test= 7.98D-02 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00275 0.00426 0.00436 0.00648 Eigenvalues --- 0.01156 0.01517 0.01564 0.01692 0.01800 Eigenvalues --- 0.01829 0.01837 0.01903 0.02045 0.02072 Eigenvalues --- 0.02075 0.02114 0.02138 0.02144 0.02179 Eigenvalues --- 0.02183 0.02194 0.02211 0.02218 0.02297 Eigenvalues --- 0.02351 0.02427 0.02483 0.02502 0.02532 Eigenvalues --- 0.02627 0.03987 0.04334 0.04760 0.05157 Eigenvalues --- 0.05526 0.06339 0.06561 0.07107 0.07316 Eigenvalues --- 0.07674 0.08397 0.09365 0.12031 0.12719 Eigenvalues --- 0.15231 0.15717 0.15815 0.15943 0.15956 Eigenvalues --- 0.15997 0.16006 0.16008 0.16031 0.16162 Eigenvalues --- 0.16234 0.16499 0.18870 0.21017 0.22033 Eigenvalues --- 0.22583 0.22971 0.23029 0.23669 0.23724 Eigenvalues --- 0.23851 0.24283 0.24687 0.24815 0.24958 Eigenvalues --- 0.25051 0.25229 0.25800 0.25913 0.26356 Eigenvalues --- 0.27539 0.28936 0.32243 0.33609 0.34339 Eigenvalues --- 0.34420 0.34848 0.34977 0.35241 0.35339 Eigenvalues --- 0.35368 0.35399 0.35448 0.35574 0.35809 Eigenvalues --- 0.35847 0.35969 0.36252 0.37062 0.40325 Eigenvalues --- 0.40634 0.40892 0.41319 0.42096 0.42488 Eigenvalues --- 0.43276 0.44431 0.44929 0.45637 0.45959 Eigenvalues --- 0.46442 0.46660 0.47035 0.47489 0.48954 Eigenvalues --- 0.49572 0.51231 0.51656 0.52433 0.52459 Eigenvalues --- 0.53653 0.54458 0.55315 0.56614 0.57285 Eigenvalues --- 0.60177 0.66923 1.27033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.78511409D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.95589547D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 -0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76747 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 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-3.10815 -0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 -0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11467 -0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 -0.00000 0.00000 -0.00000 -0.00000 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00004 -0.00004 -3.08506 D80 0.05689 -0.00000 0.00000 -0.00004 -0.00004 0.05685 D81 0.06755 -0.00000 0.00000 -0.00004 -0.00004 0.06751 D82 -3.07372 -0.00000 0.00000 -0.00004 -0.00004 -3.07376 D83 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.381504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197593 5.351219 7.723076 2 9 0 -0.351447 7.412374 1.488959 3 9 0 2.969380 10.153668 4.811157 4 8 0 2.744511 5.923781 5.048026 5 1 0 1.798226 5.735780 4.992922 6 7 0 5.145898 6.096535 1.610928 7 7 0 4.904095 8.155177 2.515770 8 7 0 4.750342 7.200313 3.458158 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116464 9.160993 15.935327 11 6 0 5.139595 7.442899 1.429930 12 6 0 4.892689 5.983001 2.900736 13 6 0 4.428732 7.546264 4.818428 14 6 0 2.933035 7.315287 5.139483 15 6 0 2.023390 8.094932 4.132478 16 6 0 1.200374 7.391775 3.247527 17 6 0 0.433755 8.101266 2.335459 18 6 0 0.406877 9.497960 2.325296 19 6 0 1.252941 10.178771 3.177283 20 6 0 2.057611 9.486809 4.038907 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215822 7.116935 7.596727 23 6 0 1.756144 5.499254 9.344248 24 6 0 1.640009 6.842446 9.726897 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061377 6.429074 12.131469 27 6 0 0.705754 6.899092 13.385327 28 6 0 0.549583 8.275700 13.592401 29 6 0 0.753451 9.173308 12.535719 30 6 0 1.108343 8.692879 11.286405 31 6 0 0.182254 8.764379 14.884819 32 1 0 5.319716 7.913522 0.472835 33 1 0 4.804479 5.067722 3.467802 34 1 0 1.182471 6.309105 3.206041 35 1 0 -0.322606 9.997890 1.688772 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593535 4.616946 9.948377 38 1 0 1.182605 5.360133 11.993161 39 1 0 0.549710 6.207022 14.205470 40 1 0 0.632224 10.238561 12.699480 41 1 0 1.267663 9.378801 10.462053 42 1 0 4.684203 8.594223 4.960697 43 1 0 5.018566 6.927920 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439573 4.574099 0.966353 0.000000 6 N 6.826885 5.653947 5.607052 4.196445 4.772309 7 N 6.504104 5.406183 3.606368 4.006900 4.651471 8 N 5.303320 5.472748 3.704692 2.860170 3.635292 9 N 2.600210 7.603623 4.751535 4.200939 4.248524 10 N 9.343998 14.553709 11.586846 11.713157 11.624730 11 C 7.254942 5.491444 4.846730 4.597256 5.174351 12 C 5.560365 5.615798 4.974263 3.037932 3.743536 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018850 2.345450 3.633508 2.789473 2.479143 17 C 6.300817 1.344499 4.095220 4.176009 3.810434 18 C 7.038335 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881537 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392823 2.688777 22 C 1.770325 6.631966 4.189152 2.863390 2.976874 23 C 1.686710 8.355090 6.609420 4.428840 4.357954 24 C 2.559289 8.494371 6.074201 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353436 6.299853 26 C 4.678321 10.780815 8.432085 7.298180 7.209886 27 C 6.056615 11.954276 9.446304 8.638192 8.542790 28 C 6.761472 12.167600 9.300130 9.129927 9.053250 29 C 6.313117 11.240667 8.095697 8.401744 8.354756 30 C 5.005045 9.988024 6.893925 7.018712 6.987726 31 C 8.185464 13.474487 10.544044 10.554461 10.470597 32 H 8.299340 5.783230 5.418798 5.614546 6.129816 33 H 4.998358 5.999733 5.571269 2.733754 3.436546 34 H 4.727751 2.553131 4.533223 2.445680 1.975044 35 H 8.022206 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653033 37 H 2.419919 9.119163 7.677192 5.200578 5.084312 38 H 4.389067 10.812182 8.817694 7.140879 7.037290 39 H 6.743097 12.805257 10.473010 9.421049 9.308701 40 H 7.148503 11.603048 8.227706 9.034591 9.001424 41 H 4.958648 9.327635 5.952217 6.590139 6.592761 42 H 4.932651 6.229568 2.322681 3.301710 4.062094 43 H 3.922628 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523676 12 C 1.319322 2.206055 1.346414 6.798544 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387382 2.478443 3.777675 11.369095 15 C 4.483511 3.303912 2.948105 4.632349 12.042537 16 C 4.463549 3.851727 3.561362 5.553270 12.878061 17 C 5.171864 4.474299 4.550284 6.586838 13.652185 18 C 5.876933 4.697267 5.042643 6.827025 13.624257 19 C 5.854335 4.226518 4.602382 6.121895 12.871629 20 C 5.189081 3.492228 3.579963 5.031797 12.097833 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853709 1.340050 8.896628 23 C 8.464716 7.974436 6.819449 2.304577 7.768996 24 C 8.872237 8.023582 7.007091 1.339337 6.856053 25 C 10.294595 9.331485 8.370365 2.436388 5.385378 26 C 11.290513 10.497979 9.456723 3.715768 4.829081 27 C 12.609340 11.719688 10.723718 4.856651 3.506385 28 C 13.016550 11.902438 11.022963 5.057337 2.591653 29 C 12.170094 10.893292 10.112862 4.213148 3.509165 30 C 10.800820 9.571880 8.762042 2.828602 4.830296 31 C 14.420518 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437667 33 H 2.150118 3.232440 2.133300 6.588495 14.014625 34 H 4.277654 4.211287 3.686125 5.762596 13.109357 35 H 6.717973 5.603384 6.057389 7.740378 14.272604 36 H 6.272697 4.752950 4.177879 2.555496 9.723018 37 H 9.182676 8.872572 7.665648 3.341613 7.708179 38 H 11.137358 10.558536 9.431929 4.075384 5.628035 39 H 13.407448 12.625572 11.581739 5.820454 3.487425 40 H 12.668292 11.238208 10.563706 4.851490 3.491761 41 H 10.205704 8.824075 8.119693 2.464676 5.649777 42 H 4.203875 2.493749 2.050606 4.786081 11.992086 43 H 3.978747 3.228537 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769658 2.560710 1.565043 0.000000 16 C 4.338633 3.967128 3.593590 2.566605 1.398186 17 C 4.837185 4.968770 4.736348 3.837540 2.399219 18 C 5.236753 5.727878 5.118607 4.366369 2.801340 19 C 5.064021 5.561361 4.439493 3.856486 2.418341 20 C 4.525810 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523020 3.577742 2.567447 3.604792 23 C 8.823940 7.182672 5.640569 4.728964 5.828509 24 C 9.024816 7.610194 5.689060 4.789558 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019672 26 C 11.497071 10.004217 8.128208 7.292212 8.227054 27 C 12.762687 11.326796 9.363288 8.551488 9.422389 28 C 13.026413 11.765659 9.620939 8.834877 9.575746 29 C 12.065286 10.961034 8.701238 7.931402 8.566803 30 C 10.722105 9.590837 7.360329 6.558347 7.236956 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275579 4.928658 33 H 3.147490 1.080315 2.847551 3.368734 4.164163 34 H 4.483178 3.737014 3.829956 2.795546 2.180507 35 H 6.035778 6.692346 6.195194 5.450042 3.885440 36 H 5.947797 5.249886 2.898852 2.193792 2.665980 37 H 9.650103 7.900618 6.552528 5.674573 6.790129 38 H 11.470725 9.839963 8.172717 7.338906 8.365189 39 H 13.631172 12.112336 10.244850 9.439313 10.353797 40 H 12.455315 11.501162 9.152754 8.425723 8.940023 41 H 10.015928 9.046866 6.723173 5.946537 6.502535 42 H 3.741556 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768328 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474618 5.641418 6.060490 5.462002 4.277781 23 C 6.407849 7.592253 8.189985 7.757742 6.643653 24 C 6.517459 7.594276 7.959652 7.360593 6.286515 25 C 7.820762 8.806670 9.051003 8.393172 7.398448 26 C 8.937032 9.957507 10.295992 9.709500 8.708145 27 C 10.161810 11.118398 11.365198 10.735916 9.791801 28 C 10.402945 11.258888 11.334104 10.610894 9.747316 29 C 9.468058 10.261422 10.221460 9.425539 8.602031 30 C 8.144010 8.995805 9.024504 8.245402 7.352391 31 C 11.762107 12.569383 12.582933 11.841169 11.030533 32 H 4.994008 5.232325 5.484346 5.383684 5.082660 33 H 4.294103 5.439468 6.345962 6.230622 5.234480 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891404 2.682007 37 H 7.263308 8.452342 9.129284 8.769129 7.671556 38 H 8.978530 10.067065 10.544713 10.047086 9.003624 39 H 11.040993 12.020764 12.328390 11.742668 10.788409 40 H 9.887689 10.583966 10.403026 9.542595 8.809221 41 H 7.483461 8.268556 8.183029 7.328578 6.472440 42 H 4.064222 5.020079 5.104665 4.179105 2.923251 43 H 4.457163 5.692980 6.160357 5.490160 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470383 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596907 7.811437 9.860513 10.016243 11.359711 33 H 4.653270 5.286628 6.634093 7.234624 8.680106 34 H 3.870444 4.582415 6.217922 6.558610 7.926464 35 H 6.000600 7.046094 9.119498 8.855515 9.882820 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845877 2.713861 2.746347 2.166696 39 H 8.158390 6.875999 5.058448 4.652971 3.404579 40 H 6.950936 6.187925 5.914541 4.624443 3.405366 41 H 4.472438 3.771623 4.066815 2.666870 2.148453 42 H 2.698382 3.901786 6.112927 5.920515 7.114298 43 H 2.777342 3.505477 5.240666 5.412083 6.726026 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500432 13.749552 13.964539 12.959592 11.630837 33 H 9.535366 10.886265 11.441274 10.746804 9.377299 34 H 8.927056 10.207508 10.589831 9.768860 8.424973 35 H 11.122131 12.143701 12.059147 10.931336 9.791079 36 H 6.254359 7.325167 7.312270 6.219058 4.920521 37 H 2.886674 4.220067 5.268323 5.306648 4.317286 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320620 9.469737 9.576160 8.553778 7.267124 43 H 7.738719 8.987956 9.342332 8.528640 7.203485 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859958 4.163398 0.000000 34 H 11.975920 5.211657 3.837772 0.000000 35 H 13.263186 6.136684 7.332019 4.263156 0.000000 36 H 8.629113 6.780610 5.430799 4.509918 5.818789 37 H 6.600104 10.702231 7.246462 6.963582 10.042272 38 H 4.577256 12.504135 9.267428 8.838214 11.399776 39 H 2.671444 14.637294 11.605972 11.018088 13.107226 40 H 2.674208 13.299220 11.374057 10.289256 11.054652 41 H 4.595268 10.878909 8.945056 7.879087 8.937712 42 H 10.898839 4.583464 3.831373 4.534613 6.143608 43 H 10.716428 5.131479 2.763154 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611117 2.214121 0.000000 39 H 8.327166 4.662698 2.451956 0.000000 40 H 6.541637 6.332080 4.959925 4.304430 0.000000 41 H 4.109032 4.800554 4.301304 4.958711 2.479728 42 H 2.672822 7.088577 8.495650 10.404739 8.888821 43 H 3.319245 6.071379 7.703040 9.812226 9.057390 41 42 43 41 H 0.000000 42 H 6.523283 0.000000 43 H 6.685840 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278635409 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2159 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2591 1350. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000889 0.000000140 0.000000276 2 9 -0.000001274 -0.000001446 0.000000625 3 9 -0.000001319 -0.000000054 -0.000000562 4 8 0.000000106 -0.000000037 0.000000062 5 1 0.000000049 -0.000000345 0.000000326 6 7 -0.000000774 0.000000239 -0.000000544 7 7 -0.000001268 0.000000265 -0.000000764 8 7 -0.000000675 0.000000325 -0.000000589 9 7 0.000000426 0.000000121 0.000000040 10 7 0.000001747 0.000000441 0.000000345 11 6 -0.000001334 0.000000244 -0.000000728 12 6 -0.000000562 0.000000341 -0.000000428 13 6 -0.000000510 0.000000404 -0.000000510 14 6 -0.000000380 0.000000022 -0.000000144 15 6 -0.000000775 -0.000000438 0.000000031 16 6 -0.000000874 -0.000000745 0.000000220 17 6 -0.000001281 -0.000001106 0.000000378 18 6 -0.000001681 -0.000001165 0.000000160 19 6 -0.000001707 -0.000000711 -0.000000090 20 6 -0.000001244 -0.000000342 -0.000000159 21 6 -0.000000188 0.000000044 -0.000000165 22 6 0.000000310 0.000000127 0.000000053 23 6 0.000001215 0.000000185 0.000000350 24 6 0.000000893 0.000000215 0.000000268 25 6 0.000001115 0.000000266 0.000000243 26 6 0.000001639 0.000000341 0.000000396 27 6 0.000001811 0.000000413 0.000000442 28 6 0.000001447 0.000000336 0.000000263 29 6 0.000000879 0.000000263 0.000000165 30 6 0.000000738 0.000000190 0.000000103 31 6 0.000001564 0.000000425 0.000000390 32 1 -0.000001668 0.000000143 -0.000000829 33 1 -0.000000082 0.000000365 -0.000000330 34 1 -0.000000528 -0.000000776 0.000000398 35 1 -0.000002037 -0.000001402 0.000000301 36 1 -0.000000481 0.000000093 -0.000000271 37 1 0.000001648 0.000000205 0.000000525 38 1 0.000001938 0.000000331 0.000000509 39 1 0.000002211 0.000000428 0.000000583 40 1 0.000000606 0.000000266 0.000000044 41 1 0.000000320 0.000000179 -0.000000018 42 1 -0.000000771 0.000000532 -0.000000746 43 1 -0.000000137 0.000000678 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002211 RMS 0.000000774 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 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 68 DE= -1.64D-11 DEPred=-2.38D-12 R= 6.87D+00 Trust test= 6.87D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 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 --- 0.00074 0.00278 0.00433 0.00444 0.00657 Eigenvalues --- 0.01158 0.01517 0.01563 0.01691 0.01798 Eigenvalues --- 0.01834 0.01844 0.01930 0.02048 0.02072 Eigenvalues --- 0.02075 0.02107 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02193 0.02211 0.02218 0.02297 Eigenvalues --- 0.02343 0.02425 0.02482 0.02503 0.02532 Eigenvalues --- 0.02638 0.03999 0.04342 0.04761 0.05159 Eigenvalues --- 0.05527 0.06349 0.06567 0.07060 0.07316 Eigenvalues --- 0.07676 0.08394 0.09374 0.11985 0.12713 Eigenvalues --- 0.15201 0.15719 0.15820 0.15943 0.15958 Eigenvalues --- 0.15995 0.16006 0.16008 0.16035 0.16167 Eigenvalues --- 0.16242 0.16497 0.18823 0.21067 0.22030 Eigenvalues --- 0.22584 0.22950 0.23026 0.23673 0.23729 Eigenvalues --- 0.23860 0.24282 0.24694 0.24821 0.24976 Eigenvalues --- 0.25055 0.25223 0.25801 0.25916 0.26349 Eigenvalues --- 0.27542 0.28947 0.32209 0.33607 0.34344 Eigenvalues --- 0.34410 0.34862 0.34977 0.35243 0.35341 Eigenvalues --- 0.35369 0.35401 0.35449 0.35574 0.35818 Eigenvalues --- 0.35851 0.35967 0.36311 0.37118 0.40351 Eigenvalues --- 0.40652 0.41014 0.41330 0.42110 0.42489 Eigenvalues --- 0.43257 0.44429 0.44988 0.45633 0.46003 Eigenvalues --- 0.46472 0.46659 0.47034 0.47467 0.48968 Eigenvalues --- 0.49581 0.51261 0.51686 0.52452 0.52533 Eigenvalues --- 0.53660 0.54403 0.55356 0.56535 0.57174 Eigenvalues --- 0.60168 0.66914 1.27033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.42136700D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.39399359D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 -0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00001 -0.00001 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 -0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 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D45 0.09491 0.00000 0.00000 0.00001 0.00001 0.09492 D46 -3.03436 0.00000 0.00000 0.00000 0.00000 -3.03436 D47 -1.95968 0.00000 0.00000 0.00001 0.00001 -1.95968 D48 1.19423 0.00000 0.00000 0.00000 0.00000 1.19423 D49 2.22540 0.00000 0.00000 0.00001 0.00001 2.22541 D50 -0.90387 0.00000 0.00000 0.00000 0.00000 -0.90386 D51 -3.10682 0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 -0.00000 -0.00000 -0.02302 D54 3.05273 0.00000 0.00000 -0.00000 -0.00000 3.05273 D55 0.05927 0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 -0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 -0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 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D82 -3.07376 0.00000 0.00000 0.00007 0.00007 -3.07369 D83 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00001 0.00001 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 0.00000 0.00000 -0.00001 -0.00001 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-7.549212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197568 5.351220 7.723071 2 9 0 -0.351433 7.412407 1.488936 3 9 0 2.969394 10.153668 4.811161 4 8 0 2.744487 5.923783 5.048023 5 1 0 1.798200 5.735790 4.992916 6 7 0 5.145896 6.096517 1.610937 7 7 0 4.904102 8.155160 2.515780 8 7 0 4.750338 7.200297 3.458166 9 7 0 1.890974 7.721233 8.747829 10 7 0 -0.116449 9.160984 15.935336 11 6 0 5.139603 7.442882 1.429940 12 6 0 4.892679 5.982984 2.900744 13 6 0 4.428724 7.546250 4.818435 14 6 0 2.933024 7.315287 5.139482 15 6 0 2.023391 8.094941 4.132472 16 6 0 1.200376 7.391792 3.247514 17 6 0 0.433769 8.101291 2.335443 18 6 0 0.406902 9.497985 2.325282 19 6 0 1.252966 10.178788 3.177275 20 6 0 2.057625 9.486818 4.038904 21 6 0 2.582342 7.838043 6.474527 22 6 0 2.215807 7.116937 7.596724 23 6 0 1.756126 5.499256 9.344245 24 6 0 1.640001 6.842448 9.726896 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061453 6.429077 12.131488 27 6 0 0.705834 6.899094 13.385348 28 6 0 0.549590 8.275696 13.592406 29 6 0 0.753382 9.173301 12.535707 30 6 0 1.108270 8.692874 11.286391 31 6 0 0.182265 8.764373 14.884826 32 1 0 5.319732 7.913504 0.472846 33 1 0 4.804459 5.067705 3.467809 34 1 0 1.182465 6.309122 3.206026 35 1 0 -0.322571 9.997922 1.688752 36 1 0 2.599805 8.915537 6.602659 37 1 0 1.593507 4.616949 9.948374 38 1 0 1.182744 5.360143 11.993193 39 1 0 0.549851 6.207027 14.205506 40 1 0 0.632098 10.238548 12.699456 41 1 0 1.267532 9.378793 10.462025 42 1 0 4.684205 8.594206 4.960707 43 1 0 5.018549 6.927899 5.499768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043461 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789773 4.946496 4.242477 0.000000 5 H 2.785882 4.439576 4.574098 0.966353 0.000000 6 N 6.826880 5.653943 5.607055 4.196446 4.772313 7 N 6.504098 5.406176 3.606370 4.006899 4.651471 8 N 5.303314 5.472744 3.704694 2.860170 3.635294 9 N 2.600210 7.603637 4.751535 4.200938 4.248525 10 N 9.343997 14.553736 11.586851 11.713156 11.624732 11 C 7.254937 5.491438 4.846733 4.597256 5.174353 12 C 5.560358 5.615796 4.974266 3.037933 3.743539 13 C 4.270027 5.826953 2.988031 2.349843 3.198103 14 C 3.327670 4.911575 2.857538 1.407194 1.950415 15 C 4.522250 3.618553 2.365142 2.464171 2.521243 16 C 5.018858 2.345450 3.633507 2.789473 2.479145 17 C 6.300827 1.344499 4.095220 4.176008 3.810436 18 C 7.038344 2.371536 3.629860 5.064834 4.817270 19 C 6.697906 3.616276 2.369882 4.881536 4.830534 20 C 5.540383 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800373 2.877276 2.392822 2.688776 22 C 1.770326 6.631976 4.189151 2.863390 2.976874 23 C 1.686710 8.355108 6.609419 4.428839 4.357957 24 C 2.559288 8.494389 6.074200 4.894455 4.864184 25 C 3.990159 9.714696 7.077528 6.353435 6.299856 26 C 4.678320 10.780867 8.432081 7.298179 7.209900 27 C 6.056613 11.954327 9.446303 8.638191 8.542802 28 C 6.761470 12.167625 9.300133 9.129926 9.053252 29 C 6.313116 11.240663 8.095705 8.401743 8.354749 30 C 5.005044 9.988015 6.893932 7.018711 6.987716 31 C 8.185462 13.474514 10.544048 10.554461 10.470599 32 H 8.299336 5.783222 5.418801 5.614545 6.129817 33 H 4.998351 5.999732 5.571272 2.733757 3.436551 34 H 4.727759 2.553131 4.533223 2.445680 1.975048 35 H 8.022216 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092567 2.208852 3.374674 3.653031 37 H 2.419920 9.119181 7.677192 5.200578 5.084316 38 H 4.389064 10.812257 8.817686 7.140877 7.037313 39 H 6.743095 12.805327 10.473007 9.421048 9.308719 40 H 7.148502 11.603024 8.227718 9.034590 9.001410 41 H 4.958647 9.327596 5.952229 6.590138 6.592741 42 H 4.932645 6.229566 2.322684 3.301710 4.062094 43 H 3.922618 6.719987 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010583 6.935826 6.035551 0.000000 10 N 15.565077 14.363221 13.535498 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011402 15.523674 12 C 1.319322 2.206055 1.346414 6.798540 14.321021 13 C 3.592228 2.428781 1.439948 4.680912 12.118229 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303909 2.948104 4.632355 12.042548 16 C 4.463547 3.851721 3.561359 5.553280 12.878078 17 C 5.171863 4.474293 4.550282 6.586850 13.652208 18 C 5.876932 4.697262 5.042642 6.827037 13.624282 19 C 5.854336 4.226516 4.602382 6.121904 12.871649 20 C 5.189083 3.492228 3.579964 5.031802 12.097845 21 C 5.767081 4.600306 3.769000 2.378978 9.926759 22 C 6.742130 5.841304 4.853706 1.340050 8.896628 23 C 8.464710 7.974430 6.819442 2.304578 7.768994 24 C 8.872232 8.023576 7.007085 1.339337 6.856052 25 C 10.294589 9.331480 8.370359 2.436389 5.385378 26 C 11.290494 10.497960 9.456700 3.715766 4.829081 27 C 12.609323 11.719671 10.723698 4.856650 3.506385 28 C 13.016545 11.902435 11.022957 5.057337 2.591653 29 C 12.170101 10.893302 10.112871 4.213150 3.509165 30 C 10.800828 9.571891 8.762052 2.828605 4.830296 31 C 14.420513 13.253686 12.404926 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959280 16.437667 33 H 2.150118 3.232440 2.133300 6.588491 14.014617 34 H 4.277650 4.211280 3.686121 5.762606 13.109372 35 H 6.717972 5.603379 6.057387 7.740392 14.272635 36 H 6.272698 4.752951 4.177880 2.555496 9.723021 37 H 9.182670 8.872566 7.665642 3.341612 7.708173 38 H 11.137327 10.558503 9.431892 4.075380 5.628036 39 H 13.407423 12.625547 11.581710 5.820452 3.487425 40 H 12.668308 11.238229 10.563726 4.851494 3.491760 41 H 10.205724 8.824100 8.119719 2.464681 5.649777 42 H 4.203875 2.493749 2.050607 4.786076 11.992081 43 H 3.978746 3.228538 2.077084 4.578319 11.842970 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769659 2.560709 1.565043 0.000000 16 C 4.338628 3.967126 3.593589 2.566605 1.398186 17 C 4.837180 4.968769 4.736347 3.837539 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064021 5.561362 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832572 5.523017 3.577737 2.567447 3.604796 23 C 8.823935 7.182664 5.640561 4.728963 5.828515 24 C 9.024811 7.610187 5.689052 4.789557 5.745721 25 C 10.388012 9.035292 7.007977 6.158270 7.019680 26 C 11.497053 10.004195 8.128182 7.292208 8.227070 27 C 12.762672 11.326776 9.363265 8.551486 9.422405 28 C 13.026410 11.765652 9.620932 8.834878 9.575756 29 C 12.065295 10.961041 8.701249 7.931406 8.566804 30 C 10.722114 9.590846 7.360341 6.558351 7.236955 31 C 14.399843 13.173547 10.993110 10.229284 10.929364 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483172 3.737011 3.829954 2.795546 2.180507 35 H 6.035773 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665981 37 H 9.650098 7.900612 6.552521 5.674572 6.790135 38 H 11.470695 9.839927 8.172674 7.338898 8.365210 39 H 13.631149 12.112307 10.244817 9.439308 10.353818 40 H 12.455333 11.501179 9.152777 8.425730 8.940020 41 H 10.015949 9.046888 6.723203 5.946544 6.502525 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670941 4.970331 4.256548 2.987649 22 C 4.474625 5.641427 6.060498 5.462007 4.277784 23 C 6.407861 7.592267 8.189999 7.757751 6.643658 24 C 6.517472 7.594291 7.959667 7.360604 6.286521 25 C 7.820777 8.806688 9.051022 8.393186 7.398456 26 C 8.937064 9.957549 10.296034 9.709528 8.708160 27 C 10.161840 11.118440 11.365239 10.735944 9.791816 28 C 10.402960 11.258910 11.334127 10.610911 9.747326 29 C 9.468057 10.261420 10.221460 9.425542 8.602034 30 C 8.144006 8.995798 9.024500 8.245401 7.352393 31 C 11.762124 12.569405 12.582957 11.841187 11.030545 32 H 4.994003 5.232320 5.484341 5.383682 5.082661 33 H 4.294103 5.439469 6.345963 6.230624 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263320 8.452357 9.129297 8.769139 7.671561 38 H 8.978575 10.067124 10.544770 10.047123 9.003642 39 H 11.041034 12.020820 12.328445 11.742705 10.788429 40 H 9.887677 10.583948 10.403011 9.542587 8.809221 41 H 7.483438 8.268525 8.183000 7.328559 6.472433 42 H 4.064221 5.020077 5.104664 4.179105 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024906 4.729669 3.019248 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470387 5.546248 4.968856 3.756113 2.421037 30 C 5.104670 4.162194 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620880 5.694122 4.223440 32 H 6.596907 7.811435 9.860508 10.016238 11.359707 33 H 4.653270 5.286625 6.634084 7.234617 8.680098 34 H 3.870447 4.582422 6.217934 6.558622 7.926478 35 H 6.000604 7.046103 9.119515 8.855533 9.882842 36 H 1.085226 2.090594 4.460837 3.870372 4.926530 37 H 4.839509 3.488187 1.081611 2.236976 2.941647 38 H 6.209230 4.845873 2.713861 2.746346 2.166696 39 H 8.158386 6.875997 5.058447 4.652970 3.404579 40 H 6.950943 6.187929 5.914538 4.624443 3.405366 41 H 4.472446 3.771627 4.066812 2.666870 2.148453 42 H 2.698381 3.901782 6.112919 5.920507 7.114289 43 H 2.777340 3.505470 5.240652 5.412070 6.726013 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500416 13.749538 13.964537 12.959601 11.630846 33 H 9.535343 10.886243 11.441266 10.746809 9.377307 34 H 8.927088 10.207539 10.589845 9.768858 8.424967 35 H 11.122181 12.143752 12.059175 10.931336 9.791074 36 H 6.254355 7.325165 7.312273 6.219066 4.920528 37 H 2.886673 4.220065 5.268317 5.306642 4.317280 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320590 9.469711 9.576154 8.553792 7.267140 43 H 7.738678 8.987921 9.342319 8.528652 7.203500 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859949 4.163398 0.000000 34 H 11.975935 5.211650 3.837771 0.000000 35 H 13.263215 6.136678 7.332020 4.263156 0.000000 36 H 8.629116 6.780611 5.430800 4.509919 5.818790 37 H 6.600098 10.702226 7.246455 6.963595 10.042289 38 H 4.577257 12.504108 9.267389 8.838261 11.399845 39 H 2.671444 14.637274 11.605941 11.018129 13.107293 40 H 2.674208 13.299238 11.374072 10.289242 11.054632 41 H 4.595268 10.878929 8.945076 7.879063 8.937677 42 H 10.898833 4.583464 3.831372 4.534611 6.143607 43 H 10.716417 5.131479 2.763153 4.512170 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611108 2.214125 0.000000 39 H 8.327161 4.662697 2.451957 0.000000 40 H 6.541648 6.332072 4.959925 4.304430 0.000000 41 H 4.109046 4.800548 4.301304 4.958711 2.479728 42 H 2.672823 7.088569 8.495602 10.404702 8.888851 43 H 3.319246 6.071367 7.702975 9.812176 9.057419 41 42 43 41 H 0.000000 42 H 6.523322 0.000000 43 H 6.685881 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168474 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5276978845 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000061 0.000035 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1897 1854. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2448 2223. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000866 0.000000123 0.000000291 2 9 -0.000001282 -0.000001459 0.000000625 3 9 -0.000001317 -0.000000037 -0.000000529 4 8 0.000000063 -0.000000030 0.000000033 5 1 0.000000075 -0.000000360 0.000000327 6 7 -0.000000923 0.000000244 -0.000000608 7 7 -0.000001217 0.000000262 -0.000000734 8 7 -0.000000777 0.000000346 -0.000000614 9 7 0.000000406 0.000000165 0.000000024 10 7 0.000001733 0.000000443 0.000000351 11 6 -0.000001266 0.000000201 -0.000000699 12 6 -0.000000399 0.000000359 -0.000000421 13 6 -0.000000555 0.000000425 -0.000000547 14 6 -0.000000340 0.000000020 -0.000000157 15 6 -0.000000835 -0.000000428 -0.000000003 16 6 -0.000000813 -0.000000740 0.000000271 17 6 -0.000001251 -0.000001050 0.000000361 18 6 -0.000001686 -0.000001101 0.000000223 19 6 -0.000001742 -0.000000803 -0.000000134 20 6 -0.000001250 -0.000000366 -0.000000213 21 6 -0.000000173 0.000000096 -0.000000212 22 6 0.000000295 0.000000062 0.000000119 23 6 0.000001270 0.000000185 0.000000327 24 6 0.000000913 0.000000178 0.000000284 25 6 0.000001092 0.000000276 0.000000235 26 6 0.000001630 0.000000325 0.000000390 27 6 0.000001773 0.000000371 0.000000456 28 6 0.000001435 0.000000332 0.000000292 29 6 0.000000911 0.000000301 0.000000157 30 6 0.000000756 0.000000193 0.000000093 31 6 0.000001590 0.000000424 0.000000387 32 1 -0.000001680 0.000000141 -0.000000816 33 1 -0.000000079 0.000000361 -0.000000318 34 1 -0.000000530 -0.000000770 0.000000410 35 1 -0.000002008 -0.000001426 0.000000320 36 1 -0.000000481 0.000000110 -0.000000263 37 1 0.000001644 0.000000199 0.000000505 38 1 0.000001902 0.000000344 0.000000533 39 1 0.000002200 0.000000431 0.000000571 40 1 0.000000620 0.000000271 0.000000047 41 1 0.000000336 0.000000181 -0.000000001 42 1 -0.000000770 0.000000520 -0.000000750 43 1 -0.000000136 0.000000680 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002200 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000021 Search for a local minimum. Step number 69 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 69 DE= -1.50D-11 DEPred=-7.55D-12 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 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 --- 0.00085 0.00282 0.00418 0.00436 0.00648 Eigenvalues --- 0.01158 0.01517 0.01564 0.01692 0.01800 Eigenvalues --- 0.01821 0.01837 0.01910 0.02046 0.02072 Eigenvalues --- 0.02075 0.02113 0.02138 0.02144 0.02179 Eigenvalues --- 0.02183 0.02194 0.02211 0.02217 0.02298 Eigenvalues --- 0.02360 0.02429 0.02483 0.02504 0.02532 Eigenvalues --- 0.02630 0.03990 0.04333 0.04760 0.05159 Eigenvalues --- 0.05527 0.06340 0.06561 0.07110 0.07315 Eigenvalues --- 0.07677 0.08395 0.09357 0.12007 0.12721 Eigenvalues --- 0.15233 0.15709 0.15819 0.15942 0.15955 Eigenvalues --- 0.15997 0.16006 0.16008 0.16031 0.16158 Eigenvalues --- 0.16229 0.16494 0.18853 0.21024 0.22033 Eigenvalues --- 0.22585 0.22971 0.23025 0.23657 0.23703 Eigenvalues --- 0.23856 0.24276 0.24694 0.24810 0.24954 Eigenvalues --- 0.25050 0.25232 0.25808 0.25918 0.26351 Eigenvalues --- 0.27523 0.28939 0.32206 0.33597 0.34331 Eigenvalues --- 0.34418 0.34849 0.34978 0.35241 0.35339 Eigenvalues --- 0.35368 0.35401 0.35447 0.35575 0.35808 Eigenvalues --- 0.35847 0.35968 0.36213 0.37040 0.40344 Eigenvalues --- 0.40625 0.40949 0.41317 0.42113 0.42489 Eigenvalues --- 0.43256 0.44412 0.44897 0.45636 0.45918 Eigenvalues --- 0.46455 0.46660 0.47037 0.47480 0.48940 Eigenvalues --- 0.49571 0.51257 0.51662 0.52422 0.52459 Eigenvalues --- 0.53625 0.54439 0.55335 0.56581 0.57242 Eigenvalues --- 0.60166 0.66859 1.27034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-9.14390999D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.47949806D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 -0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 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0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00001 -0.00001 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00001 -0.00001 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22540 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 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D81 0.06758 -0.00000 0.00000 -0.00008 -0.00008 0.06751 D82 -3.07369 -0.00000 0.00000 -0.00008 -0.00008 -3.07377 D83 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00001 -0.00001 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00001 -0.00001 -3.13414 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00001 0.00001 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00414 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 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=-1.100145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197596 5.351218 7.723077 2 9 0 -0.351447 7.412370 1.488960 3 9 0 2.969377 10.153669 4.811157 4 8 0 2.744513 5.923782 5.048027 5 1 0 1.798227 5.735779 4.992922 6 7 0 5.145897 6.096536 1.610927 7 7 0 4.904095 8.155179 2.515770 8 7 0 4.750342 7.200314 3.458157 9 7 0 1.890983 7.721231 8.747830 10 7 0 -0.116465 9.160993 15.935327 11 6 0 5.139595 7.442901 1.429930 12 6 0 4.892688 5.983003 2.900736 13 6 0 4.428732 7.546266 4.818428 14 6 0 2.933035 7.315288 5.139483 15 6 0 2.023389 8.094932 4.132478 16 6 0 1.200374 7.391773 3.247527 17 6 0 0.433755 8.101263 2.335459 18 6 0 0.406875 9.497957 2.325295 19 6 0 1.252939 10.178769 3.177281 20 6 0 2.057609 9.486808 4.038907 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215823 7.116935 7.596727 23 6 0 1.756147 5.499254 9.344249 24 6 0 1.640010 6.842446 9.726897 25 6 0 1.265422 7.317472 11.067666 26 6 0 1.061370 6.429073 12.131468 27 6 0 0.705746 6.899092 13.385325 28 6 0 0.549583 8.275701 13.592401 29 6 0 0.753459 9.173309 12.535721 30 6 0 1.108351 8.692880 11.286407 31 6 0 0.182253 8.764380 14.884819 32 1 0 5.319716 7.913524 0.472835 33 1 0 4.804478 5.067724 3.467802 34 1 0 1.182472 6.309103 3.206042 35 1 0 -0.322607 9.997886 1.688769 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593538 4.616946 9.948378 38 1 0 1.182591 5.360132 11.993158 39 1 0 0.549695 6.207021 14.205467 40 1 0 0.632237 10.238562 12.699483 41 1 0 1.267677 9.378802 10.462057 42 1 0 4.684202 8.594226 4.960696 43 1 0 5.018567 6.927924 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785880 4.439573 4.574099 0.966353 0.000000 6 N 6.826884 5.653945 5.607052 4.196444 4.772308 7 N 6.504104 5.406184 3.606369 4.006900 4.651472 8 N 5.303320 5.472747 3.704692 2.860170 3.635292 9 N 2.600210 7.603623 4.751535 4.200939 4.248524 10 N 9.343999 14.553708 11.586845 11.713157 11.624730 11 C 7.254942 5.491445 4.846731 4.597256 5.174352 12 C 5.560364 5.615796 4.974263 3.037931 3.743535 13 C 4.270034 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464172 2.521242 16 C 5.018850 2.345450 3.633508 2.789473 2.479143 17 C 6.300818 1.344499 4.095220 4.176009 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817269 19 C 6.697901 3.616276 2.369882 4.881537 4.830534 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809129 5.800370 2.877277 2.392823 2.688778 22 C 1.770325 6.631967 4.189152 2.863390 2.976874 23 C 1.686710 8.355090 6.609420 4.428839 4.357954 24 C 2.559289 8.494371 6.074201 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353435 6.299853 26 C 4.678321 10.780812 8.432085 7.298180 7.209885 27 C 6.056615 11.954272 9.446304 8.638191 8.542789 28 C 6.761472 12.167599 9.300130 9.129927 9.053251 29 C 6.313118 11.240670 8.095696 8.401744 8.354757 30 C 5.005045 9.988027 6.893924 7.018712 6.987727 31 C 8.185464 13.474487 10.544043 10.554461 10.470597 32 H 8.299341 5.783231 5.418799 5.614546 6.129816 33 H 4.998357 5.999729 5.571269 2.733753 3.436544 34 H 4.727751 2.553131 4.533223 2.445680 1.975043 35 H 8.022207 2.593386 4.539904 6.106567 5.794904 36 H 3.757855 6.092566 2.208854 3.374674 3.653033 37 H 2.419919 9.119163 7.677192 5.200578 5.084312 38 H 4.389067 10.812176 8.817695 7.140879 7.037288 39 H 6.743097 12.805252 10.473011 9.421049 9.308699 40 H 7.148503 11.603053 8.227705 9.034590 9.001426 41 H 4.958648 9.327641 5.952215 6.590139 6.592764 42 H 4.932651 6.229567 2.322681 3.301710 4.062093 43 H 3.922629 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387383 2.478443 3.777675 11.369095 15 C 4.483509 3.303913 2.948104 4.632349 12.042537 16 C 4.463547 3.851728 3.561361 5.553271 12.878061 17 C 5.171862 4.474300 4.550284 6.586838 13.652186 18 C 5.876930 4.697267 5.042642 6.827026 13.624258 19 C 5.854333 4.226518 4.602381 6.121896 12.871630 20 C 5.189080 3.492229 3.579963 5.031798 12.097833 21 C 5.767081 4.600307 3.769001 2.378978 9.926757 22 C 6.742132 5.841308 4.853709 1.340050 8.896628 23 C 8.464716 7.974436 6.819449 2.304577 7.768997 24 C 8.872237 8.023582 7.007092 1.339337 6.856053 25 C 10.294595 9.331485 8.370366 2.436388 5.385378 26 C 11.290514 10.497981 9.456725 3.715768 4.829081 27 C 12.609341 11.719689 10.723719 4.856651 3.506385 28 C 13.016550 11.902438 11.022963 5.057336 2.591653 29 C 12.170093 10.893291 10.112861 4.213147 3.509165 30 C 10.800819 9.571879 8.762040 2.828601 4.830296 31 C 14.420518 13.253689 12.404931 6.455272 1.161939 32 H 2.151026 2.098743 3.121699 8.959283 16.437667 33 H 2.150117 3.232440 2.133300 6.588494 14.014625 34 H 4.277652 4.211288 3.686124 5.762596 13.109356 35 H 6.717970 5.603384 6.057388 7.740379 14.272606 36 H 6.272696 4.752951 4.177879 2.555496 9.723017 37 H 9.182675 8.872572 7.665649 3.341613 7.708179 38 H 11.137361 10.558540 9.431933 4.075385 5.628035 39 H 13.407450 12.625574 11.581741 5.820454 3.487425 40 H 12.668290 11.238205 10.563704 4.851490 3.491761 41 H 10.205702 8.824073 8.119690 2.464675 5.649777 42 H 4.203875 2.493748 2.050606 4.786081 11.992087 43 H 3.978747 3.228536 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259941 1.547105 0.000000 15 C 4.176080 3.769657 2.560710 1.565043 0.000000 16 C 4.338633 3.967126 3.593590 2.566605 1.398186 17 C 4.837184 4.968768 4.736348 3.837540 2.399219 18 C 5.236751 5.727875 5.118607 4.366370 2.801340 19 C 5.064020 5.561359 4.439492 3.856486 2.418341 20 C 4.525809 4.648630 3.161579 2.587111 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523020 3.577742 2.567447 3.604793 23 C 8.823941 7.182672 5.640570 4.728964 5.828509 24 C 9.024816 7.610193 5.689060 4.789558 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019672 26 C 11.497072 10.004219 8.128210 7.292212 8.227053 27 C 12.762689 11.326797 9.363290 8.551488 9.422388 28 C 13.026414 11.765659 9.620939 8.834877 9.575746 29 C 12.065285 10.961032 8.701237 7.931402 8.566803 30 C 10.722104 9.590836 7.360327 6.558346 7.236957 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275580 4.928658 33 H 3.147490 1.080315 2.847551 3.368733 4.164161 34 H 4.483179 3.737012 3.829956 2.795546 2.180507 35 H 6.035776 6.692343 6.195193 5.450043 3.885440 36 H 5.947798 5.249885 2.898852 2.193792 2.665981 37 H 9.650104 7.900618 6.552528 5.674572 6.790129 38 H 11.470728 9.839966 8.172721 7.338907 8.365188 39 H 13.631175 12.112338 10.244853 9.439313 10.353796 40 H 12.455313 11.501160 9.152752 8.425723 8.940024 41 H 10.015926 9.046863 6.723169 5.946537 6.502537 42 H 3.741556 3.332475 1.087991 2.175829 2.831106 43 H 4.104066 2.768329 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970329 4.256547 2.987649 22 C 4.474618 5.641419 6.060491 5.462003 4.277782 23 C 6.407849 7.592253 8.189986 7.757743 6.643653 24 C 6.517459 7.594276 7.959653 7.360594 6.286516 25 C 7.820762 8.806670 9.051004 8.393173 7.398449 26 C 8.937030 9.957505 10.295991 9.709499 8.708144 27 C 10.161808 11.118396 11.365197 10.735915 9.791800 28 C 10.402945 11.258889 11.334105 10.610895 9.747316 29 C 9.468059 10.261425 10.221464 9.425542 8.602032 30 C 8.144012 8.995808 9.024508 8.245405 7.352393 31 C 11.762107 12.569383 12.582934 11.841170 11.030533 32 H 4.994009 5.232326 5.484345 5.383683 5.082660 33 H 4.294100 5.439465 6.345959 6.230619 5.234478 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891406 2.682007 37 H 7.263308 8.452343 9.129284 8.769130 7.671556 38 H 8.978527 10.067060 10.544710 10.047084 9.003623 39 H 11.040990 12.020760 12.328388 11.742667 10.788409 40 H 9.887692 10.583971 10.403031 9.542598 8.809223 41 H 7.483465 8.268562 8.183035 7.328582 6.472443 42 H 4.064221 5.020078 5.104663 4.179104 2.923249 43 H 4.457163 5.692980 6.160356 5.490160 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222354 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793529 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596907 7.811437 9.860513 10.016243 11.359711 33 H 4.653269 5.286627 6.634092 7.234623 8.680105 34 H 3.870444 4.582415 6.217922 6.558609 7.926464 35 H 6.000602 7.046096 9.119499 8.855516 9.882822 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845878 2.713861 2.746348 2.166697 39 H 8.158390 6.876000 5.058448 4.652971 3.404579 40 H 6.950935 6.187925 5.914542 4.624443 3.405366 41 H 4.472437 3.771623 4.066815 2.666869 2.148453 42 H 2.698382 3.901787 6.112928 5.920516 7.114298 43 H 2.777341 3.505477 5.240667 5.412084 6.726027 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500433 13.749553 13.964539 12.959591 11.630836 33 H 9.535368 10.886266 11.441274 10.746802 9.377297 34 H 8.927054 10.207506 10.589831 9.768861 8.424974 35 H 11.122129 12.143700 12.059149 10.931341 9.791084 36 H 6.254360 7.325168 7.312270 6.219057 4.920520 37 H 2.886674 4.220068 5.268323 5.306649 4.317287 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320623 9.469740 9.576160 8.553776 7.267122 43 H 7.738722 8.987959 9.342332 8.528638 7.203482 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859957 4.163398 0.000000 34 H 11.975920 5.211658 3.837768 0.000000 35 H 13.263187 6.136682 7.332016 4.263156 0.000000 36 H 8.629112 6.780611 5.430798 4.509918 5.818790 37 H 6.600104 10.702231 7.246462 6.963582 10.042274 38 H 4.577256 12.504138 9.267431 8.838211 11.399772 39 H 2.671444 14.637297 11.605974 11.018085 13.107223 40 H 2.674208 13.299218 11.374054 10.289259 11.054658 41 H 4.595268 10.878907 8.945052 7.879091 8.937720 42 H 10.898839 4.583463 3.831373 4.534612 6.143606 43 H 10.716429 5.131478 2.763156 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611118 2.214120 0.000000 39 H 8.327167 4.662698 2.451956 0.000000 40 H 6.541635 6.332080 4.959925 4.304430 0.000000 41 H 4.109031 4.800555 4.301304 4.958711 2.479727 42 H 2.672821 7.088577 8.495655 10.404743 8.888818 43 H 3.319244 6.071380 7.703046 9.812230 9.057386 41 42 43 41 H 0.000000 42 H 6.523279 0.000000 43 H 6.685834 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278580020 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2129. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2420 2263. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2129. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2843 1375. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000887 0.000000166 0.000000319 2 9 -0.000001273 -0.000001451 0.000000603 3 9 -0.000001341 -0.000000095 -0.000000594 4 8 0.000000150 -0.000000032 0.000000051 5 1 0.000000018 -0.000000334 0.000000330 6 7 -0.000000715 0.000000249 -0.000000576 7 7 -0.000001288 0.000000237 -0.000000801 8 7 -0.000000621 0.000000294 -0.000000579 9 7 0.000000454 0.000000108 -0.000000009 10 7 0.000001761 0.000000437 0.000000334 11 6 -0.000001356 0.000000278 -0.000000742 12 6 -0.000000622 0.000000378 -0.000000390 13 6 -0.000000546 0.000000376 -0.000000459 14 6 -0.000000418 0.000000086 -0.000000162 15 6 -0.000000709 -0.000000534 0.000000116 16 6 -0.000000890 -0.000000701 0.000000186 17 6 -0.000001284 -0.000001081 0.000000392 18 6 -0.000001654 -0.000001224 0.000000141 19 6 -0.000001730 -0.000000674 -0.000000088 20 6 -0.000001211 -0.000000299 -0.000000119 21 6 -0.000000194 0.000000012 -0.000000220 22 6 0.000000305 0.000000163 0.000000076 23 6 0.000001208 0.000000190 0.000000298 24 6 0.000000852 0.000000202 0.000000353 25 6 0.000001128 0.000000291 0.000000230 26 6 0.000001653 0.000000353 0.000000356 27 6 0.000001812 0.000000478 0.000000467 28 6 0.000001465 0.000000307 0.000000228 29 6 0.000000858 0.000000254 0.000000210 30 6 0.000000747 0.000000133 0.000000076 31 6 0.000001538 0.000000436 0.000000416 32 1 -0.000001661 0.000000139 -0.000000845 33 1 -0.000000090 0.000000359 -0.000000316 34 1 -0.000000543 -0.000000782 0.000000408 35 1 -0.000002061 -0.000001401 0.000000305 36 1 -0.000000485 0.000000097 -0.000000266 37 1 0.000001651 0.000000190 0.000000537 38 1 0.000001947 0.000000316 0.000000498 39 1 0.000002214 0.000000428 0.000000587 40 1 0.000000601 0.000000261 0.000000045 41 1 0.000000315 0.000000185 -0.000000028 42 1 -0.000000749 0.000000541 -0.000000749 43 1 -0.000000125 0.000000668 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002214 RMS 0.000000776 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 0.000000034 Search for a local minimum. Step number 70 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 70 DE= 5.00D-11 DEPred=-1.10D-11 R=-4.55D+00 Trust test=-4.55D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00275 0.00434 0.00447 0.00661 Eigenvalues --- 0.01158 0.01516 0.01560 0.01689 0.01797 Eigenvalues --- 0.01829 0.01839 0.01940 0.02050 0.02072 Eigenvalues --- 0.02075 0.02106 0.02138 0.02144 0.02178 Eigenvalues --- 0.02184 0.02192 0.02211 0.02218 0.02297 Eigenvalues --- 0.02347 0.02427 0.02482 0.02504 0.02533 Eigenvalues --- 0.02643 0.04007 0.04336 0.04761 0.05161 Eigenvalues --- 0.05525 0.06357 0.06571 0.07060 0.07321 Eigenvalues --- 0.07678 0.08393 0.09376 0.11956 0.12707 Eigenvalues --- 0.15189 0.15721 0.15823 0.15945 0.15958 Eigenvalues --- 0.15995 0.16006 0.16008 0.16036 0.16166 Eigenvalues --- 0.16244 0.16507 0.18831 0.21060 0.22031 Eigenvalues --- 0.22584 0.22947 0.23027 0.23671 0.23735 Eigenvalues --- 0.23857 0.24288 0.24703 0.24817 0.24979 Eigenvalues --- 0.25058 0.25229 0.25806 0.25921 0.26337 Eigenvalues --- 0.27549 0.28959 0.32212 0.33610 0.34343 Eigenvalues --- 0.34423 0.34865 0.34978 0.35245 0.35340 Eigenvalues --- 0.35369 0.35401 0.35449 0.35574 0.35820 Eigenvalues --- 0.35853 0.35966 0.36322 0.37124 0.40363 Eigenvalues --- 0.40672 0.41043 0.41325 0.42130 0.42490 Eigenvalues --- 0.43258 0.44413 0.44986 0.45632 0.46007 Eigenvalues --- 0.46468 0.46659 0.47035 0.47463 0.48993 Eigenvalues --- 0.49575 0.51309 0.51686 0.52450 0.52604 Eigenvalues --- 0.53669 0.54379 0.55349 0.56512 0.57166 Eigenvalues --- 0.60175 0.66954 1.27027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.69562862D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45975 0.54025 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 0.00000 3.34543 R2 3.18742 -0.00000 -0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 -0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 -0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 -0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 0.00000 2.53233 R14 2.53098 0.00000 -0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 -0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 -0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 -0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 -0.00000 0.00000 0.00000 2.58326 R31 2.61416 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 1.78530 A5 1.91596 -0.00000 -0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 -0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 -0.00000 0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 -0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 -0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 -0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 -0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 -0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 -0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 -0.00000 -0.00000 -0.00000 1.95295 A23 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3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 -0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 -0.00000 -0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 -0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 -0.00000 -0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 -0.00000 -0.00000 -0.00000 -0.04451 D71 0.08478 0.00000 -0.00000 0.00000 -0.00000 0.08477 D72 -3.11467 -0.00000 -0.00000 0.00000 -0.00000 -3.11467 D73 -3.06895 0.00000 -0.00000 0.00000 0.00000 -3.06895 D74 0.01479 0.00000 -0.00000 0.00000 -0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D76 3.13654 0.00000 -0.00000 -0.00000 -0.00000 3.13654 D77 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-0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D97 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 -0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.196484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197582 5.351219 7.723074 2 9 0 -0.351442 7.412391 1.488950 3 9 0 2.969389 10.153668 4.811159 4 8 0 2.744500 5.923782 5.048024 5 1 0 1.798214 5.735785 4.992919 6 7 0 5.145897 6.096525 1.610932 7 7 0 4.904097 8.155168 2.515774 8 7 0 4.750341 7.200304 3.458161 9 7 0 1.890979 7.721232 8.747829 10 7 0 -0.116459 9.160989 15.935330 11 6 0 5.139598 7.442890 1.429934 12 6 0 4.892685 5.982992 2.900740 13 6 0 4.428729 7.546257 4.818431 14 6 0 2.933031 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132476 16 6 0 1.200374 7.391784 3.247522 17 6 0 0.433761 8.101279 2.335453 18 6 0 0.406888 9.497973 2.325292 19 6 0 1.252953 10.178780 3.177281 20 6 0 2.057618 9.486813 4.038907 21 6 0 2.582350 7.838042 6.474528 22 6 0 2.215816 7.116936 7.596725 23 6 0 1.756136 5.499255 9.344247 24 6 0 1.640006 6.842447 9.726896 25 6 0 1.265420 7.317472 11.067666 26 6 0 1.061414 6.429076 12.131478 27 6 0 0.705792 6.899093 13.385337 28 6 0 0.549585 8.275699 13.592402 29 6 0 0.753416 9.173305 12.535712 30 6 0 1.108307 8.692877 11.286397 31 6 0 0.182258 8.764376 14.884821 32 1 0 5.319722 7.913512 0.472839 33 1 0 4.804472 5.067713 3.467806 34 1 0 1.182467 6.309113 3.206035 35 1 0 -0.322591 9.997906 1.688766 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593522 4.616947 9.948375 38 1 0 1.182673 5.360138 11.993177 39 1 0 0.549778 6.207025 14.205487 40 1 0 0.632161 10.238555 12.699467 41 1 0 1.267598 9.378797 10.462039 42 1 0 4.684206 8.594215 4.960701 43 1 0 5.018559 6.927909 5.499763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043454 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439575 4.574098 0.966353 0.000000 6 N 6.826882 5.653947 5.607054 4.196445 4.772311 7 N 6.504101 5.406180 3.606368 4.006898 4.651470 8 N 5.303317 5.472747 3.704693 2.860170 3.635293 9 N 2.600210 7.603628 4.751535 4.200939 4.248524 10 N 9.343998 14.553718 11.586848 11.713157 11.624730 11 C 7.254940 5.491442 4.846731 4.597255 5.174352 12 C 5.560362 5.615799 4.974265 3.037933 3.743538 13 C 4.270030 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018853 2.345450 3.633507 2.789473 2.479144 17 C 6.300821 1.344499 4.095220 4.176008 3.810435 18 C 7.038338 2.371536 3.629860 5.064834 4.817269 19 C 6.697903 3.616276 2.369882 4.881536 4.830533 20 C 5.540381 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800371 2.877276 2.392823 2.688777 22 C 1.770325 6.631970 4.189152 2.863390 2.976874 23 C 1.686710 8.355097 6.609419 4.428839 4.357955 24 C 2.559288 8.494378 6.074201 4.894456 4.864183 25 C 3.990160 9.714682 7.077528 6.353436 6.299854 26 C 4.678320 10.780838 8.432083 7.298180 7.209893 27 C 6.056614 11.954298 9.446304 8.638191 8.542795 28 C 6.761471 12.167608 9.300132 9.129927 9.053250 29 C 6.313117 11.240662 8.095701 8.401743 8.354752 30 C 5.005045 9.988017 6.893928 7.018712 6.987720 31 C 8.185463 13.474497 10.544046 10.554461 10.470597 32 H 8.299338 5.783226 5.418799 5.614545 6.129816 33 H 4.998355 5.999736 5.571271 2.733757 3.436550 34 H 4.727754 2.553131 4.533223 2.445680 1.975046 35 H 8.022209 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419920 9.119170 7.677192 5.200578 5.084313 38 H 4.389066 10.812216 8.817690 7.140878 7.037301 39 H 6.743096 12.805289 10.473009 9.421049 9.308709 40 H 7.148502 11.603032 8.227712 9.034590 9.001416 41 H 4.958647 9.327613 5.952223 6.590138 6.592750 42 H 4.932648 6.229567 2.322682 3.301710 4.062094 43 H 3.922623 6.719989 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035554 0.000000 10 N 15.565080 14.363223 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798542 14.321025 13 C 3.592228 2.428781 1.439948 4.680915 12.118232 14 C 4.339680 3.387381 2.478443 3.777676 11.369096 15 C 4.483512 3.303910 2.948105 4.632351 12.042541 16 C 4.463549 3.851724 3.561361 5.553274 12.878067 17 C 5.171866 4.474296 4.550284 6.586842 13.652193 18 C 5.876935 4.697265 5.042644 6.827029 13.624265 19 C 5.854337 4.226517 4.602383 6.121897 12.871636 20 C 5.189083 3.492228 3.579964 5.031799 12.097837 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841306 4.853708 1.340050 8.896628 23 C 8.464714 7.974433 6.819446 2.304577 7.768995 24 C 8.872235 8.023579 7.007089 1.339337 6.856053 25 C 10.294593 9.331483 8.370363 2.436388 5.385378 26 C 11.290504 10.497970 9.456712 3.715767 4.829081 27 C 12.609332 11.719680 10.723709 4.856651 3.506385 28 C 13.016548 11.902437 11.022961 5.057337 2.591653 29 C 12.170098 10.893297 10.112867 4.213149 3.509165 30 C 10.800825 9.571886 8.762047 2.828603 4.830296 31 C 14.420516 13.253688 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762600 13.109362 35 H 6.717976 5.603383 6.057390 7.740382 14.272614 36 H 6.272697 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872569 7.665646 3.341613 7.708176 38 H 11.137343 10.558521 9.431912 4.075382 5.628036 39 H 13.407436 12.625560 11.581725 5.820453 3.487425 40 H 12.668301 11.238218 10.563717 4.851492 3.491760 41 H 10.205714 8.824087 8.119706 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786079 11.992085 43 H 3.978746 3.228538 2.077084 4.578324 11.842978 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967129 3.593590 2.566605 1.398186 17 C 4.837183 4.968772 4.736348 3.837539 2.399219 18 C 5.236752 5.727880 5.118608 4.366369 2.801340 19 C 5.064022 5.561363 4.439494 3.856486 2.418341 20 C 4.525810 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577740 2.567447 3.604794 23 C 8.823938 7.182669 5.640566 4.728964 5.828511 24 C 9.024814 7.610191 5.689056 4.789557 5.745716 25 C 10.388015 9.035296 7.007982 6.158270 7.019675 26 C 11.497062 10.004207 8.128196 7.292210 8.227061 27 C 12.762680 11.326787 9.363277 8.551487 9.422396 28 C 13.026412 11.765656 9.620936 8.834877 9.575750 29 C 12.065291 10.961038 8.701244 7.931404 8.566802 30 C 10.722110 9.590842 7.360335 6.558349 7.236954 31 C 14.399845 13.173551 10.993114 10.229284 10.929357 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483175 3.737014 3.829955 2.795546 2.180507 35 H 6.035777 6.692348 6.195194 5.450042 3.885440 36 H 5.947798 5.249886 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552525 5.674573 6.790131 38 H 11.470710 9.839946 8.172697 7.338902 8.365198 39 H 13.631162 12.112322 10.244835 9.439311 10.353806 40 H 12.455324 11.501171 9.152766 8.425726 8.940020 41 H 10.015939 9.046877 6.723188 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474621 5.641421 6.060492 5.462003 4.277782 23 C 6.407853 7.592258 8.189990 7.757745 6.643654 24 C 6.517464 7.594281 7.959657 7.360597 6.286517 25 C 7.820768 8.806676 9.051009 8.393177 7.398451 26 C 8.937046 9.957525 10.296010 9.709511 8.708151 27 C 10.161823 11.118416 11.365215 10.735927 9.791807 28 C 10.402950 11.258896 11.334112 10.610900 9.747319 29 C 9.468055 10.261418 10.221457 9.425537 8.602031 30 C 8.144006 8.995799 9.024499 8.245398 7.352390 31 C 11.762113 12.569391 12.582941 11.841175 11.030537 32 H 4.994006 5.232323 5.484345 5.383684 5.082661 33 H 4.294106 5.439472 6.345966 6.230625 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891404 2.682006 37 H 7.263313 8.452348 9.129288 8.769132 7.671558 38 H 8.978551 10.067092 10.544739 10.047102 9.003632 39 H 11.041011 12.020789 12.328414 11.742684 10.788418 40 H 9.887681 10.583954 10.403015 9.542588 8.809219 41 H 7.483448 8.268538 8.183011 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457162 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776261 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359709 33 H 4.653271 5.286628 6.634089 7.234621 8.680102 34 H 3.870445 4.582418 6.217927 6.558614 7.926469 35 H 6.000601 7.046097 9.119504 8.855521 9.882827 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472442 3.771625 4.066814 2.666870 2.148453 42 H 2.698382 3.901785 6.112924 5.920512 7.114294 43 H 2.777341 3.505475 5.240660 5.412078 6.726021 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500424 13.749546 13.964538 12.959597 11.630842 33 H 9.535356 10.886255 11.441271 10.746807 9.377303 34 H 8.927070 10.207521 10.589836 9.768857 8.424968 35 H 11.122151 12.143722 12.059156 10.931331 9.791072 36 H 6.254357 7.325166 7.312272 6.219062 4.920524 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320606 9.469725 9.576158 8.553785 7.267133 43 H 7.738700 8.987940 9.342327 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975926 5.211653 3.837775 0.000000 35 H 13.263195 6.136683 7.332023 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600101 10.702229 7.246459 6.963587 10.042278 38 H 4.577257 12.504122 9.267410 8.838236 11.399806 39 H 2.671444 14.637285 11.605958 11.018107 13.107254 40 H 2.674208 13.299229 11.374065 10.289247 11.054637 41 H 4.595268 10.878919 8.945066 7.879073 8.937690 42 H 10.898837 4.583465 3.831372 4.534613 6.143608 43 H 10.716424 5.131479 2.763153 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541642 6.332076 4.959925 4.304430 0.000000 41 H 4.109039 4.800551 4.301304 4.958711 2.479728 42 H 2.672823 7.088573 8.495628 10.404722 8.888837 43 H 3.319246 6.071374 7.703009 9.812203 9.057406 41 42 43 41 H 0.000000 42 H 6.523303 0.000000 43 H 6.685861 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168471 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277991949 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2155 1856. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2506 1725. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000883 0.000000116 0.000000269 2 9 -0.000001277 -0.000001450 0.000000636 3 9 -0.000001276 -0.000000005 -0.000000508 4 8 0.000000055 -0.000000054 0.000000073 5 1 0.000000086 -0.000000357 0.000000322 6 7 -0.000000842 0.000000246 -0.000000555 7 7 -0.000001248 0.000000260 -0.000000732 8 7 -0.000000726 0.000000371 -0.000000589 9 7 0.000000412 0.000000170 0.000000035 10 7 0.000001736 0.000000445 0.000000353 11 6 -0.000001301 0.000000207 -0.000000709 12 6 -0.000000496 0.000000330 -0.000000459 13 6 -0.000000499 0.000000425 -0.000000558 14 6 -0.000000355 0.000000029 -0.000000168 15 6 -0.000000849 -0.000000408 -0.000000047 16 6 -0.000000820 -0.000000745 0.000000280 17 6 -0.000001264 -0.000001071 0.000000370 18 6 -0.000001696 -0.000001106 0.000000198 19 6 -0.000001726 -0.000000778 -0.000000131 20 6 -0.000001298 -0.000000417 -0.000000219 21 6 -0.000000177 0.000000074 -0.000000143 22 6 0.000000308 0.000000093 0.000000055 23 6 0.000001233 0.000000164 0.000000362 24 6 0.000000918 0.000000194 0.000000223 25 6 0.000001099 0.000000260 0.000000259 26 6 0.000001622 0.000000316 0.000000436 27 6 0.000001787 0.000000395 0.000000448 28 6 0.000001426 0.000000352 0.000000322 29 6 0.000000900 0.000000271 0.000000164 30 6 0.000000742 0.000000248 0.000000119 31 6 0.000001602 0.000000398 0.000000318 32 1 -0.000001676 0.000000145 -0.000000814 33 1 -0.000000078 0.000000361 -0.000000327 34 1 -0.000000521 -0.000000761 0.000000399 35 1 -0.000002002 -0.000001420 0.000000313 36 1 -0.000000478 0.000000093 -0.000000271 37 1 0.000001646 0.000000203 0.000000522 38 1 0.000001919 0.000000338 0.000000516 39 1 0.000002204 0.000000431 0.000000564 40 1 0.000000618 0.000000265 0.000000040 41 1 0.000000332 0.000000176 -0.000000008 42 1 -0.000000783 0.000000515 -0.000000744 43 1 -0.000000140 0.000000685 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 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 71 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 71 DE= -1.82D-11 DEPred=-1.20D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00275 0.00424 0.00436 0.00647 Eigenvalues --- 0.01155 0.01517 0.01565 0.01692 0.01800 Eigenvalues --- 0.01827 0.01836 0.01909 0.02047 0.02072 Eigenvalues --- 0.02075 0.02115 0.02138 0.02144 0.02179 Eigenvalues --- 0.02183 0.02194 0.02211 0.02218 0.02300 Eigenvalues --- 0.02363 0.02431 0.02484 0.02504 0.02533 Eigenvalues --- 0.02633 0.03990 0.04327 0.04761 0.05159 Eigenvalues --- 0.05525 0.06341 0.06563 0.07109 0.07318 Eigenvalues --- 0.07676 0.08397 0.09363 0.12021 0.12719 Eigenvalues --- 0.15236 0.15716 0.15816 0.15944 0.15957 Eigenvalues --- 0.15997 0.16006 0.16008 0.16033 0.16161 Eigenvalues --- 0.16234 0.16501 0.18870 0.21015 0.22034 Eigenvalues --- 0.22584 0.22973 0.23030 0.23669 0.23723 Eigenvalues --- 0.23849 0.24284 0.24699 0.24811 0.24956 Eigenvalues --- 0.25052 0.25238 0.25811 0.25924 0.26352 Eigenvalues --- 0.27533 0.28949 0.32249 0.33620 0.34336 Eigenvalues --- 0.34431 0.34848 0.34979 0.35241 0.35339 Eigenvalues --- 0.35368 0.35400 0.35449 0.35575 0.35806 Eigenvalues --- 0.35850 0.35967 0.36237 0.37048 0.40349 Eigenvalues --- 0.40645 0.40906 0.41319 0.42109 0.42489 Eigenvalues --- 0.43254 0.44424 0.44929 0.45636 0.45949 Eigenvalues --- 0.46448 0.46661 0.47045 0.47499 0.48963 Eigenvalues --- 0.49573 0.51290 0.51651 0.52446 0.52458 Eigenvalues --- 0.53646 0.54434 0.55341 0.56565 0.57258 Eigenvalues --- 0.60187 0.66956 1.27033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.54033553D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.91997405D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 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0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00000 -0.00000 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00000 -0.00000 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00000 -0.00000 2.22540 D50 -0.90387 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 -0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 -0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 -0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11467 -0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 -0.00000 0.00000 -0.00000 -0.00000 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00003 -0.00003 -3.08506 D80 0.05688 -0.00000 0.00000 -0.00003 -0.00003 0.05685 D81 0.06755 -0.00000 0.00000 -0.00004 -0.00004 0.06751 D82 -3.07373 -0.00000 0.00000 -0.00004 -0.00004 -3.07376 D83 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00414 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.153801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197594 5.351218 7.723076 2 9 0 -0.351448 7.412373 1.488960 3 9 0 2.969380 10.153668 4.811157 4 8 0 2.744512 5.923781 5.048026 5 1 0 1.798226 5.735780 4.992922 6 7 0 5.145898 6.096535 1.610928 7 7 0 4.904094 8.155177 2.515770 8 7 0 4.750342 7.200313 3.458158 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116464 9.160993 15.935327 11 6 0 5.139595 7.442900 1.429930 12 6 0 4.892690 5.983001 2.900736 13 6 0 4.428732 7.546264 4.818428 14 6 0 2.933035 7.315287 5.139483 15 6 0 2.023390 8.094932 4.132478 16 6 0 1.200374 7.391775 3.247527 17 6 0 0.433755 8.101265 2.335460 18 6 0 0.406876 9.497959 2.325297 19 6 0 1.252941 10.178771 3.177283 20 6 0 2.057611 9.486809 4.038907 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215822 7.116935 7.596727 23 6 0 1.756144 5.499254 9.344249 24 6 0 1.640009 6.842446 9.726897 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061376 6.429073 12.131469 27 6 0 0.705752 6.899092 13.385327 28 6 0 0.549583 8.275701 13.592400 29 6 0 0.753453 9.173308 12.535720 30 6 0 1.108344 8.692879 11.286405 31 6 0 0.182254 8.764379 14.884819 32 1 0 5.319716 7.913523 0.472835 33 1 0 4.804480 5.067722 3.467802 34 1 0 1.182471 6.309104 3.206041 35 1 0 -0.322607 9.997889 1.688772 36 1 0 2.599811 8.915536 6.602660 37 1 0 1.593535 4.616946 9.948377 38 1 0 1.182602 5.360133 11.993161 39 1 0 0.549707 6.207022 14.205470 40 1 0 0.632226 10.238561 12.699481 41 1 0 1.267666 9.378801 10.462054 42 1 0 4.684203 8.594224 4.960697 43 1 0 5.018566 6.927920 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043449 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439573 4.574099 0.966353 0.000000 6 N 6.826885 5.653947 5.607052 4.196445 4.772309 7 N 6.504104 5.406183 3.606367 4.006900 4.651471 8 N 5.303320 5.472748 3.704692 2.860170 3.635292 9 N 2.600210 7.603623 4.751535 4.200939 4.248524 10 N 9.343998 14.553708 11.586846 11.713157 11.624730 11 C 7.254942 5.491445 4.846730 4.597256 5.174351 12 C 5.560365 5.615798 4.974263 3.037932 3.743536 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018850 2.345450 3.633508 2.789473 2.479143 17 C 6.300817 1.344499 4.095220 4.176009 3.810434 18 C 7.038335 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881537 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392823 2.688777 22 C 1.770325 6.631966 4.189152 2.863390 2.976874 23 C 1.686710 8.355090 6.609420 4.428840 4.357954 24 C 2.559289 8.494370 6.074201 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353436 6.299853 26 C 4.678321 10.780814 8.432085 7.298180 7.209886 27 C 6.056615 11.954274 9.446304 8.638192 8.542790 28 C 6.761472 12.167599 9.300130 9.129927 9.053250 29 C 6.313117 11.240667 8.095697 8.401744 8.354757 30 C 5.005045 9.988024 6.893925 7.018712 6.987726 31 C 8.185464 13.474487 10.544044 10.554461 10.470597 32 H 8.299341 5.783231 5.418798 5.614546 6.129816 33 H 4.998358 5.999733 5.571269 2.733755 3.436546 34 H 4.727751 2.553131 4.533223 2.445680 1.975044 35 H 8.022206 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208854 3.374674 3.653033 37 H 2.419919 9.119162 7.677192 5.200578 5.084312 38 H 4.389067 10.812180 8.817694 7.140879 7.037290 39 H 6.743097 12.805256 10.473010 9.421049 9.308701 40 H 7.148503 11.603048 8.227706 9.034591 9.001424 41 H 4.958648 9.327635 5.952217 6.590139 6.592762 42 H 4.932651 6.229568 2.322681 3.301710 4.062094 43 H 3.922628 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523676 12 C 1.319322 2.206055 1.346414 6.798544 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387382 2.478443 3.777675 11.369095 15 C 4.483511 3.303912 2.948105 4.632349 12.042537 16 C 4.463549 3.851727 3.561362 5.553270 12.878061 17 C 5.171865 4.474299 4.550285 6.586837 13.652185 18 C 5.876933 4.697267 5.042643 6.827025 13.624256 19 C 5.854335 4.226518 4.602382 6.121895 12.871629 20 C 5.189081 3.492228 3.579963 5.031797 12.097833 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742133 5.841307 4.853710 1.340050 8.896628 23 C 8.464717 7.974436 6.819449 2.304577 7.768996 24 C 8.872238 8.023582 7.007092 1.339337 6.856053 25 C 10.294595 9.331485 8.370365 2.436388 5.385378 26 C 11.290513 10.497980 9.456723 3.715768 4.829081 27 C 12.609341 11.719688 10.723718 4.856651 3.506385 28 C 13.016550 11.902438 11.022963 5.057337 2.591653 29 C 12.170094 10.893292 10.112862 4.213147 3.509165 30 C 10.800820 9.571880 8.762041 2.828602 4.830296 31 C 14.420518 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437667 33 H 2.150118 3.232440 2.133300 6.588495 14.014626 34 H 4.277654 4.211287 3.686125 5.762596 13.109356 35 H 6.717973 5.603384 6.057389 7.740377 14.272604 36 H 6.272697 4.752950 4.177879 2.555496 9.723018 37 H 9.182676 8.872572 7.665649 3.341613 7.708179 38 H 11.137359 10.558537 9.431930 4.075384 5.628035 39 H 13.407448 12.625572 11.581739 5.820454 3.487425 40 H 12.668292 11.238207 10.563706 4.851490 3.491761 41 H 10.205704 8.824074 8.119693 2.464676 5.649777 42 H 4.203875 2.493749 2.050606 4.786081 11.992086 43 H 3.978747 3.228537 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769658 2.560710 1.565043 0.000000 16 C 4.338633 3.967128 3.593590 2.566605 1.398186 17 C 4.837185 4.968770 4.736349 3.837540 2.399219 18 C 5.236753 5.727878 5.118607 4.366369 2.801340 19 C 5.064021 5.561361 4.439493 3.856486 2.418341 20 C 4.525810 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523020 3.577742 2.567447 3.604792 23 C 8.823941 7.182672 5.640570 4.728964 5.828509 24 C 9.024816 7.610194 5.689060 4.789558 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019672 26 C 11.497071 10.004218 8.128208 7.292212 8.227053 27 C 12.762688 11.326796 9.363288 8.551488 9.422389 28 C 13.026413 11.765659 9.620939 8.834877 9.575746 29 C 12.065286 10.961033 8.701238 7.931402 8.566803 30 C 10.722105 9.590837 7.360328 6.558347 7.236955 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275579 4.928658 33 H 3.147490 1.080315 2.847551 3.368734 4.164163 34 H 4.483179 3.737014 3.829956 2.795546 2.180507 35 H 6.035778 6.692346 6.195194 5.450042 3.885440 36 H 5.947797 5.249886 2.898852 2.193792 2.665980 37 H 9.650104 7.900619 6.552528 5.674573 6.790129 38 H 11.470725 9.839964 8.172718 7.338906 8.365188 39 H 13.631173 12.112336 10.244850 9.439313 10.353797 40 H 12.455314 11.501162 9.152754 8.425723 8.940023 41 H 10.015927 9.046866 6.723172 5.946537 6.502535 42 H 3.741556 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768328 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474618 5.641418 6.060490 5.462002 4.277781 23 C 6.407849 7.592252 8.189985 7.757742 6.643652 24 C 6.517459 7.594275 7.959652 7.360593 6.286515 25 C 7.820762 8.806669 9.051002 8.393172 7.398448 26 C 8.937031 9.957506 10.295991 9.709499 8.708144 27 C 10.161809 11.118397 11.365197 10.735915 9.791800 28 C 10.402944 11.258888 11.334104 10.610894 9.747316 29 C 9.468058 10.261422 10.221460 9.425539 8.602031 30 C 8.144010 8.995805 9.024504 8.245402 7.352391 31 C 11.762107 12.569383 12.582932 11.841168 11.030533 32 H 4.994008 5.232326 5.484346 5.383684 5.082660 33 H 4.294103 5.439468 6.345962 6.230622 5.234480 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891404 2.682007 37 H 7.263308 8.452342 9.129283 8.769129 7.671556 38 H 8.978529 10.067063 10.544712 10.047085 9.003623 39 H 11.040992 12.020763 12.328389 11.742667 10.788409 40 H 9.887690 10.583967 10.403027 9.542595 8.809221 41 H 7.483461 8.268557 8.183029 7.328578 6.472440 42 H 4.064222 5.020079 5.104665 4.179105 2.923251 43 H 4.457163 5.692980 6.160357 5.490160 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596907 7.811437 9.860513 10.016243 11.359711 33 H 4.653270 5.286628 6.634093 7.234624 8.680106 34 H 3.870444 4.582415 6.217921 6.558609 7.926464 35 H 6.000600 7.046094 9.119498 8.855514 9.882819 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845877 2.713861 2.746347 2.166696 39 H 8.158390 6.875999 5.058448 4.652971 3.404579 40 H 6.950936 6.187925 5.914541 4.624443 3.405366 41 H 4.472438 3.771623 4.066815 2.666870 2.148453 42 H 2.698382 3.901786 6.112928 5.920515 7.114298 43 H 2.777342 3.505478 5.240666 5.412084 6.726027 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500432 13.749552 13.964539 12.959592 11.630837 33 H 9.535367 10.886266 11.441275 10.746804 9.377299 34 H 8.927055 10.207507 10.589830 9.768860 8.424973 35 H 11.122129 12.143700 12.059146 10.931336 9.791079 36 H 6.254359 7.325167 7.312270 6.219058 4.920520 37 H 2.886674 4.220067 5.268323 5.306648 4.317286 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320620 9.469737 9.576160 8.553777 7.267123 43 H 7.738720 8.987957 9.342332 8.528640 7.203485 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859958 4.163398 0.000000 34 H 11.975920 5.211657 3.837772 0.000000 35 H 13.263185 6.136684 7.332019 4.263156 0.000000 36 H 8.629113 6.780610 5.430799 4.509918 5.818789 37 H 6.600104 10.702231 7.246463 6.963582 10.042272 38 H 4.577256 12.504136 9.267429 8.838213 11.399774 39 H 2.671444 14.637295 11.605973 11.018087 13.107224 40 H 2.674208 13.299219 11.374056 10.289256 11.054652 41 H 4.595268 10.878908 8.945055 7.879087 8.937712 42 H 10.898839 4.583464 3.831373 4.534613 6.143608 43 H 10.716429 5.131479 2.763154 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611117 2.214121 0.000000 39 H 8.327166 4.662698 2.451956 0.000000 40 H 6.541636 6.332080 4.959925 4.304430 0.000000 41 H 4.109032 4.800554 4.301304 4.958711 2.479728 42 H 2.672822 7.088577 8.495651 10.404740 8.888820 43 H 3.319245 6.071379 7.703041 9.812227 9.057390 41 42 43 41 H 0.000000 42 H 6.523282 0.000000 43 H 6.685839 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278678858 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.33D-15 for 2157. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1971 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3396 2693. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000888 0.000000142 0.000000279 2 9 -0.000001274 -0.000001446 0.000000625 3 9 -0.000001326 -0.000000060 -0.000000567 4 8 0.000000104 -0.000000036 0.000000061 5 1 0.000000051 -0.000000344 0.000000326 6 7 -0.000000777 0.000000239 -0.000000540 7 7 -0.000001267 0.000000272 -0.000000767 8 7 -0.000000677 0.000000319 -0.000000585 9 7 0.000000426 0.000000121 0.000000041 10 7 0.000001746 0.000000443 0.000000350 11 6 -0.000001333 0.000000240 -0.000000729 12 6 -0.000000560 0.000000339 -0.000000433 13 6 -0.000000510 0.000000406 -0.000000508 14 6 -0.000000380 0.000000013 -0.000000142 15 6 -0.000000772 -0.000000428 0.000000035 16 6 -0.000000876 -0.000000750 0.000000218 17 6 -0.000001286 -0.000001111 0.000000373 18 6 -0.000001681 -0.000001161 0.000000160 19 6 -0.000001699 -0.000000715 -0.000000082 20 6 -0.000001239 -0.000000332 -0.000000158 21 6 -0.000000190 0.000000046 -0.000000161 22 6 0.000000312 0.000000127 0.000000044 23 6 0.000001217 0.000000191 0.000000350 24 6 0.000000892 0.000000210 0.000000272 25 6 0.000001115 0.000000265 0.000000240 26 6 0.000001641 0.000000342 0.000000393 27 6 0.000001811 0.000000415 0.000000443 28 6 0.000001446 0.000000339 0.000000269 29 6 0.000000879 0.000000263 0.000000166 30 6 0.000000738 0.000000189 0.000000105 31 6 0.000001568 0.000000421 0.000000379 32 1 -0.000001668 0.000000144 -0.000000829 33 1 -0.000000082 0.000000367 -0.000000330 34 1 -0.000000528 -0.000000778 0.000000399 35 1 -0.000002039 -0.000001401 0.000000298 36 1 -0.000000481 0.000000092 -0.000000272 37 1 0.000001648 0.000000204 0.000000524 38 1 0.000001937 0.000000332 0.000000510 39 1 0.000002212 0.000000427 0.000000582 40 1 0.000000606 0.000000265 0.000000043 41 1 0.000000320 0.000000179 -0.000000017 42 1 -0.000000771 0.000000532 -0.000000746 43 1 -0.000000137 0.000000678 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000018 Search for a local minimum. Step number 72 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 72 DE= 5.46D-12 DEPred=-2.15D-12 R=-2.53D+00 Trust test=-2.53D+00 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 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 --- 0.00074 0.00278 0.00433 0.00442 0.00656 Eigenvalues --- 0.01157 0.01517 0.01563 0.01691 0.01799 Eigenvalues --- 0.01835 0.01842 0.01933 0.02050 0.02072 Eigenvalues --- 0.02075 0.02108 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02193 0.02211 0.02218 0.02301 Eigenvalues --- 0.02354 0.02427 0.02482 0.02505 0.02533 Eigenvalues --- 0.02645 0.04001 0.04336 0.04761 0.05161 Eigenvalues --- 0.05526 0.06352 0.06569 0.07061 0.07318 Eigenvalues --- 0.07677 0.08394 0.09373 0.11979 0.12713 Eigenvalues --- 0.15208 0.15719 0.15820 0.15944 0.15959 Eigenvalues --- 0.15995 0.16006 0.16008 0.16036 0.16166 Eigenvalues --- 0.16241 0.16499 0.18825 0.21066 0.22031 Eigenvalues --- 0.22584 0.22950 0.23027 0.23671 0.23727 Eigenvalues --- 0.23857 0.24284 0.24706 0.24819 0.24974 Eigenvalues --- 0.25055 0.25232 0.25812 0.25928 0.26344 Eigenvalues --- 0.27541 0.28961 0.32214 0.33614 0.34344 Eigenvalues --- 0.34416 0.34859 0.34978 0.35244 0.35341 Eigenvalues --- 0.35369 0.35402 0.35449 0.35575 0.35817 Eigenvalues --- 0.35854 0.35965 0.36296 0.37095 0.40378 Eigenvalues --- 0.40662 0.41021 0.41336 0.42118 0.42489 Eigenvalues --- 0.43248 0.44421 0.44988 0.45632 0.45993 Eigenvalues --- 0.46482 0.46661 0.47047 0.47474 0.48983 Eigenvalues --- 0.49574 0.51314 0.51693 0.52448 0.52552 Eigenvalues --- 0.53654 0.54380 0.55383 0.56475 0.57162 Eigenvalues --- 0.60178 0.66947 1.27030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-5.57574283D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.37596906D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 -0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00001 -0.00001 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 -0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.13685 0.00000 0.00000 0.00000 0.00000 3.13685 D10 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D11 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10648 -0.00000 0.00000 -0.00000 -0.00000 -3.10648 D14 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D15 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D16 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D17 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D18 3.10427 0.00000 0.00000 0.00000 0.00000 3.10428 D19 -0.03799 -0.00000 0.00000 -0.00000 -0.00000 -0.03799 D20 1.78242 -0.00000 0.00000 -0.00000 -0.00000 1.78242 D21 -0.33284 -0.00000 0.00000 -0.00000 -0.00000 -0.33284 D22 -2.41164 -0.00000 0.00000 -0.00000 -0.00000 -2.41164 D23 -1.31094 0.00000 0.00000 -0.00000 -0.00000 -1.31094 D24 2.85700 -0.00000 0.00000 -0.00000 -0.00000 2.85700 D25 0.77819 0.00000 0.00000 -0.00000 -0.00000 0.77819 D26 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00954 -0.00000 0.00000 -0.00000 -0.00000 -0.00954 D29 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 0.00000 0.00000 1.14619 D31 -0.96776 -0.00000 0.00000 0.00000 0.00000 -0.96776 D32 -3.01125 0.00000 0.00000 -0.00000 -0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 0.00000 0.00000 -3.04700 D34 1.12223 -0.00000 0.00000 0.00000 0.00000 1.12223 D35 -0.92126 0.00000 0.00000 -0.00000 -0.00000 -0.92126 D36 -0.95802 0.00000 0.00000 0.00000 0.00000 -0.95802 D37 -3.07197 -0.00000 0.00000 0.00000 0.00000 -3.07197 D38 1.16773 0.00000 0.00000 -0.00000 -0.00000 1.16773 D39 -0.04576 0.00000 0.00000 -0.00000 -0.00000 -0.04576 D40 -3.12752 0.00000 0.00000 -0.00000 -0.00000 -3.12752 D41 1.99850 -0.00000 0.00000 -0.00000 -0.00000 1.99850 D42 -1.08325 0.00000 0.00000 -0.00000 -0.00000 -1.08325 D43 -2.17921 0.00000 0.00000 -0.00000 -0.00000 -2.17921 D44 1.02222 0.00000 0.00000 -0.00000 -0.00000 1.02222 D45 0.09491 0.00000 0.00000 0.00001 0.00001 0.09492 D46 -3.03436 0.00000 0.00000 0.00000 0.00000 -3.03436 D47 -1.95968 0.00000 0.00000 0.00001 0.00001 -1.95968 D48 1.19423 0.00000 0.00000 0.00000 0.00000 1.19423 D49 2.22540 0.00000 0.00000 0.00001 0.00001 2.22541 D50 -0.90387 0.00000 0.00000 0.00000 0.00000 -0.90386 D51 -3.10682 0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 -0.00000 -0.00000 -0.02302 D54 3.05273 0.00000 0.00000 -0.00000 -0.00000 3.05273 D55 0.05927 0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 -0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 -0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 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D82 -3.07376 0.00000 0.00000 0.00007 0.00007 -3.07369 D83 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00001 0.00001 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 0.00000 0.00000 -0.00001 -0.00001 3.13580 D94 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.849939D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197568 5.351220 7.723071 2 9 0 -0.351433 7.412407 1.488936 3 9 0 2.969394 10.153668 4.811161 4 8 0 2.744487 5.923783 5.048023 5 1 0 1.798200 5.735790 4.992916 6 7 0 5.145896 6.096517 1.610937 7 7 0 4.904102 8.155160 2.515780 8 7 0 4.750338 7.200297 3.458166 9 7 0 1.890974 7.721233 8.747830 10 7 0 -0.116449 9.160984 15.935336 11 6 0 5.139603 7.442882 1.429940 12 6 0 4.892679 5.982984 2.900744 13 6 0 4.428724 7.546250 4.818435 14 6 0 2.933024 7.315287 5.139482 15 6 0 2.023391 8.094941 4.132472 16 6 0 1.200376 7.391792 3.247515 17 6 0 0.433769 8.101291 2.335443 18 6 0 0.406902 9.497985 2.325282 19 6 0 1.252966 10.178788 3.177275 20 6 0 2.057625 9.486817 4.038905 21 6 0 2.582343 7.838043 6.474527 22 6 0 2.215807 7.116937 7.596724 23 6 0 1.756126 5.499256 9.344245 24 6 0 1.640001 6.842448 9.726896 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061453 6.429077 12.131488 27 6 0 0.705834 6.899094 13.385348 28 6 0 0.549590 8.275696 13.592406 29 6 0 0.753382 9.173301 12.535707 30 6 0 1.108270 8.692874 11.286391 31 6 0 0.182265 8.764373 14.884826 32 1 0 5.319732 7.913504 0.472846 33 1 0 4.804459 5.067705 3.467809 34 1 0 1.182465 6.309122 3.206026 35 1 0 -0.322571 9.997922 1.688752 36 1 0 2.599805 8.915537 6.602659 37 1 0 1.593507 4.616949 9.948374 38 1 0 1.182744 5.360143 11.993193 39 1 0 0.549851 6.207027 14.205506 40 1 0 0.632098 10.238548 12.699456 41 1 0 1.267532 9.378793 10.462025 42 1 0 4.684205 8.594206 4.960707 43 1 0 5.018549 6.927899 5.499768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043461 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789773 4.946496 4.242477 0.000000 5 H 2.785882 4.439576 4.574098 0.966353 0.000000 6 N 6.826880 5.653943 5.607055 4.196446 4.772313 7 N 6.504098 5.406176 3.606370 4.006899 4.651471 8 N 5.303314 5.472744 3.704694 2.860170 3.635294 9 N 2.600210 7.603637 4.751535 4.200938 4.248525 10 N 9.343997 14.553735 11.586851 11.713156 11.624732 11 C 7.254937 5.491438 4.846733 4.597256 5.174353 12 C 5.560359 5.615796 4.974266 3.037933 3.743539 13 C 4.270027 5.826953 2.988030 2.349843 3.198103 14 C 3.327670 4.911575 2.857538 1.407194 1.950415 15 C 4.522250 3.618553 2.365142 2.464171 2.521243 16 C 5.018858 2.345450 3.633507 2.789473 2.479145 17 C 6.300827 1.344499 4.095220 4.176008 3.810436 18 C 7.038343 2.371536 3.629860 5.064834 4.817270 19 C 6.697906 3.616276 2.369882 4.881536 4.830534 20 C 5.540383 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800373 2.877276 2.392822 2.688776 22 C 1.770326 6.631976 4.189151 2.863390 2.976874 23 C 1.686710 8.355108 6.609419 4.428839 4.357957 24 C 2.559288 8.494389 6.074201 4.894456 4.864184 25 C 3.990159 9.714696 7.077528 6.353435 6.299856 26 C 4.678320 10.780867 8.432082 7.298179 7.209900 27 C 6.056613 11.954327 9.446303 8.638191 8.542802 28 C 6.761470 12.167624 9.300133 9.129926 9.053252 29 C 6.313116 11.240663 8.095705 8.401743 8.354748 30 C 5.005044 9.988015 6.893932 7.018711 6.987716 31 C 8.185462 13.474513 10.544048 10.554461 10.470599 32 H 8.299336 5.783222 5.418801 5.614545 6.129817 33 H 4.998351 5.999733 5.571272 2.733757 3.436551 34 H 4.727759 2.553131 4.533223 2.445680 1.975048 35 H 8.022216 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092567 2.208852 3.374674 3.653031 37 H 2.419920 9.119181 7.677192 5.200578 5.084316 38 H 4.389064 10.812257 8.817686 7.140877 7.037313 39 H 6.743095 12.805327 10.473007 9.421048 9.308719 40 H 7.148502 11.603023 8.227718 9.034590 9.001410 41 H 4.958647 9.327596 5.952229 6.590138 6.592741 42 H 4.932645 6.229566 2.322683 3.301710 4.062094 43 H 3.922618 6.719987 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010584 6.935826 6.035551 0.000000 10 N 15.565077 14.363221 13.535498 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011402 15.523674 12 C 1.319322 2.206055 1.346414 6.798540 14.321021 13 C 3.592228 2.428781 1.439948 4.680912 12.118229 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303909 2.948104 4.632355 12.042548 16 C 4.463547 3.851721 3.561359 5.553280 12.878078 17 C 5.171863 4.474293 4.550282 6.586850 13.652208 18 C 5.876932 4.697262 5.042641 6.827037 13.624281 19 C 5.854336 4.226516 4.602382 6.121904 12.871649 20 C 5.189083 3.492228 3.579964 5.031802 12.097845 21 C 5.767081 4.600306 3.769000 2.378978 9.926759 22 C 6.742130 5.841304 4.853706 1.340050 8.896628 23 C 8.464710 7.974430 6.819442 2.304578 7.768994 24 C 8.872232 8.023576 7.007085 1.339337 6.856052 25 C 10.294589 9.331480 8.370359 2.436389 5.385378 26 C 11.290494 10.497960 9.456700 3.715766 4.829081 27 C 12.609323 11.719671 10.723698 4.856650 3.506385 28 C 13.016545 11.902435 11.022958 5.057337 2.591653 29 C 12.170102 10.893302 10.112871 4.213150 3.509165 30 C 10.800828 9.571891 8.762052 2.828605 4.830296 31 C 14.420514 13.253686 12.404926 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959280 16.437667 33 H 2.150118 3.232440 2.133300 6.588491 14.014617 34 H 4.277650 4.211280 3.686121 5.762606 13.109372 35 H 6.717972 5.603379 6.057387 7.740392 14.272635 36 H 6.272698 4.752951 4.177880 2.555496 9.723021 37 H 9.182670 8.872566 7.665642 3.341612 7.708173 38 H 11.137327 10.558503 9.431892 4.075380 5.628036 39 H 13.407423 12.625547 11.581710 5.820452 3.487425 40 H 12.668308 11.238229 10.563726 4.851494 3.491760 41 H 10.205724 8.824100 8.119719 2.464681 5.649777 42 H 4.203875 2.493749 2.050607 4.786076 11.992081 43 H 3.978746 3.228538 2.077084 4.578319 11.842971 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769659 2.560709 1.565043 0.000000 16 C 4.338628 3.967126 3.593589 2.566605 1.398186 17 C 4.837180 4.968769 4.736347 3.837539 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064020 5.561362 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832572 5.523017 3.577737 2.567447 3.604796 23 C 8.823935 7.182664 5.640561 4.728963 5.828515 24 C 9.024811 7.610187 5.689052 4.789557 5.745721 25 C 10.388013 9.035292 7.007977 6.158270 7.019680 26 C 11.497053 10.004196 8.128182 7.292208 8.227070 27 C 12.762672 11.326776 9.363265 8.551486 9.422405 28 C 13.026410 11.765652 9.620932 8.834878 9.575756 29 C 12.065295 10.961041 8.701249 7.931406 8.566804 30 C 10.722114 9.590846 7.360341 6.558351 7.236955 31 C 14.399843 13.173547 10.993110 10.229284 10.929364 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483172 3.737011 3.829954 2.795546 2.180507 35 H 6.035773 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665981 37 H 9.650098 7.900612 6.552521 5.674572 6.790135 38 H 11.470695 9.839928 8.172674 7.338898 8.365210 39 H 13.631149 12.112307 10.244817 9.439308 10.353818 40 H 12.455333 11.501179 9.152777 8.425730 8.940020 41 H 10.015949 9.046888 6.723203 5.946544 6.502525 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670941 4.970331 4.256548 2.987649 22 C 4.474625 5.641426 6.060498 5.462007 4.277784 23 C 6.407861 7.592267 8.189999 7.757751 6.643658 24 C 6.517472 7.594291 7.959667 7.360604 6.286521 25 C 7.820776 8.806688 9.051022 8.393186 7.398456 26 C 8.937064 9.957549 10.296034 9.709528 8.708160 27 C 10.161840 11.118440 11.365239 10.735944 9.791816 28 C 10.402960 11.258909 11.334127 10.610911 9.747326 29 C 9.468057 10.261420 10.221460 9.425542 8.602034 30 C 8.144006 8.995798 9.024500 8.245401 7.352393 31 C 11.762123 12.569405 12.582957 11.841187 11.030545 32 H 4.994003 5.232320 5.484341 5.383682 5.082660 33 H 4.294104 5.439469 6.345963 6.230624 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263320 8.452357 9.129297 8.769139 7.671561 38 H 8.978575 10.067124 10.544770 10.047123 9.003642 39 H 11.041034 12.020819 12.328445 11.742705 10.788429 40 H 9.887677 10.583948 10.403010 9.542587 8.809221 41 H 7.483438 8.268525 8.182999 7.328559 6.472433 42 H 4.064221 5.020078 5.104664 4.179105 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024906 4.729669 3.019248 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470387 5.546248 4.968856 3.756113 2.421037 30 C 5.104670 4.162194 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620880 5.694122 4.223440 32 H 6.596907 7.811435 9.860508 10.016238 11.359707 33 H 4.653271 5.286625 6.634085 7.234617 8.680098 34 H 3.870447 4.582422 6.217934 6.558622 7.926478 35 H 6.000604 7.046103 9.119515 8.855533 9.882842 36 H 1.085226 2.090594 4.460837 3.870372 4.926530 37 H 4.839509 3.488187 1.081611 2.236976 2.941647 38 H 6.209230 4.845873 2.713861 2.746346 2.166696 39 H 8.158386 6.875997 5.058447 4.652970 3.404579 40 H 6.950943 6.187929 5.914538 4.624443 3.405366 41 H 4.472446 3.771627 4.066812 2.666870 2.148453 42 H 2.698381 3.901782 6.112919 5.920507 7.114289 43 H 2.777340 3.505470 5.240652 5.412070 6.726013 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500416 13.749539 13.964537 12.959601 11.630846 33 H 9.535343 10.886243 11.441266 10.746809 9.377307 34 H 8.927088 10.207538 10.589845 9.768857 8.424967 35 H 11.122181 12.143752 12.059174 10.931336 9.791073 36 H 6.254355 7.325165 7.312273 6.219066 4.920528 37 H 2.886673 4.220065 5.268317 5.306642 4.317280 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320590 9.469711 9.576154 8.553792 7.267140 43 H 7.738679 8.987921 9.342320 8.528653 7.203500 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859950 4.163398 0.000000 34 H 11.975935 5.211650 3.837771 0.000000 35 H 13.263215 6.136678 7.332020 4.263156 0.000000 36 H 8.629116 6.780611 5.430800 4.509919 5.818790 37 H 6.600098 10.702227 7.246455 6.963595 10.042289 38 H 4.577257 12.504108 9.267390 8.838261 11.399845 39 H 2.671444 14.637274 11.605941 11.018129 13.107293 40 H 2.674208 13.299238 11.374072 10.289242 11.054631 41 H 4.595268 10.878929 8.945076 7.879063 8.937676 42 H 10.898833 4.583464 3.831372 4.534611 6.143607 43 H 10.716417 5.131479 2.763153 4.512170 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611108 2.214125 0.000000 39 H 8.327161 4.662697 2.451957 0.000000 40 H 6.541648 6.332072 4.959926 4.304430 0.000000 41 H 4.109046 4.800548 4.301304 4.958711 2.479728 42 H 2.672823 7.088569 8.495602 10.404702 8.888851 43 H 3.319246 6.071367 7.702975 9.812176 9.057420 41 42 43 41 H 0.000000 42 H 6.523322 0.000000 43 H 6.685881 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168474 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277001208 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000062 0.000036 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2823 1266. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000867 0.000000122 0.000000290 2 9 -0.000001282 -0.000001458 0.000000626 3 9 -0.000001318 -0.000000038 -0.000000530 4 8 0.000000064 -0.000000027 0.000000035 5 1 0.000000074 -0.000000360 0.000000326 6 7 -0.000000924 0.000000244 -0.000000608 7 7 -0.000001216 0.000000264 -0.000000735 8 7 -0.000000777 0.000000345 -0.000000613 9 7 0.000000404 0.000000167 0.000000025 10 7 0.000001734 0.000000443 0.000000350 11 6 -0.000001266 0.000000199 -0.000000698 12 6 -0.000000397 0.000000359 -0.000000422 13 6 -0.000000556 0.000000425 -0.000000547 14 6 -0.000000340 0.000000016 -0.000000159 15 6 -0.000000837 -0.000000427 -0.000000004 16 6 -0.000000812 -0.000000740 0.000000272 17 6 -0.000001250 -0.000001048 0.000000361 18 6 -0.000001684 -0.000001098 0.000000225 19 6 -0.000001743 -0.000000810 -0.000000136 20 6 -0.000001250 -0.000000363 -0.000000213 21 6 -0.000000173 0.000000098 -0.000000212 22 6 0.000000294 0.000000059 0.000000119 23 6 0.000001269 0.000000186 0.000000327 24 6 0.000000913 0.000000178 0.000000285 25 6 0.000001092 0.000000276 0.000000234 26 6 0.000001630 0.000000326 0.000000389 27 6 0.000001774 0.000000368 0.000000454 28 6 0.000001435 0.000000332 0.000000291 29 6 0.000000911 0.000000302 0.000000154 30 6 0.000000757 0.000000192 0.000000093 31 6 0.000001588 0.000000426 0.000000393 32 1 -0.000001680 0.000000141 -0.000000816 33 1 -0.000000079 0.000000360 -0.000000318 34 1 -0.000000531 -0.000000770 0.000000410 35 1 -0.000002008 -0.000001426 0.000000320 36 1 -0.000000481 0.000000110 -0.000000263 37 1 0.000001644 0.000000198 0.000000505 38 1 0.000001901 0.000000344 0.000000534 39 1 0.000002200 0.000000430 0.000000572 40 1 0.000000620 0.000000272 0.000000047 41 1 0.000000336 0.000000182 -0.000000001 42 1 -0.000000770 0.000000520 -0.000000750 43 1 -0.000000135 0.000000680 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002200 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000021 Search for a local minimum. Step number 73 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 73 DE= -2.50D-11 DEPred=-7.85D-12 R= 3.19D+00 Trust test= 3.19D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 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 --- 0.00085 0.00282 0.00416 0.00436 0.00647 Eigenvalues --- 0.01156 0.01517 0.01564 0.01691 0.01800 Eigenvalues --- 0.01819 0.01837 0.01914 0.02048 0.02072 Eigenvalues --- 0.02075 0.02113 0.02138 0.02144 0.02179 Eigenvalues --- 0.02183 0.02195 0.02211 0.02218 0.02300 Eigenvalues --- 0.02369 0.02433 0.02485 0.02506 0.02532 Eigenvalues --- 0.02636 0.03992 0.04326 0.04760 0.05161 Eigenvalues --- 0.05526 0.06344 0.06562 0.07110 0.07317 Eigenvalues --- 0.07679 0.08395 0.09356 0.12000 0.12722 Eigenvalues --- 0.15239 0.15707 0.15820 0.15943 0.15957 Eigenvalues --- 0.15997 0.16006 0.16008 0.16032 0.16156 Eigenvalues --- 0.16229 0.16498 0.18854 0.21020 0.22034 Eigenvalues --- 0.22585 0.22971 0.23025 0.23656 0.23703 Eigenvalues --- 0.23854 0.24279 0.24706 0.24808 0.24953 Eigenvalues --- 0.25051 0.25241 0.25818 0.25930 0.26348 Eigenvalues --- 0.27523 0.28954 0.32213 0.33607 0.34327 Eigenvalues --- 0.34419 0.34845 0.34980 0.35242 0.35339 Eigenvalues --- 0.35368 0.35402 0.35448 0.35576 0.35805 Eigenvalues --- 0.35850 0.35965 0.36197 0.37024 0.40373 Eigenvalues --- 0.40642 0.40959 0.41320 0.42121 0.42490 Eigenvalues --- 0.43252 0.44403 0.44899 0.45636 0.45908 Eigenvalues --- 0.46464 0.46662 0.47051 0.47491 0.48956 Eigenvalues --- 0.49561 0.51303 0.51663 0.52437 0.52466 Eigenvalues --- 0.53620 0.54421 0.55362 0.56522 0.57225 Eigenvalues --- 0.60177 0.66895 1.27029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-9.16467783D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.48264527D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 -0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00001 0.00001 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 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1.02222 D45 0.09492 -0.00000 0.00000 -0.00001 -0.00001 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00001 -0.00001 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22540 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00001 0.00001 -3.11467 D73 -3.06895 -0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00001 -0.00001 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00001 -0.00001 0.00250 D79 -3.08499 -0.00000 0.00000 -0.00007 -0.00007 -3.08507 D80 0.05692 -0.00000 0.00000 -0.00007 -0.00007 0.05684 D81 0.06758 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-0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 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=-1.104715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197596 5.351218 7.723077 2 9 0 -0.351447 7.412370 1.488960 3 9 0 2.969377 10.153669 4.811157 4 8 0 2.744513 5.923782 5.048027 5 1 0 1.798227 5.735779 4.992922 6 7 0 5.145897 6.096537 1.610927 7 7 0 4.904095 8.155179 2.515770 8 7 0 4.750342 7.200315 3.458157 9 7 0 1.890983 7.721231 8.747830 10 7 0 -0.116465 9.160993 15.935327 11 6 0 5.139595 7.442901 1.429930 12 6 0 4.892688 5.983003 2.900736 13 6 0 4.428732 7.546266 4.818428 14 6 0 2.933035 7.315288 5.139483 15 6 0 2.023389 8.094932 4.132478 16 6 0 1.200374 7.391773 3.247527 17 6 0 0.433755 8.101263 2.335459 18 6 0 0.406875 9.497957 2.325295 19 6 0 1.252939 10.178769 3.177281 20 6 0 2.057609 9.486808 4.038907 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215823 7.116935 7.596727 23 6 0 1.756147 5.499254 9.344249 24 6 0 1.640010 6.842446 9.726897 25 6 0 1.265422 7.317471 11.067666 26 6 0 1.061370 6.429073 12.131468 27 6 0 0.705745 6.899092 13.385325 28 6 0 0.549583 8.275701 13.592401 29 6 0 0.753459 9.173309 12.535721 30 6 0 1.108351 8.692880 11.286407 31 6 0 0.182253 8.764380 14.884819 32 1 0 5.319716 7.913524 0.472835 33 1 0 4.804478 5.067724 3.467802 34 1 0 1.182472 6.309103 3.206042 35 1 0 -0.322607 9.997886 1.688769 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593539 4.616946 9.948378 38 1 0 1.182591 5.360132 11.993158 39 1 0 0.549695 6.207021 14.205467 40 1 0 0.632238 10.238562 12.699483 41 1 0 1.267677 9.378802 10.462057 42 1 0 4.684202 8.594226 4.960696 43 1 0 5.018567 6.927924 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785880 4.439573 4.574099 0.966353 0.000000 6 N 6.826884 5.653945 5.607052 4.196444 4.772308 7 N 6.504104 5.406184 3.606369 4.006900 4.651472 8 N 5.303320 5.472747 3.704692 2.860170 3.635292 9 N 2.600210 7.603623 4.751535 4.200939 4.248524 10 N 9.343999 14.553708 11.586845 11.713157 11.624730 11 C 7.254942 5.491445 4.846731 4.597256 5.174352 12 C 5.560364 5.615796 4.974263 3.037931 3.743535 13 C 4.270034 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464172 2.521242 16 C 5.018850 2.345450 3.633508 2.789473 2.479143 17 C 6.300818 1.344499 4.095220 4.176009 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817269 19 C 6.697901 3.616276 2.369882 4.881537 4.830534 20 C 5.540380 4.075424 1.368354 3.766340 3.879130 21 C 2.809129 5.800370 2.877277 2.392823 2.688778 22 C 1.770325 6.631967 4.189152 2.863390 2.976874 23 C 1.686710 8.355090 6.609420 4.428839 4.357954 24 C 2.559289 8.494371 6.074201 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353435 6.299853 26 C 4.678321 10.780812 8.432085 7.298180 7.209885 27 C 6.056615 11.954272 9.446304 8.638191 8.542789 28 C 6.761472 12.167599 9.300130 9.129927 9.053250 29 C 6.313118 11.240670 8.095696 8.401744 8.354757 30 C 5.005045 9.988027 6.893924 7.018712 6.987727 31 C 8.185464 13.474487 10.544043 10.554461 10.470597 32 H 8.299341 5.783231 5.418799 5.614546 6.129816 33 H 4.998357 5.999729 5.571269 2.733753 3.436544 34 H 4.727751 2.553131 4.533223 2.445680 1.975043 35 H 8.022207 2.593386 4.539904 6.106567 5.794905 36 H 3.757855 6.092566 2.208854 3.374674 3.653033 37 H 2.419919 9.119163 7.677192 5.200578 5.084312 38 H 4.389067 10.812176 8.817695 7.140879 7.037288 39 H 6.743097 12.805252 10.473011 9.421049 9.308699 40 H 7.148503 11.603053 8.227705 9.034590 9.001426 41 H 4.958648 9.327641 5.952216 6.590139 6.592764 42 H 4.932651 6.229567 2.322681 3.301710 4.062093 43 H 3.922629 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387383 2.478443 3.777675 11.369095 15 C 4.483509 3.303913 2.948104 4.632349 12.042537 16 C 4.463547 3.851728 3.561361 5.553271 12.878061 17 C 5.171862 4.474300 4.550283 6.586838 13.652185 18 C 5.876930 4.697267 5.042642 6.827026 13.624258 19 C 5.854333 4.226518 4.602381 6.121896 12.871630 20 C 5.189080 3.492229 3.579963 5.031798 12.097833 21 C 5.767081 4.600307 3.769001 2.378978 9.926757 22 C 6.742132 5.841308 4.853709 1.340050 8.896628 23 C 8.464716 7.974436 6.819449 2.304577 7.768997 24 C 8.872237 8.023582 7.007092 1.339337 6.856053 25 C 10.294595 9.331485 8.370366 2.436388 5.385379 26 C 11.290514 10.497981 9.456725 3.715768 4.829081 27 C 12.609341 11.719689 10.723719 4.856651 3.506385 28 C 13.016550 11.902438 11.022963 5.057336 2.591653 29 C 12.170093 10.893291 10.112860 4.213147 3.509165 30 C 10.800819 9.571879 8.762040 2.828601 4.830296 31 C 14.420518 13.253689 12.404931 6.455272 1.161939 32 H 2.151026 2.098744 3.121699 8.959283 16.437667 33 H 2.150117 3.232440 2.133300 6.588495 14.014625 34 H 4.277652 4.211288 3.686124 5.762596 13.109356 35 H 6.717970 5.603384 6.057388 7.740379 14.272606 36 H 6.272696 4.752951 4.177879 2.555496 9.723017 37 H 9.182675 8.872572 7.665649 3.341613 7.708179 38 H 11.137361 10.558540 9.431933 4.075385 5.628035 39 H 13.407450 12.625574 11.581741 5.820454 3.487425 40 H 12.668290 11.238205 10.563704 4.851490 3.491761 41 H 10.205702 8.824072 8.119690 2.464675 5.649777 42 H 4.203875 2.493748 2.050606 4.786081 11.992087 43 H 3.978747 3.228536 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259941 1.547105 0.000000 15 C 4.176080 3.769657 2.560710 1.565043 0.000000 16 C 4.338633 3.967126 3.593590 2.566605 1.398186 17 C 4.837184 4.968768 4.736348 3.837540 2.399219 18 C 5.236751 5.727875 5.118607 4.366370 2.801340 19 C 5.064020 5.561359 4.439492 3.856486 2.418341 20 C 4.525809 4.648630 3.161579 2.587111 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523020 3.577742 2.567447 3.604793 23 C 8.823941 7.182672 5.640570 4.728964 5.828509 24 C 9.024816 7.610193 5.689060 4.789558 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019672 26 C 11.497072 10.004219 8.128210 7.292212 8.227053 27 C 12.762689 11.326797 9.363290 8.551488 9.422388 28 C 13.026414 11.765659 9.620939 8.834877 9.575746 29 C 12.065285 10.961032 8.701237 7.931402 8.566803 30 C 10.722104 9.590836 7.360327 6.558346 7.236957 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275580 4.928658 33 H 3.147490 1.080315 2.847551 3.368733 4.164161 34 H 4.483179 3.737012 3.829956 2.795546 2.180507 35 H 6.035776 6.692343 6.195193 5.450043 3.885440 36 H 5.947798 5.249885 2.898852 2.193792 2.665981 37 H 9.650104 7.900618 6.552528 5.674572 6.790129 38 H 11.470728 9.839967 8.172721 7.338907 8.365188 39 H 13.631175 12.112338 10.244853 9.439313 10.353796 40 H 12.455313 11.501160 9.152752 8.425723 8.940024 41 H 10.015926 9.046863 6.723169 5.946536 6.502537 42 H 3.741556 3.332475 1.087991 2.175829 2.831106 43 H 4.104066 2.768329 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970329 4.256547 2.987649 22 C 4.474618 5.641419 6.060491 5.462003 4.277782 23 C 6.407849 7.592253 8.189986 7.757743 6.643653 24 C 6.517459 7.594276 7.959653 7.360594 6.286516 25 C 7.820762 8.806670 9.051004 8.393173 7.398449 26 C 8.937030 9.957505 10.295991 9.709499 8.708144 27 C 10.161808 11.118396 11.365197 10.735915 9.791800 28 C 10.402945 11.258889 11.334105 10.610895 9.747316 29 C 9.468059 10.261425 10.221464 9.425542 8.602032 30 C 8.144012 8.995808 9.024508 8.245405 7.352393 31 C 11.762107 12.569383 12.582934 11.841170 11.030533 32 H 4.994009 5.232326 5.484345 5.383683 5.082660 33 H 4.294100 5.439465 6.345959 6.230619 5.234478 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891406 2.682007 37 H 7.263308 8.452343 9.129284 8.769130 7.671556 38 H 8.978527 10.067060 10.544710 10.047084 9.003623 39 H 11.040990 12.020760 12.328388 11.742667 10.788409 40 H 9.887692 10.583971 10.403032 9.542598 8.809223 41 H 7.483465 8.268562 8.183035 7.328582 6.472443 42 H 4.064221 5.020078 5.104663 4.179104 2.923249 43 H 4.457163 5.692980 6.160356 5.490159 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222354 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216440 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793529 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596907 7.811437 9.860513 10.016243 11.359711 33 H 4.653269 5.286627 6.634092 7.234623 8.680105 34 H 3.870444 4.582415 6.217922 6.558609 7.926464 35 H 6.000602 7.046096 9.119500 8.855516 9.882822 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845878 2.713861 2.746348 2.166697 39 H 8.158390 6.876000 5.058448 4.652971 3.404579 40 H 6.950935 6.187925 5.914542 4.624443 3.405366 41 H 4.472437 3.771623 4.066815 2.666869 2.148453 42 H 2.698382 3.901786 6.112928 5.920516 7.114298 43 H 2.777341 3.505477 5.240667 5.412084 6.726027 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500433 13.749553 13.964539 12.959591 11.630836 33 H 9.535368 10.886266 11.441274 10.746802 9.377297 34 H 8.927054 10.207506 10.589830 9.768861 8.424974 35 H 11.122129 12.143700 12.059149 10.931341 9.791084 36 H 6.254360 7.325168 7.312270 6.219057 4.920520 37 H 2.886674 4.220068 5.268323 5.306649 4.317287 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320623 9.469740 9.576160 8.553776 7.267122 43 H 7.738722 8.987960 9.342332 8.528638 7.203482 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859958 4.163398 0.000000 34 H 11.975920 5.211658 3.837768 0.000000 35 H 13.263187 6.136682 7.332016 4.263156 0.000000 36 H 8.629112 6.780611 5.430798 4.509918 5.818790 37 H 6.600104 10.702231 7.246462 6.963582 10.042274 38 H 4.577256 12.504138 9.267431 8.838211 11.399772 39 H 2.671444 14.637297 11.605974 11.018085 13.107223 40 H 2.674208 13.299218 11.374054 10.289259 11.054659 41 H 4.595268 10.878907 8.945052 7.879091 8.937720 42 H 10.898839 4.583463 3.831373 4.534612 6.143606 43 H 10.716429 5.131478 2.763156 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611118 2.214120 0.000000 39 H 8.327167 4.662698 2.451956 0.000000 40 H 6.541635 6.332081 4.959925 4.304430 0.000000 41 H 4.109031 4.800555 4.301304 4.958711 2.479727 42 H 2.672821 7.088577 8.495656 10.404743 8.888818 43 H 3.319244 6.071380 7.703046 9.812231 9.057386 41 42 43 41 H 0.000000 42 H 6.523279 0.000000 43 H 6.685834 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278573259 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.33D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1190 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2498 1710. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000886 0.000000165 0.000000322 2 9 -0.000001272 -0.000001450 0.000000604 3 9 -0.000001340 -0.000000095 -0.000000593 4 8 0.000000150 -0.000000032 0.000000050 5 1 0.000000017 -0.000000334 0.000000331 6 7 -0.000000716 0.000000249 -0.000000576 7 7 -0.000001287 0.000000239 -0.000000801 8 7 -0.000000623 0.000000292 -0.000000578 9 7 0.000000453 0.000000108 -0.000000005 10 7 0.000001760 0.000000438 0.000000336 11 6 -0.000001357 0.000000277 -0.000000742 12 6 -0.000000620 0.000000378 -0.000000390 13 6 -0.000000547 0.000000375 -0.000000459 14 6 -0.000000417 0.000000084 -0.000000167 15 6 -0.000000706 -0.000000537 0.000000118 16 6 -0.000000891 -0.000000702 0.000000183 17 6 -0.000001284 -0.000001081 0.000000392 18 6 -0.000001654 -0.000001225 0.000000141 19 6 -0.000001731 -0.000000674 -0.000000089 20 6 -0.000001211 -0.000000295 -0.000000119 21 6 -0.000000194 0.000000014 -0.000000220 22 6 0.000000305 0.000000160 0.000000078 23 6 0.000001208 0.000000193 0.000000297 24 6 0.000000854 0.000000199 0.000000353 25 6 0.000001128 0.000000290 0.000000228 26 6 0.000001654 0.000000353 0.000000357 27 6 0.000001811 0.000000483 0.000000468 28 6 0.000001464 0.000000308 0.000000232 29 6 0.000000857 0.000000251 0.000000215 30 6 0.000000746 0.000000134 0.000000077 31 6 0.000001541 0.000000432 0.000000405 32 1 -0.000001661 0.000000139 -0.000000845 33 1 -0.000000090 0.000000359 -0.000000316 34 1 -0.000000543 -0.000000782 0.000000408 35 1 -0.000002061 -0.000001402 0.000000305 36 1 -0.000000486 0.000000099 -0.000000266 37 1 0.000001651 0.000000191 0.000000535 38 1 0.000001947 0.000000316 0.000000498 39 1 0.000002215 0.000000428 0.000000586 40 1 0.000000601 0.000000260 0.000000044 41 1 0.000000315 0.000000186 -0.000000028 42 1 -0.000000749 0.000000542 -0.000000749 43 1 -0.000000125 0.000000667 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002215 RMS 0.000000776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000034 Search for a local minimum. Step number 74 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 74 DE= 2.64D-11 DEPred=-1.10D-11 R=-2.39D+00 Trust test=-2.39D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00275 0.00434 0.00444 0.00660 Eigenvalues --- 0.01156 0.01516 0.01561 0.01689 0.01797 Eigenvalues --- 0.01829 0.01839 0.01942 0.02052 0.02072 Eigenvalues --- 0.02075 0.02107 0.02138 0.02144 0.02178 Eigenvalues --- 0.02184 0.02193 0.02211 0.02218 0.02300 Eigenvalues --- 0.02356 0.02431 0.02483 0.02505 0.02533 Eigenvalues --- 0.02650 0.04009 0.04330 0.04761 0.05162 Eigenvalues --- 0.05524 0.06360 0.06572 0.07060 0.07323 Eigenvalues --- 0.07678 0.08393 0.09375 0.11950 0.12707 Eigenvalues --- 0.15195 0.15720 0.15822 0.15946 0.15959 Eigenvalues --- 0.15995 0.16006 0.16008 0.16037 0.16165 Eigenvalues --- 0.16244 0.16511 0.18834 0.21058 0.22032 Eigenvalues --- 0.22584 0.22947 0.23027 0.23670 0.23735 Eigenvalues --- 0.23854 0.24291 0.24714 0.24817 0.24978 Eigenvalues --- 0.25058 0.25237 0.25815 0.25932 0.26334 Eigenvalues --- 0.27549 0.28973 0.32215 0.33620 0.34342 Eigenvalues --- 0.34423 0.34862 0.34979 0.35245 0.35341 Eigenvalues --- 0.35369 0.35401 0.35449 0.35576 0.35819 Eigenvalues --- 0.35854 0.35965 0.36309 0.37104 0.40391 Eigenvalues --- 0.40682 0.41052 0.41329 0.42138 0.42490 Eigenvalues --- 0.43257 0.44408 0.44987 0.45632 0.46003 Eigenvalues --- 0.46478 0.46661 0.47049 0.47474 0.49009 Eigenvalues --- 0.49565 0.51360 0.51689 0.52448 0.52622 Eigenvalues --- 0.53663 0.54360 0.55375 0.56444 0.57158 Eigenvalues --- 0.60184 0.66988 1.27020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.70194679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45838 0.54162 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 0.00000 3.34543 R2 3.18742 -0.00000 -0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 -0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 -0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 -0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 0.00000 2.53233 R14 2.53098 0.00000 -0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 -0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 -0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 -0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 -0.00000 0.00000 0.00000 2.58326 R31 2.61416 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 1.78530 A5 1.91596 -0.00000 -0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 -0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 -0.00000 0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 -0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 -0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 -0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 -0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 -0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 -0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 -0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 -0.00000 -0.00000 -0.00000 1.95295 A23 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3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 -0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 -0.00000 -0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 -0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 -0.00000 -0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 -0.00000 -0.00000 -0.00000 -0.04451 D71 0.08478 0.00000 -0.00000 0.00000 -0.00000 0.08477 D72 -3.11467 -0.00000 -0.00000 0.00000 -0.00000 -3.11467 D73 -3.06895 0.00000 -0.00000 0.00000 0.00000 -3.06895 D74 0.01479 0.00000 -0.00000 0.00000 -0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D76 3.13654 0.00000 -0.00000 -0.00000 -0.00000 3.13654 D77 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-0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D97 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 -0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.211771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197582 5.351219 7.723074 2 9 0 -0.351442 7.412391 1.488951 3 9 0 2.969389 10.153668 4.811159 4 8 0 2.744500 5.923782 5.048024 5 1 0 1.798214 5.735785 4.992919 6 7 0 5.145897 6.096525 1.610932 7 7 0 4.904097 8.155168 2.515774 8 7 0 4.750341 7.200304 3.458161 9 7 0 1.890979 7.721232 8.747829 10 7 0 -0.116459 9.160989 15.935330 11 6 0 5.139598 7.442890 1.429934 12 6 0 4.892685 5.982992 2.900740 13 6 0 4.428729 7.546257 4.818431 14 6 0 2.933031 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132476 16 6 0 1.200374 7.391784 3.247522 17 6 0 0.433761 8.101279 2.335454 18 6 0 0.406888 9.497973 2.325292 19 6 0 1.252953 10.178780 3.177281 20 6 0 2.057618 9.486813 4.038907 21 6 0 2.582350 7.838042 6.474528 22 6 0 2.215816 7.116936 7.596725 23 6 0 1.756136 5.499255 9.344247 24 6 0 1.640006 6.842447 9.726896 25 6 0 1.265420 7.317472 11.067666 26 6 0 1.061414 6.429076 12.131478 27 6 0 0.705792 6.899093 13.385337 28 6 0 0.549585 8.275699 13.592402 29 6 0 0.753416 9.173305 12.535712 30 6 0 1.108307 8.692877 11.286397 31 6 0 0.182258 8.764377 14.884821 32 1 0 5.319722 7.913512 0.472839 33 1 0 4.804472 5.067713 3.467806 34 1 0 1.182467 6.309113 3.206035 35 1 0 -0.322591 9.997906 1.688766 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593522 4.616947 9.948375 38 1 0 1.182673 5.360138 11.993177 39 1 0 0.549778 6.207025 14.205487 40 1 0 0.632161 10.238555 12.699467 41 1 0 1.267598 9.378797 10.462039 42 1 0 4.684206 8.594215 4.960701 43 1 0 5.018559 6.927909 5.499762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043454 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439575 4.574098 0.966353 0.000000 6 N 6.826882 5.653947 5.607054 4.196445 4.772311 7 N 6.504101 5.406180 3.606368 4.006898 4.651470 8 N 5.303317 5.472747 3.704693 2.860170 3.635293 9 N 2.600210 7.603628 4.751535 4.200939 4.248524 10 N 9.343998 14.553718 11.586848 11.713157 11.624730 11 C 7.254940 5.491442 4.846731 4.597255 5.174352 12 C 5.560362 5.615800 4.974265 3.037933 3.743538 13 C 4.270030 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018853 2.345450 3.633507 2.789473 2.479144 17 C 6.300821 1.344499 4.095220 4.176008 3.810435 18 C 7.038338 2.371536 3.629860 5.064834 4.817269 19 C 6.697903 3.616276 2.369882 4.881536 4.830533 20 C 5.540381 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800371 2.877276 2.392823 2.688777 22 C 1.770325 6.631970 4.189152 2.863390 2.976873 23 C 1.686710 8.355097 6.609419 4.428839 4.357955 24 C 2.559289 8.494378 6.074201 4.894456 4.864182 25 C 3.990160 9.714682 7.077528 6.353436 6.299853 26 C 4.678320 10.780838 8.432083 7.298180 7.209892 27 C 6.056614 11.954298 9.446304 8.638192 8.542795 28 C 6.761471 12.167608 9.300132 9.129927 9.053250 29 C 6.313117 11.240662 8.095701 8.401743 8.354752 30 C 5.005045 9.988016 6.893928 7.018712 6.987720 31 C 8.185463 13.474497 10.544046 10.554461 10.470597 32 H 8.299338 5.783226 5.418799 5.614545 6.129816 33 H 4.998355 5.999736 5.571271 2.733757 3.436550 34 H 4.727754 2.553131 4.533223 2.445680 1.975046 35 H 8.022209 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419920 9.119170 7.677192 5.200578 5.084313 38 H 4.389066 10.812216 8.817690 7.140878 7.037301 39 H 6.743096 12.805289 10.473009 9.421049 9.308709 40 H 7.148502 11.603032 8.227712 9.034590 9.001416 41 H 4.958647 9.327612 5.952223 6.590138 6.592750 42 H 4.932648 6.229567 2.322682 3.301710 4.062094 43 H 3.922623 6.719989 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035554 0.000000 10 N 15.565080 14.363223 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798542 14.321025 13 C 3.592228 2.428781 1.439948 4.680915 12.118232 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483512 3.303910 2.948105 4.632351 12.042541 16 C 4.463549 3.851724 3.561361 5.553274 12.878067 17 C 5.171866 4.474296 4.550284 6.586842 13.652193 18 C 5.876935 4.697265 5.042644 6.827029 13.624265 19 C 5.854337 4.226517 4.602383 6.121897 12.871636 20 C 5.189083 3.492228 3.579964 5.031799 12.097837 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841306 4.853708 1.340050 8.896628 23 C 8.464714 7.974433 6.819446 2.304577 7.768995 24 C 8.872235 8.023579 7.007089 1.339337 6.856053 25 C 10.294593 9.331483 8.370363 2.436388 5.385378 26 C 11.290504 10.497970 9.456712 3.715767 4.829081 27 C 12.609333 11.719680 10.723709 4.856651 3.506385 28 C 13.016548 11.902437 11.022961 5.057337 2.591653 29 C 12.170098 10.893297 10.112867 4.213149 3.509165 30 C 10.800825 9.571886 8.762047 2.828603 4.830296 31 C 14.420516 13.253688 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762600 13.109362 35 H 6.717976 5.603383 6.057390 7.740382 14.272614 36 H 6.272697 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872569 7.665646 3.341613 7.708176 38 H 11.137343 10.558521 9.431912 4.075382 5.628036 39 H 13.407436 12.625560 11.581725 5.820453 3.487425 40 H 12.668301 11.238218 10.563717 4.851492 3.491760 41 H 10.205714 8.824087 8.119706 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786079 11.992085 43 H 3.978746 3.228538 2.077084 4.578324 11.842978 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967129 3.593590 2.566605 1.398186 17 C 4.837183 4.968772 4.736348 3.837539 2.399219 18 C 5.236752 5.727880 5.118608 4.366369 2.801340 19 C 5.064022 5.561363 4.439494 3.856486 2.418341 20 C 4.525810 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577740 2.567447 3.604794 23 C 8.823938 7.182669 5.640566 4.728964 5.828511 24 C 9.024814 7.610191 5.689056 4.789557 5.745716 25 C 10.388015 9.035296 7.007982 6.158270 7.019675 26 C 11.497062 10.004207 8.128196 7.292210 8.227061 27 C 12.762680 11.326787 9.363277 8.551487 9.422396 28 C 13.026412 11.765656 9.620937 8.834877 9.575750 29 C 12.065291 10.961038 8.701244 7.931404 8.566802 30 C 10.722110 9.590842 7.360335 6.558349 7.236954 31 C 14.399845 13.173551 10.993114 10.229284 10.929357 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483175 3.737015 3.829955 2.795546 2.180507 35 H 6.035777 6.692348 6.195194 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552525 5.674573 6.790131 38 H 11.470710 9.839947 8.172697 7.338902 8.365198 39 H 13.631162 12.112322 10.244835 9.439311 10.353806 40 H 12.455324 11.501171 9.152766 8.425726 8.940020 41 H 10.015939 9.046877 6.723188 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474621 5.641421 6.060492 5.462003 4.277782 23 C 6.407853 7.592258 8.189990 7.757745 6.643654 24 C 6.517464 7.594282 7.959657 7.360597 6.286517 25 C 7.820768 8.806676 9.051009 8.393177 7.398451 26 C 8.937046 9.957525 10.296010 9.709511 8.708151 27 C 10.161823 11.118416 11.365215 10.735927 9.791807 28 C 10.402950 11.258896 11.334112 10.610900 9.747319 29 C 9.468055 10.261418 10.221457 9.425537 8.602031 30 C 8.144006 8.995799 9.024499 8.245398 7.352390 31 C 11.762113 12.569391 12.582941 11.841175 11.030537 32 H 4.994006 5.232323 5.484344 5.383684 5.082661 33 H 4.294106 5.439472 6.345966 6.230625 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891404 2.682006 37 H 7.263313 8.452348 9.129288 8.769132 7.671558 38 H 8.978551 10.067092 10.544739 10.047102 9.003632 39 H 11.041011 12.020789 12.328414 11.742684 10.788418 40 H 9.887681 10.583954 10.403015 9.542588 8.809219 41 H 7.483448 8.268538 8.183011 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457162 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359709 33 H 4.653271 5.286628 6.634089 7.234621 8.680103 34 H 3.870445 4.582417 6.217927 6.558614 7.926469 35 H 6.000601 7.046097 9.119504 8.855521 9.882827 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472442 3.771625 4.066814 2.666870 2.148453 42 H 2.698382 3.901785 6.112924 5.920512 7.114294 43 H 2.777341 3.505475 5.240660 5.412078 6.726021 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500424 13.749546 13.964538 12.959597 11.630842 33 H 9.535356 10.886255 11.441271 10.746807 9.377304 34 H 8.927070 10.207521 10.589836 9.768857 8.424968 35 H 11.122151 12.143722 12.059156 10.931331 9.791072 36 H 6.254357 7.325166 7.312272 6.219062 4.920524 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320606 9.469725 9.576158 8.553785 7.267133 43 H 7.738700 8.987940 9.342327 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975926 5.211653 3.837775 0.000000 35 H 13.263195 6.136683 7.332023 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600101 10.702229 7.246459 6.963587 10.042278 38 H 4.577257 12.504122 9.267410 8.838236 11.399806 39 H 2.671444 14.637285 11.605958 11.018107 13.107254 40 H 2.674208 13.299229 11.374065 10.289247 11.054636 41 H 4.595268 10.878919 8.945066 7.879073 8.937690 42 H 10.898837 4.583465 3.831372 4.534613 6.143608 43 H 10.716424 5.131479 2.763152 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541642 6.332076 4.959925 4.304430 0.000000 41 H 4.109039 4.800551 4.301304 4.958711 2.479728 42 H 2.672823 7.088574 8.495628 10.404722 8.888837 43 H 3.319246 6.071374 7.703009 9.812203 9.057406 41 42 43 41 H 0.000000 42 H 6.523303 0.000000 43 H 6.685861 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168471 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277993517 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1711 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2670 591. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000881 0.000000114 0.000000275 2 9 -0.000001276 -0.000001450 0.000000637 3 9 -0.000001273 -0.000000003 -0.000000505 4 8 0.000000057 -0.000000053 0.000000073 5 1 0.000000084 -0.000000357 0.000000322 6 7 -0.000000842 0.000000247 -0.000000555 7 7 -0.000001248 0.000000262 -0.000000734 8 7 -0.000000726 0.000000371 -0.000000587 9 7 0.000000410 0.000000166 0.000000043 10 7 0.000001736 0.000000445 0.000000354 11 6 -0.000001301 0.000000205 -0.000000708 12 6 -0.000000497 0.000000329 -0.000000461 13 6 -0.000000499 0.000000424 -0.000000559 14 6 -0.000000354 0.000000025 -0.000000173 15 6 -0.000000845 -0.000000415 -0.000000042 16 6 -0.000000823 -0.000000746 0.000000276 17 6 -0.000001266 -0.000001071 0.000000369 18 6 -0.000001699 -0.000001113 0.000000195 19 6 -0.000001728 -0.000000766 -0.000000134 20 6 -0.000001297 -0.000000419 -0.000000218 21 6 -0.000000177 0.000000075 -0.000000142 22 6 0.000000307 0.000000091 0.000000058 23 6 0.000001233 0.000000169 0.000000360 24 6 0.000000919 0.000000191 0.000000217 25 6 0.000001100 0.000000258 0.000000257 26 6 0.000001623 0.000000317 0.000000433 27 6 0.000001788 0.000000394 0.000000447 28 6 0.000001426 0.000000351 0.000000324 29 6 0.000000901 0.000000272 0.000000163 30 6 0.000000743 0.000000246 0.000000118 31 6 0.000001602 0.000000398 0.000000317 32 1 -0.000001676 0.000000146 -0.000000814 33 1 -0.000000078 0.000000361 -0.000000326 34 1 -0.000000520 -0.000000761 0.000000400 35 1 -0.000002002 -0.000001420 0.000000313 36 1 -0.000000479 0.000000096 -0.000000271 37 1 0.000001647 0.000000207 0.000000519 38 1 0.000001919 0.000000339 0.000000517 39 1 0.000002204 0.000000432 0.000000564 40 1 0.000000618 0.000000266 0.000000040 41 1 0.000000332 0.000000176 -0.000000008 42 1 -0.000000783 0.000000516 -0.000000743 43 1 -0.000000140 0.000000685 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 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 75 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 75 DE= -1.82D-11 DEPred=-1.21D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 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 --- 0.00079 0.00275 0.00422 0.00436 0.00646 Eigenvalues --- 0.01154 0.01517 0.01565 0.01692 0.01800 Eigenvalues --- 0.01826 0.01836 0.01912 0.02048 0.02072 Eigenvalues --- 0.02075 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02195 0.02211 0.02218 0.02302 Eigenvalues --- 0.02372 0.02435 0.02486 0.02505 0.02533 Eigenvalues --- 0.02639 0.03991 0.04321 0.04761 0.05160 Eigenvalues --- 0.05524 0.06345 0.06564 0.07109 0.07319 Eigenvalues --- 0.07677 0.08397 0.09362 0.12018 0.12719 Eigenvalues --- 0.15241 0.15714 0.15815 0.15946 0.15958 Eigenvalues --- 0.15997 0.16006 0.16008 0.16034 0.16159 Eigenvalues --- 0.16235 0.16506 0.18871 0.21010 0.22035 Eigenvalues --- 0.22583 0.22974 0.23031 0.23668 0.23724 Eigenvalues --- 0.23846 0.24287 0.24711 0.24810 0.24955 Eigenvalues --- 0.25052 0.25246 0.25819 0.25935 0.26349 Eigenvalues --- 0.27532 0.28963 0.32251 0.33630 0.34334 Eigenvalues --- 0.34433 0.34845 0.34981 0.35242 0.35340 Eigenvalues --- 0.35368 0.35401 0.35449 0.35576 0.35805 Eigenvalues --- 0.35851 0.35965 0.36225 0.37033 0.40375 Eigenvalues --- 0.40661 0.40914 0.41324 0.42115 0.42489 Eigenvalues --- 0.43254 0.44424 0.44924 0.45636 0.45947 Eigenvalues --- 0.46457 0.46663 0.47056 0.47508 0.48983 Eigenvalues --- 0.49560 0.51340 0.51653 0.52449 0.52475 Eigenvalues --- 0.53643 0.54421 0.55367 0.56497 0.57241 Eigenvalues --- 0.60197 0.66987 1.27025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.49753297D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.92238932D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76747 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 0.00000 0.00000 0.00000 0.00000 1.29820 D8 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-3.13978 D63 -3.10815 -0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11467 -0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 -0.00000 0.00000 -0.00000 -0.00000 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00003 -0.00003 -3.08506 D80 0.05688 -0.00000 0.00000 -0.00003 -0.00003 0.05685 D81 0.06755 -0.00000 0.00000 -0.00004 -0.00004 0.06751 D82 -3.07373 -0.00000 0.00000 -0.00004 -0.00004 -3.07376 D83 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00414 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.156619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197594 5.351218 7.723076 2 9 0 -0.351448 7.412373 1.488960 3 9 0 2.969380 10.153668 4.811157 4 8 0 2.744512 5.923781 5.048026 5 1 0 1.798226 5.735780 4.992922 6 7 0 5.145898 6.096535 1.610928 7 7 0 4.904094 8.155177 2.515770 8 7 0 4.750342 7.200313 3.458158 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116464 9.160993 15.935327 11 6 0 5.139595 7.442900 1.429930 12 6 0 4.892690 5.983001 2.900736 13 6 0 4.428732 7.546264 4.818428 14 6 0 2.933035 7.315287 5.139483 15 6 0 2.023390 8.094932 4.132478 16 6 0 1.200374 7.391775 3.247527 17 6 0 0.433755 8.101265 2.335460 18 6 0 0.406876 9.497959 2.325297 19 6 0 1.252941 10.178771 3.177283 20 6 0 2.057611 9.486809 4.038907 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215822 7.116935 7.596727 23 6 0 1.756144 5.499254 9.344249 24 6 0 1.640009 6.842446 9.726897 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061376 6.429073 12.131469 27 6 0 0.705752 6.899092 13.385327 28 6 0 0.549583 8.275701 13.592400 29 6 0 0.753453 9.173308 12.535720 30 6 0 1.108344 8.692879 11.286405 31 6 0 0.182254 8.764379 14.884819 32 1 0 5.319716 7.913523 0.472835 33 1 0 4.804480 5.067722 3.467802 34 1 0 1.182471 6.309104 3.206041 35 1 0 -0.322607 9.997889 1.688772 36 1 0 2.599811 8.915536 6.602660 37 1 0 1.593535 4.616946 9.948377 38 1 0 1.182602 5.360133 11.993161 39 1 0 0.549707 6.207022 14.205470 40 1 0 0.632226 10.238561 12.699481 41 1 0 1.267666 9.378801 10.462054 42 1 0 4.684203 8.594224 4.960697 43 1 0 5.018566 6.927921 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043449 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439573 4.574099 0.966353 0.000000 6 N 6.826885 5.653947 5.607052 4.196445 4.772309 7 N 6.504104 5.406183 3.606367 4.006900 4.651471 8 N 5.303320 5.472748 3.704692 2.860170 3.635292 9 N 2.600210 7.603623 4.751535 4.200939 4.248524 10 N 9.343998 14.553708 11.586846 11.713157 11.624730 11 C 7.254942 5.491445 4.846730 4.597256 5.174351 12 C 5.560365 5.615798 4.974263 3.037932 3.743536 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018850 2.345450 3.633508 2.789473 2.479143 17 C 6.300817 1.344499 4.095220 4.176009 3.810434 18 C 7.038335 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881537 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392823 2.688777 22 C 1.770325 6.631966 4.189152 2.863390 2.976874 23 C 1.686710 8.355090 6.609420 4.428840 4.357954 24 C 2.559289 8.494370 6.074201 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353436 6.299853 26 C 4.678321 10.780814 8.432085 7.298180 7.209886 27 C 6.056615 11.954274 9.446304 8.638192 8.542790 28 C 6.761472 12.167599 9.300130 9.129927 9.053250 29 C 6.313117 11.240667 8.095697 8.401744 8.354757 30 C 5.005045 9.988024 6.893925 7.018712 6.987726 31 C 8.185464 13.474487 10.544044 10.554461 10.470597 32 H 8.299341 5.783231 5.418798 5.614546 6.129816 33 H 4.998358 5.999733 5.571269 2.733755 3.436547 34 H 4.727751 2.553131 4.533223 2.445680 1.975044 35 H 8.022206 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208854 3.374674 3.653033 37 H 2.419919 9.119162 7.677192 5.200578 5.084312 38 H 4.389067 10.812180 8.817694 7.140879 7.037290 39 H 6.743097 12.805256 10.473010 9.421049 9.308701 40 H 7.148503 11.603048 8.227706 9.034591 9.001424 41 H 4.958648 9.327635 5.952217 6.590139 6.592762 42 H 4.932651 6.229568 2.322681 3.301710 4.062094 43 H 3.922628 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523676 12 C 1.319322 2.206055 1.346414 6.798544 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387382 2.478443 3.777675 11.369095 15 C 4.483511 3.303912 2.948105 4.632349 12.042537 16 C 4.463549 3.851727 3.561362 5.553270 12.878061 17 C 5.171865 4.474299 4.550285 6.586837 13.652185 18 C 5.876933 4.697267 5.042643 6.827025 13.624256 19 C 5.854335 4.226518 4.602382 6.121895 12.871629 20 C 5.189081 3.492228 3.579963 5.031797 12.097833 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742133 5.841307 4.853710 1.340050 8.896628 23 C 8.464717 7.974436 6.819449 2.304577 7.768996 24 C 8.872238 8.023582 7.007092 1.339337 6.856053 25 C 10.294595 9.331485 8.370365 2.436388 5.385378 26 C 11.290513 10.497980 9.456723 3.715768 4.829081 27 C 12.609341 11.719688 10.723718 4.856651 3.506385 28 C 13.016550 11.902438 11.022963 5.057337 2.591653 29 C 12.170094 10.893292 10.112862 4.213147 3.509165 30 C 10.800820 9.571880 8.762041 2.828602 4.830296 31 C 14.420518 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437667 33 H 2.150118 3.232440 2.133300 6.588495 14.014626 34 H 4.277654 4.211287 3.686125 5.762596 13.109356 35 H 6.717973 5.603384 6.057389 7.740377 14.272604 36 H 6.272697 4.752950 4.177879 2.555496 9.723018 37 H 9.182676 8.872572 7.665649 3.341613 7.708179 38 H 11.137359 10.558537 9.431930 4.075384 5.628035 39 H 13.407448 12.625572 11.581739 5.820454 3.487425 40 H 12.668292 11.238207 10.563706 4.851490 3.491761 41 H 10.205704 8.824074 8.119693 2.464676 5.649777 42 H 4.203875 2.493749 2.050606 4.786081 11.992086 43 H 3.978747 3.228537 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769658 2.560710 1.565043 0.000000 16 C 4.338633 3.967128 3.593590 2.566605 1.398186 17 C 4.837185 4.968770 4.736349 3.837540 2.399219 18 C 5.236753 5.727878 5.118607 4.366369 2.801340 19 C 5.064021 5.561361 4.439493 3.856486 2.418341 20 C 4.525810 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523020 3.577742 2.567447 3.604792 23 C 8.823941 7.182672 5.640570 4.728964 5.828509 24 C 9.024816 7.610194 5.689060 4.789558 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019672 26 C 11.497071 10.004218 8.128208 7.292212 8.227053 27 C 12.762688 11.326796 9.363288 8.551488 9.422389 28 C 13.026413 11.765659 9.620939 8.834877 9.575746 29 C 12.065286 10.961033 8.701238 7.931402 8.566803 30 C 10.722105 9.590837 7.360328 6.558347 7.236955 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275579 4.928658 33 H 3.147490 1.080315 2.847551 3.368734 4.164163 34 H 4.483179 3.737014 3.829956 2.795546 2.180507 35 H 6.035778 6.692346 6.195194 5.450042 3.885440 36 H 5.947797 5.249886 2.898852 2.193792 2.665980 37 H 9.650104 7.900619 6.552528 5.674573 6.790129 38 H 11.470725 9.839964 8.172718 7.338906 8.365188 39 H 13.631173 12.112336 10.244850 9.439313 10.353797 40 H 12.455314 11.501162 9.152754 8.425723 8.940023 41 H 10.015927 9.046866 6.723172 5.946537 6.502535 42 H 3.741556 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768328 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474618 5.641418 6.060490 5.462002 4.277781 23 C 6.407849 7.592252 8.189985 7.757742 6.643652 24 C 6.517459 7.594275 7.959652 7.360593 6.286515 25 C 7.820762 8.806669 9.051003 8.393172 7.398448 26 C 8.937031 9.957506 10.295991 9.709499 8.708144 27 C 10.161809 11.118398 11.365197 10.735915 9.791800 28 C 10.402944 11.258888 11.334104 10.610894 9.747316 29 C 9.468058 10.261422 10.221460 9.425539 8.602031 30 C 8.144010 8.995805 9.024504 8.245402 7.352391 31 C 11.762107 12.569383 12.582932 11.841168 11.030533 32 H 4.994008 5.232326 5.484346 5.383684 5.082660 33 H 4.294103 5.439468 6.345962 6.230622 5.234480 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891404 2.682007 37 H 7.263308 8.452342 9.129283 8.769129 7.671556 38 H 8.978529 10.067063 10.544712 10.047085 9.003623 39 H 11.040992 12.020763 12.328389 11.742667 10.788409 40 H 9.887690 10.583967 10.403027 9.542595 8.809221 41 H 7.483461 8.268557 8.183029 7.328578 6.472441 42 H 4.064222 5.020079 5.104665 4.179105 2.923251 43 H 4.457163 5.692980 6.160357 5.490160 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596907 7.811437 9.860513 10.016243 11.359711 33 H 4.653270 5.286628 6.634093 7.234624 8.680106 34 H 3.870444 4.582415 6.217922 6.558609 7.926464 35 H 6.000600 7.046094 9.119498 8.855514 9.882819 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845877 2.713861 2.746347 2.166696 39 H 8.158390 6.875999 5.058448 4.652971 3.404579 40 H 6.950936 6.187925 5.914541 4.624443 3.405366 41 H 4.472438 3.771623 4.066815 2.666870 2.148453 42 H 2.698382 3.901786 6.112928 5.920515 7.114298 43 H 2.777342 3.505477 5.240666 5.412084 6.726027 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500432 13.749552 13.964539 12.959592 11.630837 33 H 9.535367 10.886266 11.441275 10.746804 9.377299 34 H 8.927055 10.207507 10.589830 9.768860 8.424973 35 H 11.122129 12.143700 12.059146 10.931336 9.791079 36 H 6.254359 7.325167 7.312270 6.219058 4.920520 37 H 2.886674 4.220067 5.268323 5.306648 4.317286 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320620 9.469737 9.576160 8.553777 7.267123 43 H 7.738720 8.987957 9.342332 8.528640 7.203485 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859958 4.163398 0.000000 34 H 11.975920 5.211657 3.837772 0.000000 35 H 13.263185 6.136684 7.332019 4.263156 0.000000 36 H 8.629113 6.780610 5.430799 4.509918 5.818789 37 H 6.600104 10.702231 7.246463 6.963582 10.042272 38 H 4.577256 12.504136 9.267429 8.838213 11.399774 39 H 2.671444 14.637295 11.605973 11.018087 13.107224 40 H 2.674208 13.299219 11.374056 10.289256 11.054652 41 H 4.595268 10.878908 8.945055 7.879087 8.937712 42 H 10.898839 4.583464 3.831373 4.534613 6.143608 43 H 10.716429 5.131479 2.763154 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611117 2.214121 0.000000 39 H 8.327166 4.662698 2.451956 0.000000 40 H 6.541636 6.332080 4.959925 4.304430 0.000000 41 H 4.109032 4.800554 4.301304 4.958711 2.479728 42 H 2.672822 7.088577 8.495651 10.404740 8.888820 43 H 3.319245 6.071379 7.703041 9.812227 9.057390 41 42 43 41 H 0.000000 42 H 6.523282 0.000000 43 H 6.685839 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278671431 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.33D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2302 2124. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3315 3200. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000887 0.000000142 0.000000280 2 9 -0.000001274 -0.000001446 0.000000625 3 9 -0.000001328 -0.000000061 -0.000000568 4 8 0.000000104 -0.000000036 0.000000061 5 1 0.000000050 -0.000000344 0.000000326 6 7 -0.000000778 0.000000240 -0.000000539 7 7 -0.000001266 0.000000274 -0.000000768 8 7 -0.000000678 0.000000318 -0.000000584 9 7 0.000000426 0.000000120 0.000000041 10 7 0.000001745 0.000000444 0.000000351 11 6 -0.000001333 0.000000239 -0.000000729 12 6 -0.000000558 0.000000338 -0.000000435 13 6 -0.000000511 0.000000406 -0.000000508 14 6 -0.000000380 0.000000011 -0.000000142 15 6 -0.000000771 -0.000000428 0.000000037 16 6 -0.000000876 -0.000000750 0.000000217 17 6 -0.000001287 -0.000001113 0.000000372 18 6 -0.000001682 -0.000001163 0.000000159 19 6 -0.000001698 -0.000000710 -0.000000081 20 6 -0.000001237 -0.000000332 -0.000000157 21 6 -0.000000191 0.000000048 -0.000000159 22 6 0.000000313 0.000000128 0.000000043 23 6 0.000001217 0.000000192 0.000000349 24 6 0.000000892 0.000000209 0.000000272 25 6 0.000001115 0.000000265 0.000000240 26 6 0.000001641 0.000000343 0.000000393 27 6 0.000001810 0.000000416 0.000000443 28 6 0.000001445 0.000000340 0.000000270 29 6 0.000000879 0.000000261 0.000000167 30 6 0.000000737 0.000000188 0.000000106 31 6 0.000001569 0.000000419 0.000000375 32 1 -0.000001669 0.000000144 -0.000000829 33 1 -0.000000082 0.000000367 -0.000000330 34 1 -0.000000527 -0.000000778 0.000000399 35 1 -0.000002039 -0.000001401 0.000000298 36 1 -0.000000481 0.000000092 -0.000000272 37 1 0.000001647 0.000000205 0.000000524 38 1 0.000001937 0.000000332 0.000000510 39 1 0.000002212 0.000000427 0.000000582 40 1 0.000000606 0.000000265 0.000000043 41 1 0.000000320 0.000000180 -0.000000017 42 1 -0.000000771 0.000000532 -0.000000746 43 1 -0.000000137 0.000000678 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000018 Search for a local minimum. Step number 76 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 76 DE= 1.55D-11 DEPred=-2.16D-12 R=-7.17D+00 Trust test=-7.17D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00278 0.00433 0.00440 0.00655 Eigenvalues --- 0.01156 0.01517 0.01564 0.01690 0.01799 Eigenvalues --- 0.01835 0.01840 0.01935 0.02051 0.02072 Eigenvalues --- 0.02075 0.02108 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02194 0.02211 0.02218 0.02303 Eigenvalues --- 0.02364 0.02431 0.02483 0.02506 0.02533 Eigenvalues --- 0.02651 0.04003 0.04330 0.04761 0.05162 Eigenvalues --- 0.05525 0.06356 0.06570 0.07060 0.07319 Eigenvalues --- 0.07678 0.08394 0.09372 0.11975 0.12713 Eigenvalues --- 0.15213 0.15718 0.15820 0.15946 0.15959 Eigenvalues --- 0.15995 0.16006 0.16008 0.16037 0.16164 Eigenvalues --- 0.16241 0.16503 0.18825 0.21063 0.22032 Eigenvalues --- 0.22583 0.22951 0.23028 0.23670 0.23727 Eigenvalues --- 0.23855 0.24287 0.24717 0.24818 0.24973 Eigenvalues --- 0.25056 0.25239 0.25819 0.25938 0.26341 Eigenvalues --- 0.27541 0.28974 0.32216 0.33624 0.34343 Eigenvalues --- 0.34417 0.34856 0.34980 0.35244 0.35342 Eigenvalues --- 0.35369 0.35403 0.35450 0.35577 0.35817 Eigenvalues --- 0.35854 0.35964 0.36286 0.37077 0.40404 Eigenvalues --- 0.40675 0.41027 0.41340 0.42126 0.42490 Eigenvalues --- 0.43250 0.44423 0.44982 0.45633 0.45995 Eigenvalues --- 0.46490 0.46663 0.47059 0.47484 0.49005 Eigenvalues --- 0.49558 0.51360 0.51699 0.52448 0.52577 Eigenvalues --- 0.53654 0.54368 0.55405 0.56400 0.57157 Eigenvalues --- 0.60188 0.66978 1.27022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-5.60741437D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.37763228D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 -0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00001 -0.00001 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 -0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 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0.00938 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00954 -0.00000 0.00000 -0.00000 -0.00000 -0.00954 D29 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 0.00000 0.00000 1.14619 D31 -0.96776 -0.00000 0.00000 0.00000 0.00000 -0.96776 D32 -3.01125 0.00000 0.00000 -0.00000 -0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 0.00000 0.00000 -3.04700 D34 1.12223 -0.00000 0.00000 0.00000 0.00000 1.12223 D35 -0.92126 0.00000 0.00000 -0.00000 -0.00000 -0.92126 D36 -0.95802 0.00000 0.00000 0.00000 0.00000 -0.95802 D37 -3.07197 -0.00000 0.00000 0.00000 0.00000 -3.07197 D38 1.16773 0.00000 0.00000 -0.00000 -0.00000 1.16773 D39 -0.04576 0.00000 0.00000 -0.00000 -0.00000 -0.04576 D40 -3.12752 0.00000 0.00000 -0.00000 -0.00000 -3.12752 D41 1.99850 -0.00000 0.00000 -0.00000 -0.00000 1.99850 D42 -1.08325 0.00000 0.00000 -0.00000 -0.00000 -1.08325 D43 -2.17921 0.00000 0.00000 -0.00000 -0.00000 -2.17921 D44 1.02222 0.00000 0.00000 -0.00000 -0.00000 1.02222 D45 0.09491 0.00000 0.00000 0.00001 0.00001 0.09492 D46 -3.03436 0.00000 0.00000 0.00000 0.00000 -3.03436 D47 -1.95968 0.00000 0.00000 0.00001 0.00001 -1.95968 D48 1.19423 0.00000 0.00000 0.00000 0.00000 1.19423 D49 2.22540 0.00000 0.00000 0.00001 0.00001 2.22541 D50 -0.90387 0.00000 0.00000 0.00000 0.00000 -0.90386 D51 -3.10682 0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 -0.00000 -0.00000 -0.02302 D54 3.05273 0.00000 0.00000 -0.00000 -0.00000 3.05273 D55 0.05927 0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 -0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 -0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 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D82 -3.07376 0.00000 0.00000 0.00007 0.00007 -3.07369 D83 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00001 0.00001 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 0.00000 0.00000 -0.00001 -0.00001 3.13580 D94 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-7.967144D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197568 5.351220 7.723071 2 9 0 -0.351433 7.412407 1.488936 3 9 0 2.969394 10.153668 4.811161 4 8 0 2.744487 5.923783 5.048023 5 1 0 1.798200 5.735790 4.992916 6 7 0 5.145896 6.096517 1.610937 7 7 0 4.904102 8.155160 2.515780 8 7 0 4.750338 7.200296 3.458166 9 7 0 1.890974 7.721233 8.747830 10 7 0 -0.116449 9.160984 15.935336 11 6 0 5.139603 7.442882 1.429940 12 6 0 4.892679 5.982984 2.900744 13 6 0 4.428724 7.546249 4.818435 14 6 0 2.933024 7.315287 5.139482 15 6 0 2.023391 8.094941 4.132472 16 6 0 1.200376 7.391792 3.247514 17 6 0 0.433769 8.101291 2.335443 18 6 0 0.406903 9.497985 2.325282 19 6 0 1.252967 10.178788 3.177275 20 6 0 2.057625 9.486818 4.038904 21 6 0 2.582342 7.838043 6.474527 22 6 0 2.215807 7.116937 7.596724 23 6 0 1.756125 5.499256 9.344245 24 6 0 1.640001 6.842448 9.726896 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061454 6.429077 12.131488 27 6 0 0.705834 6.899094 13.385349 28 6 0 0.549590 8.275696 13.592406 29 6 0 0.753381 9.173301 12.535707 30 6 0 1.108270 8.692874 11.286391 31 6 0 0.182265 8.764373 14.884826 32 1 0 5.319732 7.913504 0.472846 33 1 0 4.804459 5.067705 3.467809 34 1 0 1.182465 6.309122 3.206026 35 1 0 -0.322571 9.997922 1.688752 36 1 0 2.599805 8.915537 6.602659 37 1 0 1.593507 4.616949 9.948374 38 1 0 1.182745 5.360143 11.993193 39 1 0 0.549852 6.207027 14.205506 40 1 0 0.632097 10.238548 12.699455 41 1 0 1.267531 9.378793 10.462025 42 1 0 4.684205 8.594206 4.960707 43 1 0 5.018549 6.927899 5.499768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043461 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789773 4.946496 4.242477 0.000000 5 H 2.785882 4.439576 4.574098 0.966353 0.000000 6 N 6.826880 5.653943 5.607055 4.196446 4.772313 7 N 6.504098 5.406176 3.606370 4.006899 4.651471 8 N 5.303314 5.472744 3.704694 2.860170 3.635294 9 N 2.600210 7.603637 4.751535 4.200938 4.248525 10 N 9.343997 14.553736 11.586851 11.713156 11.624732 11 C 7.254937 5.491438 4.846733 4.597256 5.174353 12 C 5.560359 5.615796 4.974266 3.037933 3.743539 13 C 4.270027 5.826953 2.988030 2.349843 3.198103 14 C 3.327670 4.911575 2.857538 1.407194 1.950415 15 C 4.522250 3.618553 2.365142 2.464171 2.521243 16 C 5.018858 2.345450 3.633507 2.789473 2.479145 17 C 6.300827 1.344499 4.095220 4.176008 3.810436 18 C 7.038344 2.371536 3.629860 5.064834 4.817270 19 C 6.697906 3.616276 2.369882 4.881536 4.830534 20 C 5.540383 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800373 2.877276 2.392822 2.688776 22 C 1.770326 6.631976 4.189151 2.863390 2.976874 23 C 1.686710 8.355108 6.609419 4.428839 4.357957 24 C 2.559288 8.494389 6.074201 4.894456 4.864184 25 C 3.990159 9.714696 7.077528 6.353435 6.299856 26 C 4.678320 10.780868 8.432081 7.298179 7.209900 27 C 6.056613 11.954327 9.446303 8.638191 8.542802 28 C 6.761470 12.167625 9.300133 9.129926 9.053252 29 C 6.313116 11.240663 8.095705 8.401743 8.354748 30 C 5.005044 9.988015 6.893932 7.018711 6.987716 31 C 8.185462 13.474514 10.544048 10.554461 10.470599 32 H 8.299336 5.783222 5.418801 5.614545 6.129817 33 H 4.998351 5.999732 5.571272 2.733757 3.436551 34 H 4.727759 2.553131 4.533223 2.445680 1.975048 35 H 8.022216 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092567 2.208852 3.374674 3.653031 37 H 2.419920 9.119181 7.677192 5.200578 5.084316 38 H 4.389064 10.812257 8.817686 7.140877 7.037313 39 H 6.743095 12.805327 10.473007 9.421048 9.308719 40 H 7.148502 11.603023 8.227718 9.034590 9.001410 41 H 4.958647 9.327596 5.952229 6.590138 6.592741 42 H 4.932645 6.229566 2.322683 3.301710 4.062094 43 H 3.922618 6.719987 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010584 6.935826 6.035551 0.000000 10 N 15.565077 14.363221 13.535498 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011402 15.523674 12 C 1.319322 2.206055 1.346414 6.798540 14.321021 13 C 3.592228 2.428781 1.439948 4.680912 12.118229 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303909 2.948104 4.632355 12.042548 16 C 4.463547 3.851721 3.561359 5.553280 12.878078 17 C 5.171863 4.474293 4.550282 6.586850 13.652208 18 C 5.876932 4.697262 5.042641 6.827037 13.624282 19 C 5.854336 4.226516 4.602382 6.121904 12.871649 20 C 5.189083 3.492228 3.579964 5.031802 12.097845 21 C 5.767081 4.600306 3.769000 2.378978 9.926759 22 C 6.742130 5.841304 4.853706 1.340050 8.896628 23 C 8.464710 7.974430 6.819442 2.304578 7.768994 24 C 8.872232 8.023576 7.007085 1.339337 6.856052 25 C 10.294589 9.331480 8.370359 2.436389 5.385378 26 C 11.290494 10.497960 9.456700 3.715766 4.829081 27 C 12.609323 11.719671 10.723698 4.856650 3.506385 28 C 13.016545 11.902435 11.022957 5.057337 2.591653 29 C 12.170102 10.893302 10.112871 4.213150 3.509164 30 C 10.800828 9.571891 8.762052 2.828605 4.830296 31 C 14.420513 13.253686 12.404926 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959280 16.437667 33 H 2.150117 3.232440 2.133300 6.588491 14.014617 34 H 4.277650 4.211280 3.686121 5.762606 13.109372 35 H 6.717972 5.603379 6.057387 7.740392 14.272635 36 H 6.272698 4.752951 4.177880 2.555496 9.723021 37 H 9.182670 8.872566 7.665642 3.341612 7.708173 38 H 11.137327 10.558503 9.431892 4.075380 5.628036 39 H 13.407423 12.625546 11.581710 5.820452 3.487425 40 H 12.668308 11.238229 10.563727 4.851494 3.491760 41 H 10.205724 8.824100 8.119719 2.464681 5.649777 42 H 4.203875 2.493749 2.050607 4.786076 11.992081 43 H 3.978746 3.228538 2.077084 4.578319 11.842971 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769659 2.560709 1.565043 0.000000 16 C 4.338628 3.967126 3.593589 2.566605 1.398186 17 C 4.837180 4.968769 4.736347 3.837539 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064020 5.561362 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832572 5.523017 3.577737 2.567447 3.604796 23 C 8.823935 7.182664 5.640561 4.728963 5.828515 24 C 9.024811 7.610187 5.689052 4.789557 5.745721 25 C 10.388013 9.035292 7.007977 6.158270 7.019680 26 C 11.497053 10.004195 8.128182 7.292208 8.227070 27 C 12.762672 11.326776 9.363265 8.551486 9.422405 28 C 13.026410 11.765652 9.620932 8.834878 9.575756 29 C 12.065295 10.961041 8.701249 7.931406 8.566804 30 C 10.722115 9.590846 7.360341 6.558351 7.236955 31 C 14.399843 13.173547 10.993110 10.229284 10.929364 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483172 3.737011 3.829954 2.795546 2.180507 35 H 6.035773 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665981 37 H 9.650098 7.900612 6.552521 5.674572 6.790135 38 H 11.470695 9.839927 8.172674 7.338898 8.365210 39 H 13.631149 12.112307 10.244817 9.439308 10.353818 40 H 12.455333 11.501179 9.152777 8.425730 8.940020 41 H 10.015949 9.046888 6.723204 5.946544 6.502525 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670941 4.970331 4.256548 2.987649 22 C 4.474625 5.641427 6.060498 5.462007 4.277784 23 C 6.407861 7.592267 8.189999 7.757751 6.643658 24 C 6.517472 7.594292 7.959668 7.360604 6.286521 25 C 7.820777 8.806688 9.051022 8.393186 7.398456 26 C 8.937064 9.957550 10.296034 9.709528 8.708160 27 C 10.161840 11.118440 11.365240 10.735945 9.791816 28 C 10.402960 11.258910 11.334127 10.610911 9.747326 29 C 9.468057 10.261420 10.221460 9.425542 8.602034 30 C 8.144006 8.995798 9.024500 8.245401 7.352393 31 C 11.762124 12.569405 12.582957 11.841188 11.030545 32 H 4.994003 5.232319 5.484341 5.383682 5.082660 33 H 4.294103 5.439469 6.345963 6.230624 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263320 8.452357 9.129298 8.769139 7.671561 38 H 8.978575 10.067125 10.544771 10.047123 9.003642 39 H 11.041034 12.020820 12.328446 11.742706 10.788429 40 H 9.887677 10.583948 10.403010 9.542587 8.809221 41 H 7.483438 8.268525 8.182999 7.328559 6.472433 42 H 4.064221 5.020077 5.104664 4.179105 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024906 4.729669 3.019248 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470387 5.546248 4.968856 3.756113 2.421037 30 C 5.104670 4.162194 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620880 5.694122 4.223440 32 H 6.596907 7.811435 9.860508 10.016238 11.359707 33 H 4.653271 5.286625 6.634084 7.234617 8.680098 34 H 3.870447 4.582422 6.217934 6.558622 7.926478 35 H 6.000604 7.046103 9.119515 8.855533 9.882843 36 H 1.085226 2.090594 4.460837 3.870372 4.926530 37 H 4.839509 3.488187 1.081611 2.236976 2.941647 38 H 6.209230 4.845873 2.713861 2.746346 2.166696 39 H 8.158386 6.875997 5.058447 4.652970 3.404579 40 H 6.950943 6.187929 5.914538 4.624443 3.405366 41 H 4.472446 3.771627 4.066812 2.666870 2.148453 42 H 2.698381 3.901782 6.112919 5.920507 7.114289 43 H 2.777340 3.505470 5.240652 5.412070 6.726013 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500416 13.749538 13.964537 12.959601 11.630846 33 H 9.535343 10.886243 11.441266 10.746809 9.377307 34 H 8.927089 10.207539 10.589845 9.768857 8.424967 35 H 11.122181 12.143752 12.059175 10.931336 9.791073 36 H 6.254355 7.325165 7.312273 6.219066 4.920528 37 H 2.886673 4.220065 5.268317 5.306642 4.317280 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320590 9.469711 9.576154 8.553792 7.267140 43 H 7.738678 8.987921 9.342320 8.528653 7.203501 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859950 4.163398 0.000000 34 H 11.975935 5.211650 3.837771 0.000000 35 H 13.263215 6.136678 7.332020 4.263156 0.000000 36 H 8.629116 6.780611 5.430800 4.509919 5.818790 37 H 6.600098 10.702227 7.246455 6.963595 10.042289 38 H 4.577257 12.504108 9.267389 8.838262 11.399846 39 H 2.671444 14.637274 11.605941 11.018130 13.107293 40 H 2.674208 13.299238 11.374072 10.289242 11.054631 41 H 4.595268 10.878929 8.945076 7.879063 8.937676 42 H 10.898833 4.583464 3.831372 4.534611 6.143607 43 H 10.716417 5.131479 2.763153 4.512170 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611108 2.214125 0.000000 39 H 8.327161 4.662697 2.451957 0.000000 40 H 6.541648 6.332072 4.959926 4.304430 0.000000 41 H 4.109047 4.800548 4.301304 4.958711 2.479728 42 H 2.672823 7.088569 8.495602 10.404702 8.888851 43 H 3.319246 6.071367 7.702975 9.812175 9.057420 41 42 43 41 H 0.000000 42 H 6.523323 0.000000 43 H 6.685881 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168474 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5276983924 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000062 0.000036 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3018. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2302 2124. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1943 1813. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000867 0.000000123 0.000000291 2 9 -0.000001282 -0.000001458 0.000000625 3 9 -0.000001319 -0.000000039 -0.000000531 4 8 0.000000066 -0.000000025 0.000000035 5 1 0.000000073 -0.000000360 0.000000326 6 7 -0.000000923 0.000000245 -0.000000609 7 7 -0.000001217 0.000000264 -0.000000736 8 7 -0.000000775 0.000000344 -0.000000612 9 7 0.000000404 0.000000167 0.000000025 10 7 0.000001734 0.000000443 0.000000349 11 6 -0.000001266 0.000000198 -0.000000698 12 6 -0.000000399 0.000000360 -0.000000422 13 6 -0.000000557 0.000000425 -0.000000546 14 6 -0.000000340 0.000000015 -0.000000160 15 6 -0.000000836 -0.000000429 -0.000000002 16 6 -0.000000813 -0.000000739 0.000000272 17 6 -0.000001249 -0.000001047 0.000000361 18 6 -0.000001683 -0.000001101 0.000000224 19 6 -0.000001745 -0.000000809 -0.000000137 20 6 -0.000001248 -0.000000362 -0.000000211 21 6 -0.000000173 0.000000097 -0.000000214 22 6 0.000000294 0.000000059 0.000000120 23 6 0.000001270 0.000000186 0.000000326 24 6 0.000000912 0.000000177 0.000000287 25 6 0.000001093 0.000000276 0.000000234 26 6 0.000001630 0.000000327 0.000000387 27 6 0.000001775 0.000000368 0.000000454 28 6 0.000001435 0.000000331 0.000000290 29 6 0.000000911 0.000000303 0.000000154 30 6 0.000000758 0.000000191 0.000000092 31 6 0.000001587 0.000000428 0.000000396 32 1 -0.000001680 0.000000141 -0.000000816 33 1 -0.000000079 0.000000360 -0.000000317 34 1 -0.000000531 -0.000000770 0.000000410 35 1 -0.000002008 -0.000001426 0.000000321 36 1 -0.000000480 0.000000110 -0.000000263 37 1 0.000001645 0.000000198 0.000000505 38 1 0.000001901 0.000000343 0.000000534 39 1 0.000002200 0.000000430 0.000000572 40 1 0.000000620 0.000000272 0.000000047 41 1 0.000000336 0.000000182 -0.000000001 42 1 -0.000000770 0.000000520 -0.000000750 43 1 -0.000000135 0.000000679 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002200 RMS 0.000000773 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 0.000000021 Search for a local minimum. Step number 77 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 77 DE= 3.18D-12 DEPred=-7.97D-12 R=-4.00D-01 Trust test=-4.00D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 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 --- 0.00085 0.00282 0.00414 0.00436 0.00646 Eigenvalues --- 0.01155 0.01517 0.01564 0.01691 0.01800 Eigenvalues --- 0.01818 0.01837 0.01917 0.02049 0.02072 Eigenvalues --- 0.02075 0.02114 0.02138 0.02144 0.02179 Eigenvalues --- 0.02183 0.02195 0.02211 0.02218 0.02302 Eigenvalues --- 0.02377 0.02438 0.02486 0.02507 0.02532 Eigenvalues --- 0.02642 0.03993 0.04321 0.04761 0.05162 Eigenvalues --- 0.05525 0.06348 0.06564 0.07110 0.07318 Eigenvalues --- 0.07680 0.08395 0.09355 0.11995 0.12722 Eigenvalues --- 0.15244 0.15706 0.15819 0.15944 0.15958 Eigenvalues --- 0.15997 0.16007 0.16008 0.16033 0.16154 Eigenvalues --- 0.16229 0.16503 0.18855 0.21016 0.22035 Eigenvalues --- 0.22584 0.22972 0.23027 0.23655 0.23703 Eigenvalues --- 0.23851 0.24282 0.24717 0.24807 0.24953 Eigenvalues --- 0.25051 0.25248 0.25824 0.25940 0.26345 Eigenvalues --- 0.27523 0.28966 0.32215 0.33616 0.34324 Eigenvalues --- 0.34418 0.34842 0.34981 0.35242 0.35340 Eigenvalues --- 0.35368 0.35402 0.35448 0.35577 0.35802 Eigenvalues --- 0.35850 0.35963 0.36187 0.37010 0.40397 Eigenvalues --- 0.40659 0.40967 0.41324 0.42127 0.42490 Eigenvalues --- 0.43256 0.44406 0.44894 0.45637 0.45910 Eigenvalues --- 0.46472 0.46664 0.47064 0.47501 0.48978 Eigenvalues --- 0.49547 0.51343 0.51667 0.52444 0.52485 Eigenvalues --- 0.53620 0.54413 0.55383 0.56450 0.57217 Eigenvalues --- 0.60186 0.66925 1.27020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-9.21859166D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.48808212D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 -0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00001 0.00001 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 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1.02222 D45 0.09492 -0.00000 0.00000 -0.00001 -0.00001 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00001 -0.00001 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22540 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00001 0.00001 -3.11467 D73 -3.06895 -0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00001 -0.00001 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00001 -0.00001 0.00250 D79 -3.08499 -0.00000 0.00000 -0.00007 -0.00007 -3.08507 D80 0.05692 -0.00000 0.00000 -0.00007 -0.00007 0.05684 D81 0.06758 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-0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.115844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197596 5.351218 7.723077 2 9 0 -0.351447 7.412370 1.488960 3 9 0 2.969377 10.153669 4.811157 4 8 0 2.744513 5.923782 5.048027 5 1 0 1.798227 5.735779 4.992922 6 7 0 5.145897 6.096536 1.610927 7 7 0 4.904095 8.155179 2.515770 8 7 0 4.750342 7.200314 3.458157 9 7 0 1.890983 7.721231 8.747830 10 7 0 -0.116465 9.160993 15.935327 11 6 0 5.139595 7.442901 1.429930 12 6 0 4.892688 5.983002 2.900736 13 6 0 4.428731 7.546266 4.818428 14 6 0 2.933035 7.315288 5.139483 15 6 0 2.023389 8.094932 4.132478 16 6 0 1.200374 7.391773 3.247527 17 6 0 0.433755 8.101263 2.335459 18 6 0 0.406875 9.497957 2.325295 19 6 0 1.252939 10.178769 3.177281 20 6 0 2.057609 9.486808 4.038907 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215823 7.116935 7.596727 23 6 0 1.756147 5.499254 9.344249 24 6 0 1.640010 6.842446 9.726897 25 6 0 1.265422 7.317471 11.067666 26 6 0 1.061370 6.429073 12.131468 27 6 0 0.705746 6.899091 13.385325 28 6 0 0.549583 8.275701 13.592401 29 6 0 0.753459 9.173309 12.535721 30 6 0 1.108351 8.692879 11.286407 31 6 0 0.182253 8.764379 14.884819 32 1 0 5.319716 7.913524 0.472835 33 1 0 4.804478 5.067724 3.467802 34 1 0 1.182472 6.309103 3.206042 35 1 0 -0.322607 9.997886 1.688769 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593539 4.616946 9.948378 38 1 0 1.182591 5.360132 11.993158 39 1 0 0.549695 6.207021 14.205467 40 1 0 0.632237 10.238562 12.699483 41 1 0 1.267677 9.378802 10.462057 42 1 0 4.684202 8.594226 4.960696 43 1 0 5.018567 6.927924 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785880 4.439573 4.574099 0.966353 0.000000 6 N 6.826884 5.653945 5.607052 4.196444 4.772308 7 N 6.504104 5.406184 3.606369 4.006900 4.651472 8 N 5.303320 5.472747 3.704692 2.860170 3.635292 9 N 2.600210 7.603623 4.751535 4.200938 4.248524 10 N 9.343999 14.553708 11.586845 11.713157 11.624730 11 C 7.254942 5.491445 4.846731 4.597256 5.174352 12 C 5.560364 5.615796 4.974263 3.037931 3.743535 13 C 4.270033 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464172 2.521242 16 C 5.018850 2.345450 3.633508 2.789473 2.479143 17 C 6.300818 1.344499 4.095220 4.176009 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817269 19 C 6.697901 3.616276 2.369882 4.881537 4.830534 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809129 5.800370 2.877277 2.392823 2.688778 22 C 1.770325 6.631967 4.189152 2.863390 2.976874 23 C 1.686710 8.355091 6.609420 4.428839 4.357954 24 C 2.559289 8.494371 6.074201 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353435 6.299853 26 C 4.678321 10.780812 8.432085 7.298180 7.209885 27 C 6.056615 11.954272 9.446304 8.638191 8.542789 28 C 6.761472 12.167600 9.300130 9.129927 9.053250 29 C 6.313118 11.240670 8.095696 8.401743 8.354757 30 C 5.005045 9.988027 6.893924 7.018712 6.987727 31 C 8.185464 13.474487 10.544043 10.554461 10.470597 32 H 8.299341 5.783231 5.418799 5.614546 6.129816 33 H 4.998357 5.999729 5.571269 2.733753 3.436544 34 H 4.727751 2.553131 4.533223 2.445680 1.975043 35 H 8.022207 2.593386 4.539904 6.106567 5.794905 36 H 3.757855 6.092566 2.208854 3.374674 3.653033 37 H 2.419919 9.119163 7.677192 5.200578 5.084312 38 H 4.389067 10.812176 8.817695 7.140879 7.037288 39 H 6.743097 12.805252 10.473011 9.421049 9.308699 40 H 7.148503 11.603053 8.227705 9.034590 9.001426 41 H 4.958648 9.327641 5.952216 6.590139 6.592764 42 H 4.932651 6.229567 2.322681 3.301710 4.062093 43 H 3.922629 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387383 2.478443 3.777675 11.369095 15 C 4.483510 3.303913 2.948104 4.632349 12.042537 16 C 4.463547 3.851728 3.561361 5.553271 12.878061 17 C 5.171862 4.474300 4.550284 6.586838 13.652186 18 C 5.876930 4.697267 5.042642 6.827026 13.624258 19 C 5.854333 4.226518 4.602381 6.121896 12.871630 20 C 5.189080 3.492229 3.579963 5.031798 12.097833 21 C 5.767081 4.600307 3.769001 2.378978 9.926757 22 C 6.742132 5.841308 4.853709 1.340050 8.896628 23 C 8.464716 7.974436 6.819449 2.304577 7.768997 24 C 8.872237 8.023582 7.007092 1.339337 6.856053 25 C 10.294595 9.331485 8.370366 2.436388 5.385379 26 C 11.290514 10.497981 9.456725 3.715768 4.829081 27 C 12.609341 11.719689 10.723719 4.856651 3.506385 28 C 13.016550 11.902438 11.022963 5.057336 2.591653 29 C 12.170093 10.893291 10.112860 4.213147 3.509165 30 C 10.800819 9.571879 8.762040 2.828601 4.830296 31 C 14.420518 13.253689 12.404931 6.455272 1.161939 32 H 2.151026 2.098744 3.121699 8.959283 16.437667 33 H 2.150117 3.232440 2.133300 6.588494 14.014625 34 H 4.277652 4.211288 3.686124 5.762596 13.109356 35 H 6.717970 5.603384 6.057388 7.740380 14.272606 36 H 6.272696 4.752951 4.177879 2.555496 9.723017 37 H 9.182675 8.872572 7.665648 3.341613 7.708179 38 H 11.137361 10.558540 9.431933 4.075385 5.628035 39 H 13.407450 12.625574 11.581741 5.820454 3.487425 40 H 12.668290 11.238206 10.563704 4.851490 3.491761 41 H 10.205702 8.824073 8.119690 2.464675 5.649777 42 H 4.203875 2.493748 2.050606 4.786081 11.992087 43 H 3.978747 3.228536 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259941 1.547105 0.000000 15 C 4.176080 3.769657 2.560710 1.565043 0.000000 16 C 4.338633 3.967126 3.593590 2.566605 1.398186 17 C 4.837184 4.968768 4.736348 3.837540 2.399219 18 C 5.236751 5.727875 5.118607 4.366370 2.801340 19 C 5.064020 5.561359 4.439492 3.856486 2.418341 20 C 4.525809 4.648630 3.161579 2.587111 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523020 3.577742 2.567447 3.604793 23 C 8.823941 7.182672 5.640570 4.728964 5.828509 24 C 9.024816 7.610193 5.689060 4.789558 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019672 26 C 11.497072 10.004219 8.128210 7.292212 8.227053 27 C 12.762689 11.326797 9.363290 8.551488 9.422389 28 C 13.026414 11.765659 9.620939 8.834877 9.575746 29 C 12.065285 10.961032 8.701237 7.931402 8.566803 30 C 10.722104 9.590836 7.360327 6.558346 7.236957 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275580 4.928658 33 H 3.147490 1.080315 2.847551 3.368733 4.164161 34 H 4.483179 3.737012 3.829956 2.795546 2.180507 35 H 6.035776 6.692343 6.195193 5.450043 3.885440 36 H 5.947798 5.249885 2.898852 2.193792 2.665981 37 H 9.650103 7.900618 6.552528 5.674572 6.790129 38 H 11.470728 9.839966 8.172721 7.338907 8.365188 39 H 13.631175 12.112338 10.244853 9.439313 10.353796 40 H 12.455313 11.501160 9.152752 8.425723 8.940024 41 H 10.015926 9.046863 6.723169 5.946536 6.502537 42 H 3.741556 3.332475 1.087991 2.175829 2.831106 43 H 4.104066 2.768329 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970329 4.256547 2.987649 22 C 4.474618 5.641419 6.060491 5.462003 4.277782 23 C 6.407849 7.592253 8.189986 7.757743 6.643653 24 C 6.517459 7.594276 7.959653 7.360595 6.286516 25 C 7.820762 8.806670 9.051004 8.393173 7.398449 26 C 8.937030 9.957505 10.295991 9.709499 8.708145 27 C 10.161808 11.118396 11.365197 10.735915 9.791800 28 C 10.402945 11.258889 11.334105 10.610895 9.747316 29 C 9.468059 10.261425 10.221464 9.425542 8.602032 30 C 8.144012 8.995808 9.024508 8.245405 7.352393 31 C 11.762107 12.569383 12.582934 11.841170 11.030534 32 H 4.994009 5.232326 5.484345 5.383683 5.082660 33 H 4.294100 5.439465 6.345959 6.230619 5.234478 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891406 2.682007 37 H 7.263308 8.452343 9.129285 8.769130 7.671556 38 H 8.978527 10.067060 10.544710 10.047084 9.003623 39 H 11.040990 12.020761 12.328388 11.742667 10.788409 40 H 9.887692 10.583971 10.403032 9.542598 8.809223 41 H 7.483465 8.268562 8.183035 7.328582 6.472443 42 H 4.064221 5.020078 5.104663 4.179104 2.923249 43 H 4.457163 5.692980 6.160356 5.490159 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222354 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216440 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793529 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596908 7.811437 9.860513 10.016243 11.359711 33 H 4.653269 5.286627 6.634092 7.234623 8.680105 34 H 3.870444 4.582415 6.217922 6.558609 7.926464 35 H 6.000602 7.046096 9.119500 8.855516 9.882822 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845878 2.713861 2.746348 2.166697 39 H 8.158390 6.876000 5.058448 4.652971 3.404579 40 H 6.950935 6.187925 5.914542 4.624443 3.405366 41 H 4.472437 3.771623 4.066815 2.666869 2.148453 42 H 2.698382 3.901786 6.112928 5.920516 7.114298 43 H 2.777341 3.505477 5.240666 5.412084 6.726027 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500433 13.749553 13.964539 12.959591 11.630836 33 H 9.535368 10.886266 11.441274 10.746802 9.377297 34 H 8.927054 10.207506 10.589831 9.768861 8.424974 35 H 11.122130 12.143700 12.059149 10.931341 9.791084 36 H 6.254360 7.325168 7.312270 6.219057 4.920520 37 H 2.886674 4.220068 5.268323 5.306649 4.317287 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320623 9.469740 9.576160 8.553776 7.267122 43 H 7.738722 8.987959 9.342332 8.528638 7.203482 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859957 4.163398 0.000000 34 H 11.975920 5.211658 3.837768 0.000000 35 H 13.263187 6.136682 7.332016 4.263156 0.000000 36 H 8.629112 6.780611 5.430798 4.509918 5.818790 37 H 6.600104 10.702231 7.246462 6.963582 10.042274 38 H 4.577256 12.504138 9.267431 8.838211 11.399773 39 H 2.671444 14.637297 11.605974 11.018085 13.107223 40 H 2.674208 13.299218 11.374054 10.289259 11.054659 41 H 4.595268 10.878907 8.945052 7.879091 8.937720 42 H 10.898839 4.583463 3.831373 4.534612 6.143606 43 H 10.716429 5.131478 2.763156 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611118 2.214121 0.000000 39 H 8.327167 4.662698 2.451956 0.000000 40 H 6.541635 6.332080 4.959925 4.304430 0.000000 41 H 4.109031 4.800555 4.301304 4.958711 2.479727 42 H 2.672821 7.088577 8.495655 10.404743 8.888818 43 H 3.319244 6.071379 7.703046 9.812230 9.057386 41 42 43 41 H 0.000000 42 H 6.523279 0.000000 43 H 6.685834 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278561725 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.00D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2845 1226. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000885 0.000000164 0.000000322 2 9 -0.000001272 -0.000001450 0.000000605 3 9 -0.000001339 -0.000000094 -0.000000592 4 8 0.000000150 -0.000000032 0.000000049 5 1 0.000000017 -0.000000335 0.000000331 6 7 -0.000000717 0.000000249 -0.000000577 7 7 -0.000001285 0.000000239 -0.000000801 8 7 -0.000000625 0.000000293 -0.000000578 9 7 0.000000453 0.000000108 -0.000000004 10 7 0.000001760 0.000000438 0.000000336 11 6 -0.000001357 0.000000277 -0.000000742 12 6 -0.000000617 0.000000378 -0.000000390 13 6 -0.000000547 0.000000375 -0.000000460 14 6 -0.000000416 0.000000084 -0.000000168 15 6 -0.000000706 -0.000000539 0.000000118 16 6 -0.000000891 -0.000000701 0.000000183 17 6 -0.000001284 -0.000001081 0.000000392 18 6 -0.000001655 -0.000001225 0.000000141 19 6 -0.000001731 -0.000000672 -0.000000090 20 6 -0.000001212 -0.000000297 -0.000000119 21 6 -0.000000194 0.000000015 -0.000000219 22 6 0.000000305 0.000000160 0.000000079 23 6 0.000001209 0.000000192 0.000000297 24 6 0.000000855 0.000000199 0.000000352 25 6 0.000001127 0.000000290 0.000000228 26 6 0.000001654 0.000000352 0.000000359 27 6 0.000001810 0.000000484 0.000000468 28 6 0.000001464 0.000000308 0.000000233 29 6 0.000000858 0.000000251 0.000000216 30 6 0.000000745 0.000000135 0.000000078 31 6 0.000001542 0.000000431 0.000000402 32 1 -0.000001661 0.000000139 -0.000000845 33 1 -0.000000090 0.000000359 -0.000000316 34 1 -0.000000543 -0.000000782 0.000000409 35 1 -0.000002060 -0.000001402 0.000000305 36 1 -0.000000486 0.000000099 -0.000000266 37 1 0.000001651 0.000000192 0.000000535 38 1 0.000001947 0.000000316 0.000000498 39 1 0.000002215 0.000000428 0.000000586 40 1 0.000000601 0.000000260 0.000000044 41 1 0.000000315 0.000000186 -0.000000028 42 1 -0.000000749 0.000000542 -0.000000749 43 1 -0.000000125 0.000000668 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002215 RMS 0.000000776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000034 Search for a local minimum. Step number 78 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 78 DE= -1.64D-11 DEPred=-1.12D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00275 0.00434 0.00442 0.00660 Eigenvalues --- 0.01155 0.01516 0.01561 0.01689 0.01798 Eigenvalues --- 0.01828 0.01838 0.01944 0.02053 0.02072 Eigenvalues --- 0.02075 0.02108 0.02138 0.02144 0.02178 Eigenvalues --- 0.02184 0.02193 0.02211 0.02218 0.02302 Eigenvalues --- 0.02364 0.02434 0.02484 0.02507 0.02534 Eigenvalues --- 0.02656 0.04011 0.04325 0.04762 0.05162 Eigenvalues --- 0.05524 0.06364 0.06574 0.07060 0.07325 Eigenvalues --- 0.07679 0.08393 0.09374 0.11946 0.12706 Eigenvalues --- 0.15199 0.15720 0.15821 0.15948 0.15960 Eigenvalues --- 0.15995 0.16006 0.16008 0.16037 0.16163 Eigenvalues --- 0.16244 0.16516 0.18834 0.21057 0.22032 Eigenvalues --- 0.22583 0.22948 0.23029 0.23669 0.23735 Eigenvalues --- 0.23852 0.24293 0.24724 0.24817 0.24977 Eigenvalues --- 0.25059 0.25244 0.25822 0.25940 0.26331 Eigenvalues --- 0.27549 0.28985 0.32216 0.33628 0.34342 Eigenvalues --- 0.34423 0.34860 0.34981 0.35245 0.35341 Eigenvalues --- 0.35369 0.35402 0.35450 0.35577 0.35819 Eigenvalues --- 0.35854 0.35964 0.36300 0.37087 0.40411 Eigenvalues --- 0.40694 0.41061 0.41334 0.42145 0.42491 Eigenvalues --- 0.43260 0.44413 0.44980 0.45632 0.46007 Eigenvalues --- 0.46485 0.46663 0.47062 0.47485 0.49032 Eigenvalues --- 0.49554 0.51399 0.51697 0.52448 0.52642 Eigenvalues --- 0.53664 0.54352 0.55394 0.56368 0.57157 Eigenvalues --- 0.60193 0.67020 1.27012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.68786415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45948 0.54052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 0.00000 3.34543 R2 3.18742 -0.00000 -0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 -0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 -0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 -0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 0.00000 2.53233 R14 2.53098 0.00000 -0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 -0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 -0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 -0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 -0.00000 0.00000 0.00000 2.58326 R31 2.61416 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 1.78530 A5 1.91596 -0.00000 -0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 -0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 -0.00000 0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 -0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 -0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 -0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 -0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 -0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 -0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 -0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 -0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 -0.00000 -0.00000 -0.00000 1.95295 A23 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3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 -0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 -0.00000 -0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 -0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 -0.00000 -0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 -0.00000 -0.00000 -0.00000 -0.04451 D71 0.08478 0.00000 -0.00000 0.00000 -0.00000 0.08477 D72 -3.11467 -0.00000 -0.00000 0.00000 -0.00000 -3.11467 D73 -3.06895 0.00000 -0.00000 0.00000 0.00000 -3.06895 D74 0.01479 0.00000 -0.00000 0.00000 -0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D76 3.13654 0.00000 -0.00000 -0.00000 -0.00000 3.13654 D77 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-0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D97 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 -0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.215891D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197582 5.351219 7.723074 2 9 0 -0.351442 7.412391 1.488950 3 9 0 2.969389 10.153668 4.811159 4 8 0 2.744500 5.923782 5.048024 5 1 0 1.798214 5.735785 4.992919 6 7 0 5.145897 6.096525 1.610932 7 7 0 4.904097 8.155168 2.515774 8 7 0 4.750341 7.200304 3.458161 9 7 0 1.890979 7.721232 8.747829 10 7 0 -0.116459 9.160989 15.935330 11 6 0 5.139598 7.442890 1.429934 12 6 0 4.892685 5.982992 2.900740 13 6 0 4.428729 7.546256 4.818431 14 6 0 2.933031 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132476 16 6 0 1.200374 7.391784 3.247522 17 6 0 0.433761 8.101279 2.335453 18 6 0 0.406888 9.497973 2.325292 19 6 0 1.252953 10.178780 3.177281 20 6 0 2.057618 9.486813 4.038907 21 6 0 2.582350 7.838042 6.474528 22 6 0 2.215816 7.116936 7.596725 23 6 0 1.756136 5.499255 9.344247 24 6 0 1.640006 6.842447 9.726896 25 6 0 1.265420 7.317472 11.067666 26 6 0 1.061414 6.429076 12.131478 27 6 0 0.705792 6.899093 13.385337 28 6 0 0.549585 8.275699 13.592402 29 6 0 0.753416 9.173305 12.535712 30 6 0 1.108306 8.692877 11.286397 31 6 0 0.182258 8.764376 14.884821 32 1 0 5.319722 7.913512 0.472839 33 1 0 4.804472 5.067713 3.467806 34 1 0 1.182467 6.309114 3.206035 35 1 0 -0.322591 9.997907 1.688766 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593522 4.616947 9.948375 38 1 0 1.182674 5.360138 11.993177 39 1 0 0.549779 6.207025 14.205487 40 1 0 0.632160 10.238555 12.699467 41 1 0 1.267598 9.378797 10.462038 42 1 0 4.684206 8.594214 4.960701 43 1 0 5.018559 6.927909 5.499763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043454 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439575 4.574098 0.966353 0.000000 6 N 6.826882 5.653947 5.607054 4.196445 4.772311 7 N 6.504101 5.406180 3.606368 4.006898 4.651470 8 N 5.303317 5.472747 3.704693 2.860170 3.635293 9 N 2.600210 7.603628 4.751535 4.200939 4.248524 10 N 9.343998 14.553718 11.586848 11.713157 11.624730 11 C 7.254940 5.491442 4.846731 4.597255 5.174352 12 C 5.560362 5.615799 4.974265 3.037933 3.743538 13 C 4.270030 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018853 2.345450 3.633507 2.789473 2.479144 17 C 6.300821 1.344499 4.095220 4.176008 3.810435 18 C 7.038338 2.371536 3.629860 5.064834 4.817269 19 C 6.697903 3.616276 2.369882 4.881536 4.830533 20 C 5.540381 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800371 2.877276 2.392823 2.688777 22 C 1.770325 6.631970 4.189152 2.863390 2.976873 23 C 1.686710 8.355098 6.609419 4.428839 4.357955 24 C 2.559289 8.494378 6.074201 4.894456 4.864182 25 C 3.990160 9.714682 7.077528 6.353436 6.299854 26 C 4.678320 10.780838 8.432083 7.298180 7.209893 27 C 6.056614 11.954298 9.446304 8.638192 8.542795 28 C 6.761471 12.167609 9.300132 9.129927 9.053250 29 C 6.313117 11.240662 8.095701 8.401743 8.354752 30 C 5.005045 9.988016 6.893928 7.018712 6.987720 31 C 8.185463 13.474497 10.544046 10.554461 10.470597 32 H 8.299338 5.783226 5.418799 5.614545 6.129816 33 H 4.998355 5.999736 5.571271 2.733757 3.436550 34 H 4.727754 2.553131 4.533223 2.445680 1.975046 35 H 8.022209 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092565 2.208853 3.374674 3.653031 37 H 2.419920 9.119170 7.677192 5.200578 5.084313 38 H 4.389066 10.812217 8.817690 7.140878 7.037301 39 H 6.743096 12.805289 10.473009 9.421049 9.308709 40 H 7.148502 11.603032 8.227712 9.034590 9.001416 41 H 4.958647 9.327612 5.952223 6.590138 6.592750 42 H 4.932648 6.229567 2.322682 3.301710 4.062094 43 H 3.922623 6.719989 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035554 0.000000 10 N 15.565080 14.363223 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798542 14.321025 13 C 3.592228 2.428781 1.439948 4.680915 12.118232 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483512 3.303910 2.948105 4.632351 12.042541 16 C 4.463549 3.851724 3.561361 5.553274 12.878067 17 C 5.171866 4.474296 4.550284 6.586842 13.652193 18 C 5.876935 4.697265 5.042644 6.827029 13.624265 19 C 5.854337 4.226517 4.602383 6.121897 12.871636 20 C 5.189083 3.492228 3.579964 5.031799 12.097837 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841306 4.853708 1.340050 8.896628 23 C 8.464714 7.974433 6.819446 2.304577 7.768995 24 C 8.872235 8.023579 7.007089 1.339337 6.856053 25 C 10.294593 9.331483 8.370363 2.436388 5.385378 26 C 11.290504 10.497970 9.456712 3.715767 4.829081 27 C 12.609332 11.719680 10.723709 4.856651 3.506385 28 C 13.016548 11.902437 11.022961 5.057337 2.591653 29 C 12.170098 10.893297 10.112867 4.213149 3.509165 30 C 10.800825 9.571886 8.762047 2.828603 4.830296 31 C 14.420516 13.253688 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762600 13.109362 35 H 6.717976 5.603383 6.057390 7.740382 14.272614 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872569 7.665646 3.341613 7.708176 38 H 11.137343 10.558521 9.431912 4.075382 5.628036 39 H 13.407436 12.625560 11.581725 5.820453 3.487425 40 H 12.668301 11.238218 10.563717 4.851492 3.491760 41 H 10.205714 8.824087 8.119706 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786079 11.992085 43 H 3.978746 3.228538 2.077084 4.578324 11.842978 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967129 3.593590 2.566605 1.398186 17 C 4.837183 4.968772 4.736348 3.837539 2.399219 18 C 5.236752 5.727880 5.118607 4.366369 2.801340 19 C 5.064022 5.561363 4.439494 3.856486 2.418341 20 C 4.525810 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832573 5.523019 3.577740 2.567447 3.604794 23 C 8.823938 7.182669 5.640566 4.728964 5.828511 24 C 9.024814 7.610191 5.689056 4.789557 5.745716 25 C 10.388015 9.035296 7.007982 6.158270 7.019675 26 C 11.497062 10.004207 8.128196 7.292210 8.227061 27 C 12.762680 11.326787 9.363277 8.551487 9.422396 28 C 13.026412 11.765656 9.620936 8.834877 9.575750 29 C 12.065291 10.961038 8.701244 7.931404 8.566802 30 C 10.722110 9.590842 7.360335 6.558349 7.236954 31 C 14.399845 13.173551 10.993114 10.229284 10.929358 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483175 3.737015 3.829955 2.795546 2.180507 35 H 6.035777 6.692348 6.195194 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552525 5.674573 6.790131 38 H 11.470710 9.839946 8.172697 7.338902 8.365199 39 H 13.631161 12.112322 10.244834 9.439311 10.353806 40 H 12.455324 11.501171 9.152767 8.425726 8.940020 41 H 10.015939 9.046877 6.723189 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474621 5.641421 6.060492 5.462003 4.277782 23 C 6.407853 7.592258 8.189990 7.757745 6.643654 24 C 6.517464 7.594282 7.959657 7.360597 6.286517 25 C 7.820768 8.806676 9.051009 8.393177 7.398451 26 C 8.937046 9.957525 10.296010 9.709512 8.708151 27 C 10.161823 11.118416 11.365215 10.735927 9.791807 28 C 10.402950 11.258896 11.334112 10.610900 9.747319 29 C 9.468055 10.261418 10.221457 9.425537 8.602031 30 C 8.144006 8.995799 9.024499 8.245398 7.352391 31 C 11.762113 12.569391 12.582941 11.841175 11.030537 32 H 4.994006 5.232323 5.484344 5.383684 5.082661 33 H 4.294106 5.439472 6.345966 6.230625 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891404 2.682006 37 H 7.263313 8.452348 9.129289 8.769132 7.671558 38 H 8.978551 10.067092 10.544739 10.047102 9.003632 39 H 11.041011 12.020789 12.328414 11.742684 10.788418 40 H 9.887681 10.583954 10.403015 9.542588 8.809219 41 H 7.483448 8.268538 8.183011 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457162 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776261 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359709 33 H 4.653271 5.286628 6.634089 7.234621 8.680102 34 H 3.870445 4.582418 6.217927 6.558614 7.926469 35 H 6.000601 7.046097 9.119504 8.855521 9.882827 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472442 3.771625 4.066814 2.666870 2.148453 42 H 2.698382 3.901785 6.112924 5.920512 7.114294 43 H 2.777341 3.505475 5.240660 5.412078 6.726021 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500424 13.749546 13.964538 12.959597 11.630842 33 H 9.535356 10.886255 11.441271 10.746807 9.377304 34 H 8.927070 10.207521 10.589836 9.768857 8.424968 35 H 11.122152 12.143722 12.059156 10.931331 9.791072 36 H 6.254357 7.325166 7.312272 6.219062 4.920524 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320606 9.469725 9.576158 8.553786 7.267133 43 H 7.738700 8.987940 9.342327 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975926 5.211653 3.837775 0.000000 35 H 13.263195 6.136683 7.332023 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600101 10.702229 7.246459 6.963587 10.042278 38 H 4.577257 12.504122 9.267410 8.838236 11.399807 39 H 2.671444 14.637285 11.605958 11.018107 13.107255 40 H 2.674208 13.299229 11.374065 10.289247 11.054636 41 H 4.595268 10.878919 8.945066 7.879073 8.937690 42 H 10.898837 4.583465 3.831372 4.534613 6.143608 43 H 10.716424 5.131479 2.763152 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541642 6.332076 4.959925 4.304430 0.000000 41 H 4.109039 4.800551 4.301304 4.958711 2.479728 42 H 2.672823 7.088573 8.495628 10.404722 8.888837 43 H 3.319246 6.071374 7.703009 9.812202 9.057406 41 42 43 41 H 0.000000 42 H 6.523304 0.000000 43 H 6.685861 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168471 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277982775 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2436 2041. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1948 1832. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000881 0.000000114 0.000000276 2 9 -0.000001276 -0.000001450 0.000000637 3 9 -0.000001273 -0.000000002 -0.000000505 4 8 0.000000057 -0.000000053 0.000000073 5 1 0.000000084 -0.000000357 0.000000322 6 7 -0.000000842 0.000000247 -0.000000555 7 7 -0.000001248 0.000000262 -0.000000734 8 7 -0.000000726 0.000000371 -0.000000588 9 7 0.000000410 0.000000166 0.000000043 10 7 0.000001736 0.000000445 0.000000354 11 6 -0.000001301 0.000000205 -0.000000708 12 6 -0.000000497 0.000000329 -0.000000461 13 6 -0.000000500 0.000000424 -0.000000559 14 6 -0.000000354 0.000000025 -0.000000173 15 6 -0.000000845 -0.000000416 -0.000000042 16 6 -0.000000823 -0.000000746 0.000000276 17 6 -0.000001266 -0.000001071 0.000000369 18 6 -0.000001699 -0.000001114 0.000000195 19 6 -0.000001729 -0.000000765 -0.000000134 20 6 -0.000001297 -0.000000420 -0.000000218 21 6 -0.000000177 0.000000075 -0.000000142 22 6 0.000000307 0.000000092 0.000000058 23 6 0.000001233 0.000000169 0.000000360 24 6 0.000000919 0.000000192 0.000000217 25 6 0.000001100 0.000000258 0.000000257 26 6 0.000001623 0.000000317 0.000000433 27 6 0.000001788 0.000000394 0.000000447 28 6 0.000001425 0.000000351 0.000000324 29 6 0.000000901 0.000000272 0.000000163 30 6 0.000000743 0.000000245 0.000000118 31 6 0.000001602 0.000000398 0.000000317 32 1 -0.000001676 0.000000146 -0.000000814 33 1 -0.000000078 0.000000361 -0.000000326 34 1 -0.000000520 -0.000000761 0.000000400 35 1 -0.000002002 -0.000001420 0.000000313 36 1 -0.000000479 0.000000096 -0.000000271 37 1 0.000001647 0.000000207 0.000000519 38 1 0.000001919 0.000000339 0.000000517 39 1 0.000002204 0.000000432 0.000000564 40 1 0.000000618 0.000000266 0.000000040 41 1 0.000000332 0.000000176 -0.000000008 42 1 -0.000000783 0.000000516 -0.000000743 43 1 -0.000000140 0.000000685 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 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 79 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 DE= 2.73D-12 DEPred=-1.22D-11 R=-2.24D-01 Trust test=-2.24D-01 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00275 0.00420 0.00436 0.00645 Eigenvalues --- 0.01153 0.01518 0.01565 0.01692 0.01800 Eigenvalues --- 0.01824 0.01837 0.01915 0.02049 0.02072 Eigenvalues --- 0.02075 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02195 0.02211 0.02218 0.02303 Eigenvalues --- 0.02380 0.02441 0.02487 0.02507 0.02533 Eigenvalues --- 0.02644 0.03993 0.04317 0.04762 0.05161 Eigenvalues --- 0.05524 0.06348 0.06566 0.07109 0.07321 Eigenvalues --- 0.07678 0.08397 0.09362 0.12014 0.12719 Eigenvalues --- 0.15244 0.15713 0.15815 0.15947 0.15959 Eigenvalues --- 0.15997 0.16006 0.16008 0.16035 0.16156 Eigenvalues --- 0.16235 0.16511 0.18872 0.21007 0.22035 Eigenvalues --- 0.22583 0.22974 0.23032 0.23667 0.23725 Eigenvalues --- 0.23843 0.24290 0.24722 0.24808 0.24955 Eigenvalues --- 0.25053 0.25253 0.25825 0.25943 0.26347 Eigenvalues --- 0.27533 0.28975 0.32252 0.33638 0.34333 Eigenvalues --- 0.34432 0.34842 0.34982 0.35241 0.35340 Eigenvalues --- 0.35368 0.35401 0.35449 0.35577 0.35802 Eigenvalues --- 0.35851 0.35962 0.36217 0.37020 0.40391 Eigenvalues --- 0.40677 0.40926 0.41328 0.42121 0.42489 Eigenvalues --- 0.43256 0.44429 0.44919 0.45637 0.45952 Eigenvalues --- 0.46464 0.46665 0.47068 0.47518 0.49006 Eigenvalues --- 0.49552 0.51376 0.51658 0.52451 0.52494 Eigenvalues --- 0.53644 0.54416 0.55385 0.56424 0.57236 Eigenvalues --- 0.60206 0.67015 1.27016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.51662697D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.92660122D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76747 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 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D63 -3.10815 -0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11467 -0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 -0.00000 0.00000 -0.00000 -0.00000 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00003 -0.00003 -3.08506 D80 0.05688 -0.00000 0.00000 -0.00003 -0.00003 0.05685 D81 0.06755 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-0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.190098D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197594 5.351218 7.723076 2 9 0 -0.351448 7.412373 1.488960 3 9 0 2.969380 10.153668 4.811157 4 8 0 2.744512 5.923781 5.048026 5 1 0 1.798226 5.735780 4.992922 6 7 0 5.145898 6.096535 1.610928 7 7 0 4.904094 8.155177 2.515770 8 7 0 4.750342 7.200313 3.458158 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116464 9.160993 15.935327 11 6 0 5.139595 7.442900 1.429930 12 6 0 4.892690 5.983001 2.900736 13 6 0 4.428732 7.546264 4.818428 14 6 0 2.933035 7.315287 5.139483 15 6 0 2.023390 8.094932 4.132478 16 6 0 1.200374 7.391775 3.247527 17 6 0 0.433755 8.101265 2.335460 18 6 0 0.406876 9.497959 2.325297 19 6 0 1.252941 10.178771 3.177283 20 6 0 2.057611 9.486809 4.038907 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215822 7.116935 7.596727 23 6 0 1.756144 5.499254 9.344249 24 6 0 1.640009 6.842446 9.726897 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061376 6.429073 12.131469 27 6 0 0.705752 6.899092 13.385327 28 6 0 0.549583 8.275701 13.592400 29 6 0 0.753453 9.173308 12.535720 30 6 0 1.108344 8.692879 11.286405 31 6 0 0.182254 8.764379 14.884819 32 1 0 5.319716 7.913523 0.472835 33 1 0 4.804480 5.067722 3.467802 34 1 0 1.182471 6.309104 3.206041 35 1 0 -0.322607 9.997889 1.688772 36 1 0 2.599811 8.915537 6.602660 37 1 0 1.593535 4.616946 9.948377 38 1 0 1.182602 5.360133 11.993161 39 1 0 0.549707 6.207022 14.205470 40 1 0 0.632226 10.238561 12.699481 41 1 0 1.267666 9.378801 10.462054 42 1 0 4.684203 8.594224 4.960697 43 1 0 5.018566 6.927921 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439573 4.574099 0.966353 0.000000 6 N 6.826885 5.653947 5.607052 4.196445 4.772309 7 N 6.504104 5.406183 3.606367 4.006900 4.651471 8 N 5.303320 5.472748 3.704692 2.860170 3.635292 9 N 2.600210 7.603623 4.751535 4.200939 4.248524 10 N 9.343998 14.553708 11.586846 11.713157 11.624730 11 C 7.254942 5.491445 4.846730 4.597256 5.174351 12 C 5.560365 5.615798 4.974263 3.037932 3.743536 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018850 2.345450 3.633508 2.789473 2.479143 17 C 6.300817 1.344499 4.095220 4.176009 3.810434 18 C 7.038335 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881537 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392823 2.688777 22 C 1.770325 6.631966 4.189152 2.863390 2.976874 23 C 1.686710 8.355090 6.609420 4.428840 4.357954 24 C 2.559289 8.494370 6.074201 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353436 6.299853 26 C 4.678321 10.780814 8.432085 7.298180 7.209886 27 C 6.056615 11.954274 9.446304 8.638192 8.542790 28 C 6.761472 12.167599 9.300130 9.129927 9.053250 29 C 6.313117 11.240667 8.095697 8.401744 8.354757 30 C 5.005045 9.988024 6.893925 7.018712 6.987726 31 C 8.185464 13.474487 10.544044 10.554461 10.470597 32 H 8.299341 5.783231 5.418798 5.614546 6.129816 33 H 4.998358 5.999733 5.571269 2.733755 3.436546 34 H 4.727751 2.553131 4.533223 2.445680 1.975044 35 H 8.022206 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208854 3.374674 3.653033 37 H 2.419919 9.119162 7.677192 5.200578 5.084312 38 H 4.389067 10.812180 8.817694 7.140879 7.037290 39 H 6.743097 12.805256 10.473010 9.421049 9.308701 40 H 7.148503 11.603048 8.227706 9.034591 9.001424 41 H 4.958648 9.327635 5.952217 6.590139 6.592762 42 H 4.932651 6.229568 2.322681 3.301710 4.062094 43 H 3.922628 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523676 12 C 1.319322 2.206055 1.346414 6.798544 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387382 2.478443 3.777675 11.369095 15 C 4.483511 3.303912 2.948105 4.632349 12.042537 16 C 4.463549 3.851727 3.561362 5.553270 12.878061 17 C 5.171865 4.474299 4.550285 6.586837 13.652185 18 C 5.876933 4.697267 5.042643 6.827025 13.624256 19 C 5.854335 4.226518 4.602382 6.121895 12.871629 20 C 5.189081 3.492228 3.579963 5.031797 12.097833 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742133 5.841307 4.853710 1.340050 8.896628 23 C 8.464717 7.974436 6.819449 2.304577 7.768996 24 C 8.872238 8.023582 7.007092 1.339337 6.856053 25 C 10.294595 9.331485 8.370365 2.436388 5.385378 26 C 11.290513 10.497980 9.456723 3.715768 4.829081 27 C 12.609341 11.719688 10.723718 4.856651 3.506385 28 C 13.016550 11.902438 11.022963 5.057337 2.591653 29 C 12.170094 10.893292 10.112862 4.213147 3.509165 30 C 10.800820 9.571880 8.762041 2.828602 4.830296 31 C 14.420518 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437667 33 H 2.150118 3.232440 2.133300 6.588495 14.014626 34 H 4.277654 4.211287 3.686125 5.762596 13.109356 35 H 6.717973 5.603384 6.057389 7.740377 14.272604 36 H 6.272697 4.752950 4.177879 2.555496 9.723018 37 H 9.182676 8.872572 7.665649 3.341613 7.708179 38 H 11.137359 10.558537 9.431930 4.075384 5.628035 39 H 13.407448 12.625572 11.581739 5.820454 3.487425 40 H 12.668292 11.238207 10.563706 4.851490 3.491761 41 H 10.205704 8.824074 8.119693 2.464676 5.649777 42 H 4.203875 2.493749 2.050606 4.786081 11.992086 43 H 3.978747 3.228537 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769658 2.560710 1.565043 0.000000 16 C 4.338633 3.967128 3.593590 2.566605 1.398186 17 C 4.837185 4.968770 4.736349 3.837540 2.399219 18 C 5.236753 5.727878 5.118607 4.366369 2.801340 19 C 5.064021 5.561361 4.439493 3.856486 2.418341 20 C 4.525810 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523020 3.577742 2.567447 3.604792 23 C 8.823941 7.182672 5.640569 4.728964 5.828509 24 C 9.024816 7.610194 5.689060 4.789558 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019672 26 C 11.497071 10.004218 8.128208 7.292212 8.227053 27 C 12.762688 11.326796 9.363288 8.551488 9.422389 28 C 13.026413 11.765659 9.620939 8.834877 9.575746 29 C 12.065286 10.961033 8.701238 7.931402 8.566803 30 C 10.722105 9.590837 7.360328 6.558347 7.236956 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275579 4.928658 33 H 3.147490 1.080315 2.847551 3.368734 4.164163 34 H 4.483179 3.737014 3.829956 2.795546 2.180507 35 H 6.035778 6.692346 6.195194 5.450042 3.885440 36 H 5.947797 5.249886 2.898852 2.193792 2.665980 37 H 9.650104 7.900619 6.552528 5.674573 6.790129 38 H 11.470725 9.839964 8.172718 7.338906 8.365189 39 H 13.631173 12.112336 10.244850 9.439313 10.353797 40 H 12.455314 11.501162 9.152754 8.425723 8.940023 41 H 10.015927 9.046866 6.723172 5.946537 6.502535 42 H 3.741556 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768328 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474618 5.641418 6.060490 5.462002 4.277781 23 C 6.407849 7.592252 8.189985 7.757742 6.643652 24 C 6.517459 7.594275 7.959652 7.360593 6.286515 25 C 7.820762 8.806669 9.051003 8.393172 7.398448 26 C 8.937031 9.957506 10.295992 9.709499 8.708144 27 C 10.161809 11.118398 11.365197 10.735915 9.791800 28 C 10.402944 11.258888 11.334104 10.610894 9.747316 29 C 9.468058 10.261422 10.221460 9.425539 8.602031 30 C 8.144010 8.995805 9.024504 8.245402 7.352391 31 C 11.762107 12.569383 12.582932 11.841168 11.030533 32 H 4.994008 5.232326 5.484346 5.383684 5.082660 33 H 4.294103 5.439468 6.345962 6.230622 5.234480 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891404 2.682007 37 H 7.263308 8.452342 9.129283 8.769129 7.671556 38 H 8.978529 10.067063 10.544712 10.047085 9.003624 39 H 11.040992 12.020763 12.328389 11.742667 10.788409 40 H 9.887690 10.583967 10.403027 9.542595 8.809221 41 H 7.483461 8.268557 8.183029 7.328578 6.472441 42 H 4.064222 5.020079 5.104665 4.179105 2.923251 43 H 4.457163 5.692980 6.160357 5.490160 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596907 7.811437 9.860513 10.016243 11.359711 33 H 4.653270 5.286628 6.634093 7.234624 8.680106 34 H 3.870444 4.582415 6.217922 6.558609 7.926464 35 H 6.000600 7.046094 9.119498 8.855514 9.882819 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845877 2.713861 2.746347 2.166696 39 H 8.158390 6.875999 5.058448 4.652971 3.404579 40 H 6.950936 6.187925 5.914541 4.624443 3.405366 41 H 4.472438 3.771623 4.066815 2.666870 2.148453 42 H 2.698382 3.901786 6.112928 5.920515 7.114298 43 H 2.777342 3.505477 5.240666 5.412083 6.726027 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500432 13.749552 13.964539 12.959592 11.630837 33 H 9.535367 10.886266 11.441275 10.746804 9.377299 34 H 8.927055 10.207507 10.589830 9.768860 8.424973 35 H 11.122130 12.143700 12.059147 10.931336 9.791079 36 H 6.254359 7.325167 7.312270 6.219058 4.920520 37 H 2.886674 4.220067 5.268323 5.306648 4.317286 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320620 9.469737 9.576160 8.553777 7.267123 43 H 7.738719 8.987957 9.342332 8.528640 7.203485 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859958 4.163398 0.000000 34 H 11.975920 5.211657 3.837772 0.000000 35 H 13.263185 6.136684 7.332019 4.263156 0.000000 36 H 8.629113 6.780610 5.430799 4.509918 5.818789 37 H 6.600104 10.702231 7.246463 6.963582 10.042272 38 H 4.577256 12.504136 9.267429 8.838213 11.399774 39 H 2.671444 14.637295 11.605973 11.018087 13.107224 40 H 2.674208 13.299219 11.374056 10.289256 11.054652 41 H 4.595268 10.878908 8.945055 7.879087 8.937712 42 H 10.898839 4.583464 3.831373 4.534613 6.143608 43 H 10.716429 5.131479 2.763154 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611117 2.214121 0.000000 39 H 8.327166 4.662698 2.451956 0.000000 40 H 6.541636 6.332080 4.959925 4.304430 0.000000 41 H 4.109032 4.800554 4.301304 4.958711 2.479728 42 H 2.672822 7.088577 8.495651 10.404740 8.888820 43 H 3.319245 6.071379 7.703041 9.812227 9.057390 41 42 43 41 H 0.000000 42 H 6.523282 0.000000 43 H 6.685839 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278666447 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.77D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2009 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3216 1003. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000887 0.000000141 0.000000280 2 9 -0.000001273 -0.000001446 0.000000625 3 9 -0.000001328 -0.000000061 -0.000000568 4 8 0.000000105 -0.000000036 0.000000060 5 1 0.000000050 -0.000000344 0.000000326 6 7 -0.000000778 0.000000240 -0.000000539 7 7 -0.000001265 0.000000274 -0.000000768 8 7 -0.000000679 0.000000318 -0.000000583 9 7 0.000000426 0.000000120 0.000000041 10 7 0.000001745 0.000000444 0.000000351 11 6 -0.000001333 0.000000239 -0.000000729 12 6 -0.000000558 0.000000338 -0.000000434 13 6 -0.000000511 0.000000406 -0.000000508 14 6 -0.000000380 0.000000012 -0.000000143 15 6 -0.000000770 -0.000000428 0.000000037 16 6 -0.000000876 -0.000000750 0.000000217 17 6 -0.000001287 -0.000001113 0.000000372 18 6 -0.000001682 -0.000001164 0.000000159 19 6 -0.000001698 -0.000000710 -0.000000081 20 6 -0.000001237 -0.000000332 -0.000000157 21 6 -0.000000191 0.000000048 -0.000000159 22 6 0.000000313 0.000000128 0.000000043 23 6 0.000001217 0.000000192 0.000000349 24 6 0.000000893 0.000000209 0.000000272 25 6 0.000001114 0.000000265 0.000000240 26 6 0.000001641 0.000000343 0.000000393 27 6 0.000001810 0.000000417 0.000000443 28 6 0.000001445 0.000000340 0.000000271 29 6 0.000000879 0.000000261 0.000000168 30 6 0.000000737 0.000000189 0.000000106 31 6 0.000001569 0.000000419 0.000000374 32 1 -0.000001669 0.000000144 -0.000000829 33 1 -0.000000082 0.000000367 -0.000000330 34 1 -0.000000527 -0.000000778 0.000000399 35 1 -0.000002039 -0.000001401 0.000000298 36 1 -0.000000481 0.000000092 -0.000000272 37 1 0.000001647 0.000000205 0.000000524 38 1 0.000001937 0.000000332 0.000000510 39 1 0.000002212 0.000000427 0.000000582 40 1 0.000000606 0.000000265 0.000000042 41 1 0.000000320 0.000000180 -0.000000017 42 1 -0.000000771 0.000000532 -0.000000746 43 1 -0.000000137 0.000000678 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000018 Search for a local minimum. Step number 80 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 80 DE= 1.46D-11 DEPred=-2.19D-12 R=-6.64D+00 Trust test=-6.64D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00278 0.00433 0.00438 0.00655 Eigenvalues --- 0.01155 0.01518 0.01564 0.01690 0.01799 Eigenvalues --- 0.01835 0.01839 0.01937 0.02053 0.02072 Eigenvalues --- 0.02075 0.02109 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02194 0.02211 0.02218 0.02304 Eigenvalues --- 0.02372 0.02435 0.02484 0.02508 0.02533 Eigenvalues --- 0.02657 0.04004 0.04326 0.04762 0.05163 Eigenvalues --- 0.05524 0.06359 0.06572 0.07061 0.07321 Eigenvalues --- 0.07679 0.08394 0.09372 0.11972 0.12712 Eigenvalues --- 0.15216 0.15717 0.15819 0.15948 0.15960 Eigenvalues --- 0.15995 0.16007 0.16008 0.16038 0.16161 Eigenvalues --- 0.16241 0.16507 0.18826 0.21062 0.22033 Eigenvalues --- 0.22583 0.22952 0.23030 0.23669 0.23728 Eigenvalues --- 0.23852 0.24290 0.24727 0.24818 0.24973 Eigenvalues --- 0.25057 0.25247 0.25824 0.25945 0.26339 Eigenvalues --- 0.27543 0.28985 0.32216 0.33630 0.34342 Eigenvalues --- 0.34417 0.34854 0.34981 0.35244 0.35342 Eigenvalues --- 0.35370 0.35403 0.35450 0.35578 0.35816 Eigenvalues --- 0.35854 0.35962 0.36278 0.37061 0.40422 Eigenvalues --- 0.40689 0.41035 0.41345 0.42132 0.42490 Eigenvalues --- 0.43253 0.44429 0.44976 0.45633 0.46000 Eigenvalues --- 0.46498 0.46664 0.47071 0.47493 0.49029 Eigenvalues --- 0.49552 0.51392 0.51708 0.52449 0.52595 Eigenvalues --- 0.53655 0.54362 0.55422 0.56323 0.57159 Eigenvalues --- 0.60195 0.67007 1.27013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-5.59729765D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.37868434D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 -0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00001 -0.00001 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 -0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 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D82 -3.07376 0.00000 0.00000 0.00007 0.00007 -3.07369 D83 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00001 0.00001 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 0.00000 0.00000 -0.00001 -0.00001 3.13580 D94 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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=-8.020785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197568 5.351220 7.723071 2 9 0 -0.351433 7.412407 1.488936 3 9 0 2.969394 10.153668 4.811161 4 8 0 2.744487 5.923783 5.048023 5 1 0 1.798199 5.735790 4.992916 6 7 0 5.145896 6.096517 1.610937 7 7 0 4.904102 8.155160 2.515780 8 7 0 4.750338 7.200296 3.458166 9 7 0 1.890974 7.721233 8.747830 10 7 0 -0.116449 9.160984 15.935336 11 6 0 5.139603 7.442882 1.429941 12 6 0 4.892679 5.982984 2.900744 13 6 0 4.428724 7.546249 4.818435 14 6 0 2.933024 7.315287 5.139482 15 6 0 2.023391 8.094941 4.132472 16 6 0 1.200376 7.391792 3.247514 17 6 0 0.433769 8.101291 2.335443 18 6 0 0.406903 9.497985 2.325282 19 6 0 1.252967 10.178788 3.177275 20 6 0 2.057625 9.486818 4.038904 21 6 0 2.582342 7.838043 6.474527 22 6 0 2.215807 7.116937 7.596724 23 6 0 1.756125 5.499256 9.344245 24 6 0 1.640001 6.842448 9.726896 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061454 6.429077 12.131489 27 6 0 0.705835 6.899094 13.385349 28 6 0 0.549590 8.275696 13.592406 29 6 0 0.753381 9.173301 12.535707 30 6 0 1.108269 8.692874 11.286391 31 6 0 0.182265 8.764373 14.884826 32 1 0 5.319732 7.913504 0.472846 33 1 0 4.804459 5.067705 3.467809 34 1 0 1.182465 6.309122 3.206026 35 1 0 -0.322571 9.997922 1.688752 36 1 0 2.599805 8.915537 6.602659 37 1 0 1.593507 4.616949 9.948374 38 1 0 1.182746 5.360143 11.993193 39 1 0 0.549852 6.207027 14.205506 40 1 0 0.632097 10.238548 12.699455 41 1 0 1.267531 9.378793 10.462025 42 1 0 4.684205 8.594206 4.960707 43 1 0 5.018549 6.927899 5.499768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043461 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789773 4.946496 4.242477 0.000000 5 H 2.785882 4.439576 4.574098 0.966353 0.000000 6 N 6.826880 5.653943 5.607055 4.196446 4.772313 7 N 6.504098 5.406176 3.606370 4.006899 4.651471 8 N 5.303314 5.472744 3.704694 2.860170 3.635294 9 N 2.600210 7.603637 4.751535 4.200938 4.248525 10 N 9.343997 14.553736 11.586851 11.713156 11.624732 11 C 7.254937 5.491438 4.846733 4.597256 5.174353 12 C 5.560359 5.615796 4.974266 3.037933 3.743539 13 C 4.270027 5.826953 2.988030 2.349843 3.198103 14 C 3.327670 4.911575 2.857538 1.407194 1.950415 15 C 4.522250 3.618553 2.365142 2.464171 2.521243 16 C 5.018858 2.345450 3.633507 2.789473 2.479145 17 C 6.300827 1.344499 4.095220 4.176008 3.810436 18 C 7.038344 2.371536 3.629860 5.064834 4.817270 19 C 6.697906 3.616276 2.369882 4.881536 4.830534 20 C 5.540383 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800373 2.877276 2.392822 2.688776 22 C 1.770326 6.631976 4.189151 2.863390 2.976874 23 C 1.686710 8.355108 6.609419 4.428839 4.357957 24 C 2.559288 8.494390 6.074201 4.894456 4.864184 25 C 3.990159 9.714696 7.077528 6.353435 6.299856 26 C 4.678320 10.780868 8.432081 7.298179 7.209900 27 C 6.056613 11.954327 9.446303 8.638191 8.542802 28 C 6.761470 12.167625 9.300133 9.129926 9.053252 29 C 6.313116 11.240663 8.095705 8.401743 8.354748 30 C 5.005044 9.988015 6.893932 7.018711 6.987716 31 C 8.185462 13.474514 10.544048 10.554461 10.470599 32 H 8.299336 5.783222 5.418801 5.614546 6.129817 33 H 4.998351 5.999732 5.571272 2.733757 3.436551 34 H 4.727759 2.553131 4.533223 2.445680 1.975048 35 H 8.022216 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092567 2.208852 3.374674 3.653031 37 H 2.419920 9.119181 7.677192 5.200578 5.084316 38 H 4.389064 10.812258 8.817686 7.140877 7.037314 39 H 6.743095 12.805328 10.473007 9.421048 9.308719 40 H 7.148502 11.603023 8.227718 9.034590 9.001410 41 H 4.958647 9.327596 5.952229 6.590138 6.592741 42 H 4.932645 6.229566 2.322683 3.301710 4.062094 43 H 3.922618 6.719987 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010583 6.935826 6.035551 0.000000 10 N 15.565077 14.363221 13.535498 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011402 15.523674 12 C 1.319322 2.206055 1.346414 6.798540 14.321021 13 C 3.592228 2.428781 1.439948 4.680912 12.118229 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303909 2.948104 4.632355 12.042548 16 C 4.463547 3.851721 3.561359 5.553280 12.878078 17 C 5.171862 4.474293 4.550282 6.586850 13.652208 18 C 5.876932 4.697262 5.042641 6.827037 13.624282 19 C 5.854336 4.226516 4.602382 6.121904 12.871649 20 C 5.189083 3.492228 3.579964 5.031802 12.097845 21 C 5.767081 4.600306 3.769000 2.378978 9.926759 22 C 6.742130 5.841304 4.853706 1.340050 8.896628 23 C 8.464710 7.974430 6.819442 2.304578 7.768994 24 C 8.872232 8.023576 7.007085 1.339337 6.856052 25 C 10.294589 9.331480 8.370359 2.436389 5.385378 26 C 11.290494 10.497960 9.456700 3.715766 4.829081 27 C 12.609323 11.719671 10.723698 4.856650 3.506385 28 C 13.016545 11.902435 11.022957 5.057337 2.591653 29 C 12.170102 10.893302 10.112871 4.213150 3.509164 30 C 10.800828 9.571891 8.762052 2.828605 4.830296 31 C 14.420513 13.253686 12.404926 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959280 16.437667 33 H 2.150117 3.232440 2.133300 6.588491 14.014617 34 H 4.277650 4.211280 3.686121 5.762606 13.109372 35 H 6.717972 5.603379 6.057387 7.740392 14.272635 36 H 6.272698 4.752951 4.177880 2.555496 9.723021 37 H 9.182670 8.872566 7.665642 3.341612 7.708173 38 H 11.137327 10.558503 9.431892 4.075380 5.628036 39 H 13.407423 12.625546 11.581709 5.820452 3.487425 40 H 12.668308 11.238229 10.563727 4.851494 3.491760 41 H 10.205724 8.824100 8.119719 2.464681 5.649777 42 H 4.203875 2.493749 2.050607 4.786076 11.992081 43 H 3.978746 3.228537 2.077084 4.578319 11.842971 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769659 2.560709 1.565043 0.000000 16 C 4.338628 3.967126 3.593589 2.566605 1.398186 17 C 4.837180 4.968769 4.736347 3.837539 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064020 5.561362 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832572 5.523017 3.577737 2.567447 3.604796 23 C 8.823935 7.182664 5.640561 4.728963 5.828515 24 C 9.024811 7.610187 5.689052 4.789557 5.745721 25 C 10.388012 9.035292 7.007977 6.158270 7.019680 26 C 11.497053 10.004195 8.128182 7.292208 8.227070 27 C 12.762672 11.326776 9.363265 8.551486 9.422405 28 C 13.026410 11.765652 9.620932 8.834878 9.575756 29 C 12.065295 10.961041 8.701249 7.931406 8.566804 30 C 10.722115 9.590846 7.360341 6.558351 7.236955 31 C 14.399843 13.173547 10.993110 10.229284 10.929364 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483172 3.737011 3.829954 2.795546 2.180507 35 H 6.035773 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665981 37 H 9.650098 7.900612 6.552521 5.674572 6.790135 38 H 11.470695 9.839927 8.172674 7.338898 8.365210 39 H 13.631149 12.112307 10.244817 9.439308 10.353818 40 H 12.455333 11.501179 9.152778 8.425730 8.940020 41 H 10.015949 9.046888 6.723204 5.946544 6.502525 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670941 4.970331 4.256548 2.987649 22 C 4.474625 5.641427 6.060498 5.462007 4.277784 23 C 6.407861 7.592267 8.189999 7.757751 6.643658 24 C 6.517472 7.594292 7.959668 7.360604 6.286521 25 C 7.820777 8.806688 9.051022 8.393186 7.398456 26 C 8.937064 9.957550 10.296034 9.709528 8.708160 27 C 10.161841 11.118440 11.365240 10.735945 9.791816 28 C 10.402960 11.258910 11.334127 10.610912 9.747326 29 C 9.468057 10.261420 10.221460 9.425542 8.602034 30 C 8.144006 8.995798 9.024500 8.245401 7.352393 31 C 11.762124 12.569405 12.582957 11.841188 11.030545 32 H 4.994003 5.232319 5.484341 5.383682 5.082660 33 H 4.294103 5.439469 6.345963 6.230624 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263320 8.452357 9.129298 8.769139 7.671561 38 H 8.978575 10.067125 10.544771 10.047123 9.003642 39 H 11.041034 12.020820 12.328446 11.742706 10.788429 40 H 9.887677 10.583948 10.403010 9.542587 8.809221 41 H 7.483438 8.268525 8.182999 7.328559 6.472433 42 H 4.064221 5.020077 5.104664 4.179105 2.923251 43 H 4.457161 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024906 4.729669 3.019248 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470387 5.546248 4.968855 3.756113 2.421037 30 C 5.104670 4.162194 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620880 5.694122 4.223440 32 H 6.596907 7.811435 9.860508 10.016238 11.359707 33 H 4.653271 5.286625 6.634084 7.234617 8.680098 34 H 3.870447 4.582422 6.217934 6.558622 7.926478 35 H 6.000604 7.046104 9.119515 8.855533 9.882843 36 H 1.085226 2.090594 4.460837 3.870372 4.926530 37 H 4.839509 3.488187 1.081611 2.236976 2.941647 38 H 6.209230 4.845873 2.713861 2.746346 2.166696 39 H 8.158386 6.875997 5.058447 4.652970 3.404579 40 H 6.950943 6.187929 5.914538 4.624443 3.405366 41 H 4.472446 3.771627 4.066812 2.666870 2.148453 42 H 2.698381 3.901782 6.112919 5.920506 7.114289 43 H 2.777340 3.505470 5.240652 5.412070 6.726013 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500416 13.749538 13.964537 12.959601 11.630846 33 H 9.535343 10.886243 11.441266 10.746809 9.377307 34 H 8.927089 10.207539 10.589845 9.768857 8.424967 35 H 11.122182 12.143753 12.059175 10.931336 9.791073 36 H 6.254355 7.325165 7.312273 6.219066 4.920528 37 H 2.886673 4.220065 5.268317 5.306642 4.317280 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320590 9.469711 9.576154 8.553792 7.267140 43 H 7.738678 8.987920 9.342319 8.528653 7.203501 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859950 4.163398 0.000000 34 H 11.975935 5.211650 3.837771 0.000000 35 H 13.263215 6.136678 7.332020 4.263156 0.000000 36 H 8.629116 6.780611 5.430800 4.509919 5.818790 37 H 6.600098 10.702227 7.246455 6.963595 10.042289 38 H 4.577257 12.504108 9.267389 8.838262 11.399846 39 H 2.671444 14.637274 11.605941 11.018130 13.107294 40 H 2.674208 13.299238 11.374072 10.289242 11.054631 41 H 4.595268 10.878929 8.945076 7.879063 8.937676 42 H 10.898833 4.583464 3.831372 4.534611 6.143607 43 H 10.716417 5.131479 2.763153 4.512170 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611108 2.214125 0.000000 39 H 8.327161 4.662697 2.451957 0.000000 40 H 6.541648 6.332072 4.959926 4.304430 0.000000 41 H 4.109047 4.800548 4.301304 4.958711 2.479728 42 H 2.672823 7.088569 8.495602 10.404702 8.888851 43 H 3.319246 6.071367 7.702975 9.812175 9.057420 41 42 43 41 H 0.000000 42 H 6.523323 0.000000 43 H 6.685881 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168474 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5276975611 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000063 0.000036 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2839 1372. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1934 13. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000867 0.000000124 0.000000291 2 9 -0.000001282 -0.000001458 0.000000625 3 9 -0.000001320 -0.000000039 -0.000000532 4 8 0.000000067 -0.000000024 0.000000035 5 1 0.000000072 -0.000000359 0.000000326 6 7 -0.000000922 0.000000245 -0.000000609 7 7 -0.000001218 0.000000264 -0.000000736 8 7 -0.000000773 0.000000344 -0.000000612 9 7 0.000000404 0.000000167 0.000000024 10 7 0.000001734 0.000000443 0.000000349 11 6 -0.000001266 0.000000199 -0.000000698 12 6 -0.000000401 0.000000360 -0.000000421 13 6 -0.000000558 0.000000425 -0.000000545 14 6 -0.000000341 0.000000014 -0.000000159 15 6 -0.000000835 -0.000000429 -0.000000002 16 6 -0.000000814 -0.000000738 0.000000272 17 6 -0.000001249 -0.000001047 0.000000361 18 6 -0.000001683 -0.000001102 0.000000224 19 6 -0.000001746 -0.000000808 -0.000000137 20 6 -0.000001246 -0.000000361 -0.000000210 21 6 -0.000000173 0.000000096 -0.000000215 22 6 0.000000294 0.000000059 0.000000120 23 6 0.000001269 0.000000186 0.000000326 24 6 0.000000911 0.000000177 0.000000288 25 6 0.000001094 0.000000277 0.000000233 26 6 0.000001630 0.000000327 0.000000386 27 6 0.000001775 0.000000369 0.000000454 28 6 0.000001436 0.000000331 0.000000289 29 6 0.000000911 0.000000302 0.000000155 30 6 0.000000759 0.000000190 0.000000091 31 6 0.000001586 0.000000428 0.000000397 32 1 -0.000001680 0.000000141 -0.000000817 33 1 -0.000000079 0.000000360 -0.000000317 34 1 -0.000000531 -0.000000770 0.000000409 35 1 -0.000002009 -0.000001426 0.000000321 36 1 -0.000000480 0.000000110 -0.000000263 37 1 0.000001645 0.000000198 0.000000505 38 1 0.000001901 0.000000343 0.000000533 39 1 0.000002200 0.000000430 0.000000572 40 1 0.000000620 0.000000272 0.000000047 41 1 0.000000336 0.000000182 -0.000000002 42 1 -0.000000770 0.000000520 -0.000000750 43 1 -0.000000135 0.000000679 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002200 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000021 Search for a local minimum. Step number 81 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 81 DE= -1.50D-11 DEPred=-8.02D-12 R= 1.87D+00 Trust test= 1.87D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 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 --- 0.00085 0.00282 0.00413 0.00436 0.00645 Eigenvalues --- 0.01155 0.01517 0.01564 0.01691 0.01800 Eigenvalues --- 0.01816 0.01837 0.01920 0.02051 0.02073 Eigenvalues --- 0.02075 0.02115 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02195 0.02211 0.02218 0.02303 Eigenvalues --- 0.02384 0.02444 0.02488 0.02509 0.02532 Eigenvalues --- 0.02647 0.03995 0.04317 0.04761 0.05163 Eigenvalues --- 0.05524 0.06351 0.06566 0.07111 0.07320 Eigenvalues --- 0.07680 0.08395 0.09355 0.11991 0.12721 Eigenvalues --- 0.15247 0.15704 0.15819 0.15945 0.15958 Eigenvalues --- 0.15997 0.16007 0.16009 0.16034 0.16151 Eigenvalues --- 0.16230 0.16509 0.18855 0.21013 0.22035 Eigenvalues --- 0.22584 0.22972 0.23028 0.23655 0.23704 Eigenvalues --- 0.23849 0.24284 0.24728 0.24805 0.24953 Eigenvalues --- 0.25051 0.25255 0.25829 0.25947 0.26342 Eigenvalues --- 0.27525 0.28978 0.32215 0.33623 0.34322 Eigenvalues --- 0.34419 0.34839 0.34983 0.35241 0.35340 Eigenvalues --- 0.35369 0.35403 0.35448 0.35578 0.35800 Eigenvalues --- 0.35850 0.35960 0.36180 0.36999 0.40412 Eigenvalues --- 0.40676 0.40977 0.41327 0.42133 0.42491 Eigenvalues --- 0.43258 0.44412 0.44889 0.45637 0.45916 Eigenvalues --- 0.46479 0.46665 0.47075 0.47511 0.49001 Eigenvalues --- 0.49542 0.51370 0.51674 0.52447 0.52503 Eigenvalues --- 0.53622 0.54410 0.55400 0.56374 0.57215 Eigenvalues --- 0.60193 0.66952 1.27012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-9.22884173D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49197658D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 -0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00001 0.00001 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 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1.02222 D45 0.09492 -0.00000 0.00000 -0.00001 -0.00001 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00001 -0.00001 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22540 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00001 0.00001 -3.11467 D73 -3.06895 -0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00001 -0.00001 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00001 -0.00001 0.00250 D79 -3.08499 -0.00000 0.00000 -0.00007 -0.00007 -3.08507 D80 0.05692 -0.00000 0.00000 -0.00007 -0.00007 0.05684 D81 0.06758 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-0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 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 0.000048 0.000004 NO Predicted change in Energy=-1.124046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197596 5.351218 7.723077 2 9 0 -0.351447 7.412370 1.488960 3 9 0 2.969377 10.153669 4.811157 4 8 0 2.744513 5.923782 5.048027 5 1 0 1.798227 5.735779 4.992922 6 7 0 5.145897 6.096536 1.610927 7 7 0 4.904095 8.155179 2.515770 8 7 0 4.750342 7.200314 3.458157 9 7 0 1.890983 7.721231 8.747830 10 7 0 -0.116465 9.160993 15.935327 11 6 0 5.139595 7.442901 1.429930 12 6 0 4.892688 5.983002 2.900736 13 6 0 4.428731 7.546266 4.818428 14 6 0 2.933035 7.315288 5.139483 15 6 0 2.023389 8.094932 4.132478 16 6 0 1.200374 7.391773 3.247527 17 6 0 0.433755 8.101263 2.335459 18 6 0 0.406875 9.497957 2.325295 19 6 0 1.252939 10.178769 3.177281 20 6 0 2.057609 9.486808 4.038907 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215823 7.116935 7.596727 23 6 0 1.756147 5.499254 9.344249 24 6 0 1.640010 6.842446 9.726897 25 6 0 1.265422 7.317471 11.067666 26 6 0 1.061370 6.429073 12.131468 27 6 0 0.705746 6.899091 13.385325 28 6 0 0.549583 8.275701 13.592401 29 6 0 0.753459 9.173309 12.535721 30 6 0 1.108351 8.692879 11.286407 31 6 0 0.182253 8.764379 14.884819 32 1 0 5.319716 7.913524 0.472835 33 1 0 4.804478 5.067724 3.467802 34 1 0 1.182472 6.309103 3.206042 35 1 0 -0.322607 9.997886 1.688769 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593539 4.616946 9.948378 38 1 0 1.182591 5.360132 11.993158 39 1 0 0.549696 6.207021 14.205467 40 1 0 0.632237 10.238562 12.699483 41 1 0 1.267677 9.378802 10.462057 42 1 0 4.684202 8.594226 4.960696 43 1 0 5.018567 6.927924 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785880 4.439573 4.574099 0.966353 0.000000 6 N 6.826884 5.653945 5.607052 4.196444 4.772308 7 N 6.504104 5.406184 3.606369 4.006900 4.651472 8 N 5.303320 5.472747 3.704692 2.860170 3.635292 9 N 2.600210 7.603623 4.751535 4.200938 4.248524 10 N 9.343999 14.553708 11.586845 11.713156 11.624730 11 C 7.254942 5.491445 4.846731 4.597256 5.174352 12 C 5.560364 5.615796 4.974263 3.037931 3.743535 13 C 4.270033 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464172 2.521242 16 C 5.018850 2.345450 3.633508 2.789473 2.479143 17 C 6.300818 1.344499 4.095220 4.176009 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817269 19 C 6.697901 3.616276 2.369882 4.881537 4.830534 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809129 5.800370 2.877277 2.392823 2.688778 22 C 1.770325 6.631967 4.189152 2.863390 2.976874 23 C 1.686710 8.355091 6.609420 4.428839 4.357954 24 C 2.559289 8.494371 6.074201 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353435 6.299853 26 C 4.678321 10.780812 8.432085 7.298180 7.209885 27 C 6.056615 11.954273 9.446304 8.638191 8.542789 28 C 6.761472 12.167600 9.300130 9.129927 9.053250 29 C 6.313118 11.240670 8.095696 8.401743 8.354757 30 C 5.005045 9.988028 6.893924 7.018712 6.987727 31 C 8.185464 13.474487 10.544043 10.554461 10.470597 32 H 8.299341 5.783231 5.418799 5.614546 6.129816 33 H 4.998357 5.999729 5.571269 2.733753 3.436544 34 H 4.727751 2.553131 4.533223 2.445680 1.975043 35 H 8.022207 2.593386 4.539904 6.106567 5.794905 36 H 3.757855 6.092566 2.208854 3.374674 3.653033 37 H 2.419919 9.119163 7.677192 5.200578 5.084312 38 H 4.389067 10.812176 8.817695 7.140879 7.037288 39 H 6.743097 12.805252 10.473011 9.421049 9.308699 40 H 7.148503 11.603053 8.227705 9.034590 9.001426 41 H 4.958648 9.327641 5.952216 6.590139 6.592764 42 H 4.932651 6.229567 2.322681 3.301710 4.062093 43 H 3.922629 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387383 2.478443 3.777675 11.369095 15 C 4.483510 3.303913 2.948104 4.632349 12.042537 16 C 4.463547 3.851728 3.561361 5.553271 12.878061 17 C 5.171862 4.474300 4.550284 6.586838 13.652186 18 C 5.876930 4.697267 5.042642 6.827026 13.624258 19 C 5.854333 4.226518 4.602381 6.121896 12.871630 20 C 5.189080 3.492229 3.579963 5.031798 12.097833 21 C 5.767081 4.600307 3.769001 2.378978 9.926757 22 C 6.742132 5.841308 4.853709 1.340050 8.896628 23 C 8.464716 7.974436 6.819449 2.304577 7.768997 24 C 8.872237 8.023582 7.007092 1.339337 6.856053 25 C 10.294595 9.331485 8.370365 2.436388 5.385379 26 C 11.290514 10.497981 9.456724 3.715768 4.829081 27 C 12.609341 11.719689 10.723719 4.856651 3.506385 28 C 13.016550 11.902438 11.022963 5.057336 2.591653 29 C 12.170093 10.893291 10.112860 4.213147 3.509165 30 C 10.800819 9.571879 8.762040 2.828601 4.830296 31 C 14.420518 13.253689 12.404931 6.455272 1.161939 32 H 2.151026 2.098744 3.121699 8.959283 16.437668 33 H 2.150117 3.232440 2.133300 6.588494 14.014625 34 H 4.277652 4.211288 3.686124 5.762596 13.109356 35 H 6.717970 5.603384 6.057388 7.740380 14.272606 36 H 6.272696 4.752951 4.177879 2.555496 9.723017 37 H 9.182675 8.872572 7.665648 3.341613 7.708179 38 H 11.137361 10.558540 9.431933 4.075385 5.628035 39 H 13.407450 12.625574 11.581741 5.820454 3.487425 40 H 12.668290 11.238206 10.563704 4.851490 3.491761 41 H 10.205702 8.824073 8.119690 2.464675 5.649777 42 H 4.203875 2.493748 2.050606 4.786081 11.992087 43 H 3.978747 3.228536 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318099 3.259941 1.547105 0.000000 15 C 4.176080 3.769657 2.560710 1.565043 0.000000 16 C 4.338633 3.967126 3.593590 2.566605 1.398186 17 C 4.837184 4.968768 4.736348 3.837540 2.399219 18 C 5.236752 5.727875 5.118607 4.366370 2.801340 19 C 5.064020 5.561359 4.439492 3.856486 2.418341 20 C 4.525810 4.648630 3.161579 2.587111 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523020 3.577742 2.567447 3.604793 23 C 8.823941 7.182672 5.640570 4.728964 5.828509 24 C 9.024816 7.610193 5.689060 4.789558 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019672 26 C 11.497072 10.004219 8.128210 7.292212 8.227053 27 C 12.762689 11.326797 9.363290 8.551488 9.422389 28 C 13.026414 11.765659 9.620939 8.834877 9.575746 29 C 12.065285 10.961032 8.701237 7.931402 8.566803 30 C 10.722104 9.590836 7.360327 6.558346 7.236957 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275580 4.928658 33 H 3.147490 1.080315 2.847551 3.368733 4.164161 34 H 4.483179 3.737012 3.829956 2.795546 2.180507 35 H 6.035776 6.692343 6.195193 5.450043 3.885440 36 H 5.947798 5.249885 2.898852 2.193792 2.665981 37 H 9.650103 7.900618 6.552528 5.674572 6.790129 38 H 11.470728 9.839966 8.172721 7.338907 8.365188 39 H 13.631175 12.112338 10.244853 9.439313 10.353796 40 H 12.455313 11.501160 9.152752 8.425723 8.940024 41 H 10.015926 9.046863 6.723169 5.946536 6.502537 42 H 3.741556 3.332475 1.087991 2.175829 2.831106 43 H 4.104066 2.768329 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970329 4.256547 2.987649 22 C 4.474618 5.641419 6.060491 5.462003 4.277782 23 C 6.407849 7.592253 8.189986 7.757743 6.643653 24 C 6.517459 7.594276 7.959653 7.360595 6.286516 25 C 7.820762 8.806670 9.051004 8.393173 7.398449 26 C 8.937030 9.957505 10.295991 9.709499 8.708145 27 C 10.161808 11.118396 11.365197 10.735915 9.791800 28 C 10.402945 11.258889 11.334105 10.610895 9.747316 29 C 9.468060 10.261425 10.221464 9.425542 8.602032 30 C 8.144012 8.995808 9.024508 8.245405 7.352393 31 C 11.762107 12.569383 12.582934 11.841170 11.030534 32 H 4.994009 5.232326 5.484345 5.383683 5.082660 33 H 4.294100 5.439465 6.345959 6.230619 5.234478 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891406 2.682007 37 H 7.263308 8.452343 9.129285 8.769130 7.671556 38 H 8.978527 10.067061 10.544710 10.047085 9.003623 39 H 11.040990 12.020761 12.328388 11.742667 10.788409 40 H 9.887692 10.583971 10.403032 9.542598 8.809223 41 H 7.483465 8.268562 8.183035 7.328582 6.472443 42 H 4.064221 5.020078 5.104663 4.179104 2.923249 43 H 4.457163 5.692980 6.160356 5.490159 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222354 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216440 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793529 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596908 7.811437 9.860513 10.016243 11.359711 33 H 4.653269 5.286627 6.634092 7.234623 8.680105 34 H 3.870444 4.582415 6.217922 6.558609 7.926464 35 H 6.000602 7.046096 9.119500 8.855516 9.882822 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845878 2.713861 2.746348 2.166697 39 H 8.158390 6.876000 5.058448 4.652971 3.404579 40 H 6.950935 6.187925 5.914542 4.624443 3.405366 41 H 4.472437 3.771623 4.066815 2.666869 2.148453 42 H 2.698382 3.901787 6.112928 5.920516 7.114298 43 H 2.777341 3.505477 5.240666 5.412084 6.726027 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500433 13.749553 13.964539 12.959591 11.630836 33 H 9.535368 10.886266 11.441274 10.746802 9.377297 34 H 8.927054 10.207506 10.589831 9.768861 8.424974 35 H 11.122130 12.143700 12.059149 10.931341 9.791084 36 H 6.254360 7.325168 7.312270 6.219057 4.920520 37 H 2.886674 4.220068 5.268323 5.306649 4.317287 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320623 9.469740 9.576160 8.553776 7.267122 43 H 7.738722 8.987959 9.342332 8.528638 7.203482 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859957 4.163398 0.000000 34 H 11.975920 5.211658 3.837768 0.000000 35 H 13.263187 6.136682 7.332016 4.263156 0.000000 36 H 8.629112 6.780611 5.430798 4.509918 5.818790 37 H 6.600104 10.702231 7.246461 6.963582 10.042274 38 H 4.577256 12.504138 9.267431 8.838211 11.399773 39 H 2.671444 14.637296 11.605974 11.018085 13.107223 40 H 2.674208 13.299218 11.374054 10.289259 11.054659 41 H 4.595268 10.878907 8.945052 7.879091 8.937720 42 H 10.898839 4.583463 3.831373 4.534612 6.143606 43 H 10.716429 5.131478 2.763156 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611118 2.214121 0.000000 39 H 8.327167 4.662698 2.451956 0.000000 40 H 6.541635 6.332080 4.959925 4.304430 0.000000 41 H 4.109031 4.800555 4.301304 4.958711 2.479727 42 H 2.672821 7.088577 8.495655 10.404743 8.888818 43 H 3.319244 6.071379 7.703046 9.812230 9.057386 41 42 43 41 H 0.000000 42 H 6.523279 0.000000 43 H 6.685834 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278556928 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.55D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2009 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2155 1856. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000885 0.000000164 0.000000322 2 9 -0.000001272 -0.000001450 0.000000605 3 9 -0.000001339 -0.000000094 -0.000000592 4 8 0.000000149 -0.000000033 0.000000048 5 1 0.000000017 -0.000000335 0.000000331 6 7 -0.000000718 0.000000249 -0.000000578 7 7 -0.000001283 0.000000238 -0.000000800 8 7 -0.000000627 0.000000294 -0.000000578 9 7 0.000000453 0.000000108 -0.000000004 10 7 0.000001760 0.000000438 0.000000336 11 6 -0.000001357 0.000000277 -0.000000742 12 6 -0.000000615 0.000000378 -0.000000389 13 6 -0.000000547 0.000000374 -0.000000460 14 6 -0.000000416 0.000000085 -0.000000169 15 6 -0.000000706 -0.000000540 0.000000118 16 6 -0.000000891 -0.000000701 0.000000182 17 6 -0.000001284 -0.000001080 0.000000392 18 6 -0.000001655 -0.000001225 0.000000141 19 6 -0.000001732 -0.000000672 -0.000000090 20 6 -0.000001213 -0.000000297 -0.000000120 21 6 -0.000000194 0.000000016 -0.000000219 22 6 0.000000305 0.000000159 0.000000079 23 6 0.000001209 0.000000192 0.000000296 24 6 0.000000856 0.000000199 0.000000352 25 6 0.000001127 0.000000290 0.000000228 26 6 0.000001654 0.000000352 0.000000360 27 6 0.000001810 0.000000484 0.000000468 28 6 0.000001464 0.000000308 0.000000233 29 6 0.000000858 0.000000251 0.000000216 30 6 0.000000744 0.000000136 0.000000078 31 6 0.000001542 0.000000431 0.000000401 32 1 -0.000001661 0.000000139 -0.000000845 33 1 -0.000000090 0.000000359 -0.000000316 34 1 -0.000000542 -0.000000782 0.000000409 35 1 -0.000002060 -0.000001402 0.000000305 36 1 -0.000000486 0.000000099 -0.000000266 37 1 0.000001651 0.000000192 0.000000535 38 1 0.000001947 0.000000316 0.000000498 39 1 0.000002215 0.000000428 0.000000585 40 1 0.000000601 0.000000260 0.000000044 41 1 0.000000316 0.000000186 -0.000000028 42 1 -0.000000749 0.000000542 -0.000000749 43 1 -0.000000125 0.000000668 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002215 RMS 0.000000776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000034 Search for a local minimum. Step number 82 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 82 DE= 1.55D-11 DEPred=-1.12D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00075 0.00275 0.00435 0.00440 0.00659 Eigenvalues --- 0.01155 0.01516 0.01562 0.01689 0.01798 Eigenvalues --- 0.01828 0.01838 0.01945 0.02055 0.02072 Eigenvalues --- 0.02076 0.02109 0.02138 0.02144 0.02178 Eigenvalues --- 0.02184 0.02194 0.02211 0.02218 0.02303 Eigenvalues --- 0.02372 0.02439 0.02485 0.02508 0.02534 Eigenvalues --- 0.02662 0.04012 0.04322 0.04763 0.05163 Eigenvalues --- 0.05523 0.06367 0.06576 0.07061 0.07326 Eigenvalues --- 0.07680 0.08393 0.09374 0.11943 0.12706 Eigenvalues --- 0.15203 0.15719 0.15821 0.15950 0.15960 Eigenvalues --- 0.15995 0.16007 0.16008 0.16038 0.16160 Eigenvalues --- 0.16244 0.16521 0.18835 0.21056 0.22033 Eigenvalues --- 0.22583 0.22949 0.23030 0.23668 0.23736 Eigenvalues --- 0.23849 0.24296 0.24733 0.24816 0.24976 Eigenvalues --- 0.25060 0.25251 0.25826 0.25945 0.26329 Eigenvalues --- 0.27551 0.28995 0.32215 0.33634 0.34341 Eigenvalues --- 0.34424 0.34857 0.34983 0.35245 0.35342 Eigenvalues --- 0.35370 0.35402 0.35450 0.35578 0.35818 Eigenvalues --- 0.35854 0.35962 0.36293 0.37072 0.40424 Eigenvalues --- 0.40706 0.41071 0.41341 0.42151 0.42491 Eigenvalues --- 0.43263 0.44419 0.44974 0.45633 0.46013 Eigenvalues --- 0.46492 0.46664 0.47073 0.47494 0.49057 Eigenvalues --- 0.49550 0.51424 0.51707 0.52450 0.52659 Eigenvalues --- 0.53665 0.54347 0.55409 0.56292 0.57160 Eigenvalues --- 0.60200 0.67048 1.27003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.67746806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46019 0.53981 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 0.00000 3.34543 R2 3.18742 -0.00000 -0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 -0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 -0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 -0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 0.00000 2.53233 R14 2.53098 0.00000 -0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 -0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 -0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 -0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 -0.00000 0.00000 0.00000 2.58326 R31 2.61416 -0.00000 -0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 -0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 -0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 -0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 -0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 -0.00000 0.00000 0.00000 1.55455 A2 1.90421 -0.00000 -0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 -0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 -0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 -0.00000 0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 -0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 -0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 -0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 -0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 -0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 -0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 -0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 -0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 -0.00000 -0.00000 -0.00000 1.95295 A23 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D59 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 -0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 -0.00000 -0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 -0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 -0.00000 -0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 -0.00000 -0.00000 -0.00000 -0.04451 D71 0.08478 0.00000 -0.00000 0.00000 -0.00000 0.08477 D72 -3.11467 -0.00000 -0.00000 0.00000 -0.00000 -3.11467 D73 -3.06895 0.00000 -0.00000 0.00000 -0.00000 -3.06895 D74 0.01479 0.00000 -0.00000 0.00000 -0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D76 3.13654 0.00000 -0.00000 -0.00000 -0.00000 3.13654 D77 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-0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D97 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 -0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.219648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197582 5.351219 7.723074 2 9 0 -0.351442 7.412391 1.488950 3 9 0 2.969389 10.153668 4.811159 4 8 0 2.744500 5.923782 5.048024 5 1 0 1.798214 5.735785 4.992919 6 7 0 5.145897 6.096525 1.610932 7 7 0 4.904097 8.155168 2.515774 8 7 0 4.750341 7.200304 3.458161 9 7 0 1.890979 7.721232 8.747829 10 7 0 -0.116459 9.160989 15.935330 11 6 0 5.139598 7.442890 1.429934 12 6 0 4.892685 5.982992 2.900740 13 6 0 4.428729 7.546256 4.818431 14 6 0 2.933031 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132476 16 6 0 1.200374 7.391784 3.247522 17 6 0 0.433761 8.101279 2.335453 18 6 0 0.406888 9.497973 2.325292 19 6 0 1.252953 10.178780 3.177281 20 6 0 2.057618 9.486813 4.038907 21 6 0 2.582350 7.838042 6.474528 22 6 0 2.215816 7.116936 7.596725 23 6 0 1.756136 5.499255 9.344247 24 6 0 1.640006 6.842447 9.726896 25 6 0 1.265420 7.317472 11.067666 26 6 0 1.061415 6.429076 12.131478 27 6 0 0.705793 6.899093 13.385337 28 6 0 0.549585 8.275699 13.592402 29 6 0 0.753416 9.173305 12.535712 30 6 0 1.108306 8.692877 11.286397 31 6 0 0.182258 8.764376 14.884821 32 1 0 5.319722 7.913512 0.472839 33 1 0 4.804472 5.067713 3.467806 34 1 0 1.182467 6.309114 3.206035 35 1 0 -0.322591 9.997907 1.688766 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593522 4.616947 9.948375 38 1 0 1.182674 5.360138 11.993177 39 1 0 0.549779 6.207025 14.205487 40 1 0 0.632160 10.238555 12.699467 41 1 0 1.267598 9.378797 10.462038 42 1 0 4.684206 8.594214 4.960701 43 1 0 5.018559 6.927909 5.499763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043454 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439575 4.574098 0.966353 0.000000 6 N 6.826882 5.653947 5.607054 4.196445 4.772311 7 N 6.504101 5.406180 3.606368 4.006898 4.651470 8 N 5.303317 5.472747 3.704693 2.860170 3.635293 9 N 2.600210 7.603628 4.751535 4.200939 4.248524 10 N 9.343998 14.553718 11.586848 11.713157 11.624730 11 C 7.254940 5.491442 4.846731 4.597255 5.174352 12 C 5.560362 5.615799 4.974265 3.037933 3.743539 13 C 4.270030 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018853 2.345450 3.633507 2.789473 2.479144 17 C 6.300821 1.344499 4.095220 4.176008 3.810435 18 C 7.038338 2.371536 3.629860 5.064834 4.817269 19 C 6.697903 3.616276 2.369882 4.881536 4.830533 20 C 5.540381 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800371 2.877276 2.392823 2.688777 22 C 1.770325 6.631970 4.189152 2.863390 2.976873 23 C 1.686710 8.355098 6.609419 4.428839 4.357955 24 C 2.559289 8.494378 6.074201 4.894456 4.864182 25 C 3.990160 9.714682 7.077528 6.353436 6.299854 26 C 4.678320 10.780838 8.432083 7.298180 7.209893 27 C 6.056614 11.954298 9.446304 8.638192 8.542795 28 C 6.761471 12.167609 9.300132 9.129927 9.053250 29 C 6.313117 11.240662 8.095701 8.401743 8.354752 30 C 5.005045 9.988016 6.893928 7.018712 6.987720 31 C 8.185463 13.474497 10.544046 10.554461 10.470597 32 H 8.299338 5.783226 5.418799 5.614545 6.129816 33 H 4.998355 5.999736 5.571271 2.733757 3.436550 34 H 4.727754 2.553131 4.533223 2.445680 1.975046 35 H 8.022209 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092565 2.208853 3.374674 3.653031 37 H 2.419920 9.119170 7.677192 5.200578 5.084313 38 H 4.389066 10.812217 8.817690 7.140878 7.037301 39 H 6.743096 12.805289 10.473009 9.421049 9.308709 40 H 7.148502 11.603032 8.227712 9.034590 9.001416 41 H 4.958647 9.327612 5.952223 6.590138 6.592750 42 H 4.932648 6.229567 2.322682 3.301710 4.062094 43 H 3.922623 6.719989 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035554 0.000000 10 N 15.565080 14.363223 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798542 14.321025 13 C 3.592228 2.428781 1.439948 4.680915 12.118232 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483512 3.303910 2.948105 4.632351 12.042541 16 C 4.463549 3.851724 3.561361 5.553274 12.878067 17 C 5.171866 4.474296 4.550284 6.586842 13.652193 18 C 5.876935 4.697265 5.042644 6.827029 13.624265 19 C 5.854337 4.226517 4.602383 6.121897 12.871636 20 C 5.189083 3.492228 3.579964 5.031799 12.097837 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841306 4.853708 1.340050 8.896628 23 C 8.464714 7.974433 6.819446 2.304577 7.768995 24 C 8.872235 8.023579 7.007089 1.339337 6.856053 25 C 10.294593 9.331483 8.370363 2.436388 5.385378 26 C 11.290504 10.497970 9.456712 3.715767 4.829081 27 C 12.609332 11.719680 10.723709 4.856651 3.506385 28 C 13.016548 11.902437 11.022961 5.057337 2.591653 29 C 12.170098 10.893297 10.112867 4.213149 3.509165 30 C 10.800825 9.571886 8.762047 2.828603 4.830296 31 C 14.420516 13.253688 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762600 13.109362 35 H 6.717976 5.603382 6.057390 7.740382 14.272614 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872569 7.665646 3.341613 7.708176 38 H 11.137343 10.558520 9.431912 4.075382 5.628036 39 H 13.407436 12.625560 11.581725 5.820453 3.487425 40 H 12.668301 11.238218 10.563717 4.851492 3.491760 41 H 10.205714 8.824088 8.119706 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786079 11.992085 43 H 3.978746 3.228538 2.077084 4.578324 11.842978 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967129 3.593590 2.566605 1.398186 17 C 4.837183 4.968772 4.736348 3.837539 2.399219 18 C 5.236752 5.727880 5.118607 4.366369 2.801340 19 C 5.064022 5.561363 4.439494 3.856486 2.418341 20 C 4.525810 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832573 5.523019 3.577740 2.567447 3.604794 23 C 8.823938 7.182669 5.640566 4.728964 5.828511 24 C 9.024814 7.610191 5.689056 4.789557 5.745716 25 C 10.388015 9.035296 7.007982 6.158270 7.019675 26 C 11.497062 10.004207 8.128196 7.292210 8.227061 27 C 12.762680 11.326787 9.363277 8.551487 9.422396 28 C 13.026412 11.765656 9.620936 8.834877 9.575750 29 C 12.065291 10.961038 8.701244 7.931404 8.566802 30 C 10.722110 9.590842 7.360335 6.558349 7.236954 31 C 14.399845 13.173551 10.993114 10.229284 10.929358 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483175 3.737015 3.829955 2.795546 2.180507 35 H 6.035777 6.692348 6.195194 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552525 5.674573 6.790131 38 H 11.470710 9.839946 8.172697 7.338902 8.365199 39 H 13.631161 12.112322 10.244834 9.439311 10.353806 40 H 12.455324 11.501171 9.152767 8.425726 8.940020 41 H 10.015939 9.046878 6.723189 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474621 5.641421 6.060492 5.462003 4.277782 23 C 6.407854 7.592258 8.189990 7.757745 6.643654 24 C 6.517464 7.594282 7.959657 7.360597 6.286517 25 C 7.820768 8.806677 9.051009 8.393177 7.398451 26 C 8.937046 9.957526 10.296010 9.709512 8.708151 27 C 10.161823 11.118416 11.365215 10.735927 9.791807 28 C 10.402950 11.258896 11.334112 10.610900 9.747319 29 C 9.468055 10.261418 10.221457 9.425537 8.602031 30 C 8.144006 8.995799 9.024499 8.245399 7.352391 31 C 11.762113 12.569391 12.582941 11.841175 11.030537 32 H 4.994005 5.232323 5.484344 5.383684 5.082661 33 H 4.294106 5.439472 6.345966 6.230625 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891404 2.682006 37 H 7.263313 8.452348 9.129289 8.769132 7.671558 38 H 8.978551 10.067092 10.544739 10.047102 9.003632 39 H 11.041011 12.020789 12.328415 11.742684 10.788418 40 H 9.887681 10.583954 10.403015 9.542588 8.809219 41 H 7.483447 8.268538 8.183011 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457162 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776261 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359709 33 H 4.653271 5.286628 6.634089 7.234621 8.680102 34 H 3.870445 4.582418 6.217927 6.558614 7.926469 35 H 6.000601 7.046097 9.119504 8.855521 9.882827 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472442 3.771625 4.066814 2.666870 2.148453 42 H 2.698382 3.901785 6.112924 5.920512 7.114294 43 H 2.777341 3.505475 5.240660 5.412078 6.726021 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500424 13.749546 13.964538 12.959597 11.630842 33 H 9.535356 10.886255 11.441271 10.746807 9.377304 34 H 8.927070 10.207521 10.589836 9.768857 8.424968 35 H 11.122152 12.143722 12.059156 10.931331 9.791072 36 H 6.254357 7.325166 7.312272 6.219062 4.920524 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320606 9.469725 9.576158 8.553786 7.267133 43 H 7.738700 8.987940 9.342327 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975926 5.211653 3.837775 0.000000 35 H 13.263195 6.136682 7.332023 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600101 10.702229 7.246459 6.963587 10.042278 38 H 4.577257 12.504122 9.267410 8.838236 11.399807 39 H 2.671444 14.637285 11.605958 11.018107 13.107255 40 H 2.674208 13.299229 11.374065 10.289247 11.054636 41 H 4.595268 10.878919 8.945066 7.879073 8.937690 42 H 10.898837 4.583465 3.831372 4.534613 6.143608 43 H 10.716424 5.131479 2.763152 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541642 6.332076 4.959925 4.304430 0.000000 41 H 4.109039 4.800551 4.301304 4.958711 2.479728 42 H 2.672823 7.088573 8.495627 10.404722 8.888837 43 H 3.319246 6.071374 7.703009 9.812202 9.057406 41 42 43 41 H 0.000000 42 H 6.523304 0.000000 43 H 6.685861 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168471 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277980447 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3233. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3216 1003. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3233. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2194 160. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000881 0.000000114 0.000000275 2 9 -0.000001276 -0.000001450 0.000000637 3 9 -0.000001273 -0.000000002 -0.000000505 4 8 0.000000057 -0.000000053 0.000000073 5 1 0.000000084 -0.000000357 0.000000322 6 7 -0.000000842 0.000000247 -0.000000555 7 7 -0.000001248 0.000000262 -0.000000734 8 7 -0.000000726 0.000000371 -0.000000588 9 7 0.000000410 0.000000166 0.000000043 10 7 0.000001736 0.000000445 0.000000354 11 6 -0.000001301 0.000000205 -0.000000708 12 6 -0.000000497 0.000000329 -0.000000461 13 6 -0.000000500 0.000000424 -0.000000559 14 6 -0.000000354 0.000000025 -0.000000173 15 6 -0.000000845 -0.000000415 -0.000000042 16 6 -0.000000823 -0.000000746 0.000000276 17 6 -0.000001265 -0.000001070 0.000000370 18 6 -0.000001699 -0.000001113 0.000000195 19 6 -0.000001729 -0.000000765 -0.000000134 20 6 -0.000001297 -0.000000419 -0.000000218 21 6 -0.000000177 0.000000075 -0.000000142 22 6 0.000000307 0.000000092 0.000000058 23 6 0.000001233 0.000000169 0.000000360 24 6 0.000000919 0.000000192 0.000000217 25 6 0.000001100 0.000000258 0.000000257 26 6 0.000001623 0.000000317 0.000000433 27 6 0.000001788 0.000000395 0.000000447 28 6 0.000001425 0.000000351 0.000000324 29 6 0.000000901 0.000000272 0.000000163 30 6 0.000000743 0.000000245 0.000000118 31 6 0.000001602 0.000000398 0.000000317 32 1 -0.000001676 0.000000146 -0.000000814 33 1 -0.000000078 0.000000361 -0.000000326 34 1 -0.000000520 -0.000000761 0.000000400 35 1 -0.000002002 -0.000001420 0.000000313 36 1 -0.000000479 0.000000096 -0.000000271 37 1 0.000001647 0.000000207 0.000000519 38 1 0.000001919 0.000000339 0.000000517 39 1 0.000002204 0.000000432 0.000000564 40 1 0.000000618 0.000000266 0.000000040 41 1 0.000000332 0.000000176 -0.000000008 42 1 -0.000000783 0.000000516 -0.000000743 43 1 -0.000000140 0.000000685 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 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 83 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 83 DE= -3.09D-11 DEPred=-1.22D-11 R= 2.54D+00 Trust test= 2.54D+00 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00079 0.00275 0.00418 0.00436 0.00645 Eigenvalues --- 0.01153 0.01518 0.01566 0.01691 0.01800 Eigenvalues --- 0.01822 0.01837 0.01918 0.02051 0.02072 Eigenvalues --- 0.02075 0.02117 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02195 0.02211 0.02218 0.02304 Eigenvalues --- 0.02386 0.02447 0.02489 0.02509 0.02533 Eigenvalues --- 0.02649 0.03994 0.04313 0.04762 0.05162 Eigenvalues --- 0.05523 0.06351 0.06568 0.07110 0.07322 Eigenvalues --- 0.07679 0.08397 0.09361 0.12010 0.12719 Eigenvalues --- 0.15247 0.15712 0.15815 0.15948 0.15959 Eigenvalues --- 0.15997 0.16007 0.16008 0.16036 0.16153 Eigenvalues --- 0.16235 0.16517 0.18873 0.21004 0.22036 Eigenvalues --- 0.22582 0.22975 0.23034 0.23666 0.23726 Eigenvalues --- 0.23841 0.24293 0.24733 0.24806 0.24954 Eigenvalues --- 0.25054 0.25260 0.25829 0.25948 0.26344 Eigenvalues --- 0.27535 0.28985 0.32251 0.33643 0.34331 Eigenvalues --- 0.34432 0.34840 0.34984 0.35241 0.35341 Eigenvalues --- 0.35368 0.35401 0.35449 0.35579 0.35800 Eigenvalues --- 0.35851 0.35960 0.36210 0.37009 0.40402 Eigenvalues --- 0.40693 0.40939 0.41333 0.42126 0.42490 Eigenvalues --- 0.43259 0.44436 0.44914 0.45637 0.45959 Eigenvalues --- 0.46471 0.46666 0.47079 0.47528 0.49030 Eigenvalues --- 0.49549 0.51400 0.51665 0.52452 0.52511 Eigenvalues --- 0.53646 0.54413 0.55400 0.56347 0.57235 Eigenvalues --- 0.60212 0.67041 1.27007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.52461363D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.92822416D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76747 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 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D63 -3.10815 -0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11467 -0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 -0.00000 0.00000 -0.00000 -0.00000 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00003 -0.00003 -3.08506 D80 0.05688 -0.00000 0.00000 -0.00003 -0.00003 0.05685 D81 0.06755 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-0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.205753D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197594 5.351218 7.723076 2 9 0 -0.351448 7.412373 1.488960 3 9 0 2.969380 10.153668 4.811157 4 8 0 2.744512 5.923781 5.048026 5 1 0 1.798226 5.735780 4.992922 6 7 0 5.145898 6.096535 1.610928 7 7 0 4.904094 8.155177 2.515770 8 7 0 4.750342 7.200313 3.458158 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116464 9.160993 15.935327 11 6 0 5.139595 7.442900 1.429930 12 6 0 4.892690 5.983001 2.900736 13 6 0 4.428732 7.546264 4.818428 14 6 0 2.933035 7.315287 5.139483 15 6 0 2.023390 8.094932 4.132478 16 6 0 1.200374 7.391775 3.247527 17 6 0 0.433755 8.101265 2.335460 18 6 0 0.406876 9.497959 2.325297 19 6 0 1.252941 10.178771 3.177283 20 6 0 2.057611 9.486809 4.038907 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215822 7.116935 7.596727 23 6 0 1.756144 5.499254 9.344249 24 6 0 1.640009 6.842446 9.726897 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061376 6.429073 12.131469 27 6 0 0.705752 6.899092 13.385327 28 6 0 0.549583 8.275701 13.592400 29 6 0 0.753453 9.173308 12.535720 30 6 0 1.108344 8.692879 11.286405 31 6 0 0.182254 8.764379 14.884819 32 1 0 5.319716 7.913523 0.472835 33 1 0 4.804480 5.067722 3.467802 34 1 0 1.182471 6.309104 3.206041 35 1 0 -0.322607 9.997889 1.688772 36 1 0 2.599811 8.915537 6.602660 37 1 0 1.593535 4.616946 9.948378 38 1 0 1.182602 5.360133 11.993161 39 1 0 0.549707 6.207022 14.205470 40 1 0 0.632226 10.238561 12.699481 41 1 0 1.267666 9.378801 10.462054 42 1 0 4.684203 8.594224 4.960697 43 1 0 5.018566 6.927921 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439573 4.574099 0.966353 0.000000 6 N 6.826885 5.653947 5.607052 4.196445 4.772309 7 N 6.504104 5.406183 3.606367 4.006900 4.651471 8 N 5.303320 5.472748 3.704692 2.860170 3.635292 9 N 2.600210 7.603623 4.751535 4.200939 4.248524 10 N 9.343998 14.553708 11.586846 11.713157 11.624730 11 C 7.254942 5.491445 4.846730 4.597256 5.174351 12 C 5.560365 5.615798 4.974263 3.037932 3.743536 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018850 2.345450 3.633508 2.789473 2.479143 17 C 6.300817 1.344499 4.095220 4.176009 3.810434 18 C 7.038335 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881537 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392823 2.688777 22 C 1.770325 6.631966 4.189152 2.863390 2.976874 23 C 1.686710 8.355090 6.609420 4.428840 4.357954 24 C 2.559289 8.494370 6.074201 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353436 6.299853 26 C 4.678321 10.780814 8.432085 7.298180 7.209886 27 C 6.056615 11.954274 9.446304 8.638192 8.542790 28 C 6.761472 12.167599 9.300130 9.129927 9.053250 29 C 6.313117 11.240667 8.095697 8.401744 8.354757 30 C 5.005045 9.988024 6.893925 7.018712 6.987726 31 C 8.185464 13.474487 10.544044 10.554461 10.470597 32 H 8.299341 5.783231 5.418798 5.614546 6.129816 33 H 4.998358 5.999733 5.571269 2.733755 3.436546 34 H 4.727751 2.553131 4.533223 2.445680 1.975044 35 H 8.022206 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208854 3.374674 3.653033 37 H 2.419919 9.119162 7.677192 5.200578 5.084312 38 H 4.389067 10.812180 8.817694 7.140879 7.037290 39 H 6.743097 12.805256 10.473010 9.421049 9.308701 40 H 7.148503 11.603048 8.227706 9.034591 9.001424 41 H 4.958648 9.327635 5.952217 6.590139 6.592762 42 H 4.932651 6.229568 2.322681 3.301710 4.062094 43 H 3.922628 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523676 12 C 1.319322 2.206055 1.346414 6.798544 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387382 2.478443 3.777675 11.369095 15 C 4.483511 3.303912 2.948105 4.632349 12.042537 16 C 4.463549 3.851727 3.561362 5.553270 12.878061 17 C 5.171865 4.474299 4.550285 6.586837 13.652185 18 C 5.876933 4.697267 5.042643 6.827025 13.624256 19 C 5.854335 4.226518 4.602382 6.121895 12.871629 20 C 5.189081 3.492228 3.579963 5.031797 12.097833 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742133 5.841307 4.853710 1.340050 8.896628 23 C 8.464717 7.974436 6.819449 2.304577 7.768996 24 C 8.872238 8.023582 7.007092 1.339337 6.856053 25 C 10.294595 9.331485 8.370365 2.436388 5.385378 26 C 11.290513 10.497980 9.456723 3.715768 4.829081 27 C 12.609341 11.719688 10.723718 4.856651 3.506385 28 C 13.016550 11.902438 11.022963 5.057336 2.591653 29 C 12.170094 10.893292 10.112862 4.213147 3.509165 30 C 10.800820 9.571880 8.762041 2.828602 4.830296 31 C 14.420518 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437667 33 H 2.150118 3.232440 2.133300 6.588495 14.014626 34 H 4.277654 4.211287 3.686125 5.762596 13.109356 35 H 6.717974 5.603384 6.057389 7.740377 14.272604 36 H 6.272697 4.752950 4.177879 2.555496 9.723018 37 H 9.182676 8.872572 7.665649 3.341613 7.708179 38 H 11.137359 10.558537 9.431930 4.075384 5.628035 39 H 13.407448 12.625572 11.581739 5.820454 3.487425 40 H 12.668292 11.238207 10.563706 4.851490 3.491761 41 H 10.205704 8.824074 8.119693 2.464676 5.649777 42 H 4.203875 2.493749 2.050606 4.786081 11.992086 43 H 3.978747 3.228537 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769658 2.560710 1.565043 0.000000 16 C 4.338633 3.967128 3.593590 2.566605 1.398186 17 C 4.837185 4.968770 4.736349 3.837540 2.399219 18 C 5.236753 5.727878 5.118607 4.366369 2.801340 19 C 5.064021 5.561361 4.439493 3.856486 2.418341 20 C 4.525810 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523020 3.577742 2.567447 3.604792 23 C 8.823941 7.182672 5.640569 4.728964 5.828509 24 C 9.024816 7.610194 5.689060 4.789558 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019672 26 C 11.497071 10.004218 8.128208 7.292212 8.227053 27 C 12.762688 11.326796 9.363288 8.551488 9.422389 28 C 13.026413 11.765659 9.620939 8.834877 9.575746 29 C 12.065286 10.961033 8.701238 7.931402 8.566803 30 C 10.722105 9.590837 7.360328 6.558347 7.236956 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275579 4.928658 33 H 3.147490 1.080315 2.847551 3.368734 4.164163 34 H 4.483179 3.737014 3.829956 2.795546 2.180507 35 H 6.035778 6.692346 6.195194 5.450042 3.885440 36 H 5.947797 5.249886 2.898852 2.193792 2.665980 37 H 9.650103 7.900619 6.552528 5.674573 6.790129 38 H 11.470725 9.839964 8.172718 7.338906 8.365189 39 H 13.631173 12.112336 10.244850 9.439313 10.353797 40 H 12.455314 11.501162 9.152754 8.425723 8.940023 41 H 10.015927 9.046866 6.723172 5.946537 6.502535 42 H 3.741556 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768328 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474618 5.641418 6.060490 5.462002 4.277781 23 C 6.407849 7.592252 8.189985 7.757742 6.643652 24 C 6.517459 7.594275 7.959652 7.360593 6.286515 25 C 7.820762 8.806669 9.051003 8.393172 7.398448 26 C 8.937031 9.957506 10.295992 9.709499 8.708144 27 C 10.161809 11.118398 11.365197 10.735915 9.791800 28 C 10.402945 11.258888 11.334104 10.610894 9.747316 29 C 9.468058 10.261422 10.221460 9.425539 8.602031 30 C 8.144010 8.995805 9.024504 8.245402 7.352391 31 C 11.762107 12.569383 12.582932 11.841169 11.030533 32 H 4.994008 5.232326 5.484346 5.383684 5.082660 33 H 4.294103 5.439468 6.345962 6.230622 5.234480 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891404 2.682007 37 H 7.263308 8.452342 9.129283 8.769129 7.671556 38 H 8.978529 10.067063 10.544712 10.047085 9.003624 39 H 11.040992 12.020763 12.328389 11.742667 10.788409 40 H 9.887690 10.583967 10.403027 9.542595 8.809221 41 H 7.483461 8.268557 8.183029 7.328578 6.472441 42 H 4.064222 5.020079 5.104665 4.179105 2.923251 43 H 4.457163 5.692980 6.160357 5.490160 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596907 7.811437 9.860513 10.016243 11.359711 33 H 4.653270 5.286628 6.634093 7.234624 8.680106 34 H 3.870444 4.582415 6.217922 6.558609 7.926464 35 H 6.000600 7.046094 9.119498 8.855514 9.882819 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845877 2.713861 2.746347 2.166696 39 H 8.158390 6.875999 5.058448 4.652971 3.404579 40 H 6.950936 6.187925 5.914541 4.624443 3.405366 41 H 4.472438 3.771623 4.066815 2.666870 2.148453 42 H 2.698382 3.901786 6.112928 5.920515 7.114298 43 H 2.777342 3.505477 5.240666 5.412083 6.726027 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500432 13.749552 13.964539 12.959592 11.630837 33 H 9.535367 10.886266 11.441275 10.746804 9.377299 34 H 8.927055 10.207507 10.589830 9.768860 8.424973 35 H 11.122130 12.143700 12.059147 10.931336 9.791079 36 H 6.254359 7.325167 7.312270 6.219058 4.920520 37 H 2.886674 4.220067 5.268323 5.306648 4.317286 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320620 9.469737 9.576160 8.553777 7.267123 43 H 7.738719 8.987957 9.342332 8.528640 7.203485 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859958 4.163398 0.000000 34 H 11.975920 5.211657 3.837772 0.000000 35 H 13.263185 6.136684 7.332019 4.263156 0.000000 36 H 8.629113 6.780610 5.430799 4.509918 5.818789 37 H 6.600104 10.702231 7.246463 6.963582 10.042272 38 H 4.577256 12.504136 9.267429 8.838213 11.399774 39 H 2.671444 14.637295 11.605973 11.018087 13.107224 40 H 2.674208 13.299219 11.374056 10.289256 11.054652 41 H 4.595268 10.878908 8.945055 7.879087 8.937713 42 H 10.898839 4.583464 3.831373 4.534613 6.143608 43 H 10.716429 5.131479 2.763154 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611117 2.214121 0.000000 39 H 8.327166 4.662698 2.451956 0.000000 40 H 6.541636 6.332080 4.959925 4.304430 0.000000 41 H 4.109032 4.800554 4.301304 4.958711 2.479728 42 H 2.672822 7.088577 8.495651 10.404740 8.888820 43 H 3.319245 6.071379 7.703041 9.812227 9.057390 41 42 43 41 H 0.000000 42 H 6.523282 0.000000 43 H 6.685839 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278664023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.33D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2506 1725. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000887 0.000000141 0.000000280 2 9 -0.000001273 -0.000001446 0.000000625 3 9 -0.000001328 -0.000000061 -0.000000568 4 8 0.000000104 -0.000000037 0.000000060 5 1 0.000000050 -0.000000344 0.000000326 6 7 -0.000000778 0.000000241 -0.000000540 7 7 -0.000001264 0.000000273 -0.000000768 8 7 -0.000000679 0.000000318 -0.000000583 9 7 0.000000427 0.000000120 0.000000041 10 7 0.000001745 0.000000444 0.000000351 11 6 -0.000001334 0.000000239 -0.000000730 12 6 -0.000000557 0.000000338 -0.000000434 13 6 -0.000000510 0.000000406 -0.000000508 14 6 -0.000000380 0.000000012 -0.000000143 15 6 -0.000000770 -0.000000429 0.000000037 16 6 -0.000000876 -0.000000750 0.000000216 17 6 -0.000001287 -0.000001113 0.000000373 18 6 -0.000001682 -0.000001163 0.000000160 19 6 -0.000001698 -0.000000710 -0.000000081 20 6 -0.000001237 -0.000000332 -0.000000157 21 6 -0.000000191 0.000000049 -0.000000159 22 6 0.000000313 0.000000128 0.000000044 23 6 0.000001218 0.000000191 0.000000349 24 6 0.000000893 0.000000209 0.000000272 25 6 0.000001114 0.000000265 0.000000240 26 6 0.000001641 0.000000343 0.000000394 27 6 0.000001810 0.000000416 0.000000443 28 6 0.000001445 0.000000340 0.000000271 29 6 0.000000879 0.000000261 0.000000168 30 6 0.000000736 0.000000189 0.000000106 31 6 0.000001569 0.000000419 0.000000375 32 1 -0.000001669 0.000000144 -0.000000829 33 1 -0.000000082 0.000000367 -0.000000330 34 1 -0.000000527 -0.000000778 0.000000399 35 1 -0.000002039 -0.000001401 0.000000298 36 1 -0.000000481 0.000000092 -0.000000272 37 1 0.000001647 0.000000205 0.000000524 38 1 0.000001937 0.000000332 0.000000510 39 1 0.000002212 0.000000427 0.000000582 40 1 0.000000606 0.000000265 0.000000042 41 1 0.000000320 0.000000180 -0.000000017 42 1 -0.000000771 0.000000532 -0.000000746 43 1 -0.000000137 0.000000678 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000018 Search for a local minimum. Step number 84 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 84 DE= 2.36D-11 DEPred=-2.21D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00074 0.00278 0.00432 0.00437 0.00654 Eigenvalues --- 0.01154 0.01518 0.01564 0.01690 0.01799 Eigenvalues --- 0.01835 0.01838 0.01939 0.02054 0.02072 Eigenvalues --- 0.02076 0.02110 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02194 0.02211 0.02218 0.02305 Eigenvalues --- 0.02380 0.02440 0.02485 0.02509 0.02534 Eigenvalues --- 0.02662 0.04005 0.04323 0.04762 0.05164 Eigenvalues --- 0.05523 0.06362 0.06574 0.07061 0.07322 Eigenvalues --- 0.07680 0.08394 0.09371 0.11969 0.12712 Eigenvalues --- 0.15219 0.15717 0.15818 0.15950 0.15960 Eigenvalues --- 0.15996 0.16007 0.16008 0.16038 0.16159 Eigenvalues --- 0.16241 0.16512 0.18826 0.21060 0.22033 Eigenvalues --- 0.22582 0.22952 0.23031 0.23668 0.23729 Eigenvalues --- 0.23850 0.24292 0.24736 0.24817 0.24972 Eigenvalues --- 0.25057 0.25253 0.25828 0.25949 0.26337 Eigenvalues --- 0.27544 0.28995 0.32214 0.33636 0.34342 Eigenvalues --- 0.34418 0.34852 0.34983 0.35244 0.35342 Eigenvalues --- 0.35370 0.35403 0.35450 0.35579 0.35815 Eigenvalues --- 0.35854 0.35960 0.36271 0.37049 0.40434 Eigenvalues --- 0.40703 0.41044 0.41351 0.42138 0.42491 Eigenvalues --- 0.43256 0.44435 0.44971 0.45634 0.46006 Eigenvalues --- 0.46505 0.46666 0.47081 0.47503 0.49054 Eigenvalues --- 0.49550 0.51411 0.51718 0.52450 0.52611 Eigenvalues --- 0.53655 0.54358 0.55435 0.56246 0.57162 Eigenvalues --- 0.60201 0.67033 1.27004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-5.56417675D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.37850436D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 -0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00001 -0.00001 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 -0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 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D82 -3.07376 0.00000 0.00000 0.00007 0.00007 -3.07369 D83 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00001 0.00001 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 0.00000 0.00000 -0.00001 -0.00001 3.13580 D94 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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=-8.042517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197568 5.351220 7.723071 2 9 0 -0.351433 7.412407 1.488936 3 9 0 2.969394 10.153668 4.811161 4 8 0 2.744487 5.923783 5.048023 5 1 0 1.798199 5.735790 4.992916 6 7 0 5.145895 6.096517 1.610937 7 7 0 4.904102 8.155160 2.515780 8 7 0 4.750338 7.200296 3.458166 9 7 0 1.890974 7.721233 8.747830 10 7 0 -0.116449 9.160984 15.935336 11 6 0 5.139603 7.442882 1.429941 12 6 0 4.892679 5.982984 2.900744 13 6 0 4.428724 7.546249 4.818435 14 6 0 2.933024 7.315287 5.139482 15 6 0 2.023391 8.094941 4.132472 16 6 0 1.200376 7.391792 3.247514 17 6 0 0.433769 8.101291 2.335443 18 6 0 0.406903 9.497985 2.325282 19 6 0 1.252967 10.178788 3.177275 20 6 0 2.057625 9.486818 4.038904 21 6 0 2.582342 7.838043 6.474527 22 6 0 2.215807 7.116937 7.596724 23 6 0 1.756125 5.499256 9.344245 24 6 0 1.640001 6.842448 9.726896 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061454 6.429077 12.131489 27 6 0 0.705835 6.899094 13.385349 28 6 0 0.549590 8.275696 13.592406 29 6 0 0.753381 9.173301 12.535707 30 6 0 1.108269 8.692874 11.286391 31 6 0 0.182265 8.764373 14.884826 32 1 0 5.319732 7.913504 0.472846 33 1 0 4.804459 5.067705 3.467809 34 1 0 1.182465 6.309122 3.206026 35 1 0 -0.322571 9.997922 1.688752 36 1 0 2.599805 8.915537 6.602659 37 1 0 1.593507 4.616949 9.948374 38 1 0 1.182746 5.360143 11.993193 39 1 0 0.549853 6.207027 14.205506 40 1 0 0.632097 10.238548 12.699455 41 1 0 1.267531 9.378793 10.462025 42 1 0 4.684205 8.594206 4.960707 43 1 0 5.018549 6.927899 5.499768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043461 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789773 4.946496 4.242477 0.000000 5 H 2.785882 4.439576 4.574098 0.966353 0.000000 6 N 6.826880 5.653943 5.607055 4.196446 4.772313 7 N 6.504098 5.406176 3.606370 4.006899 4.651471 8 N 5.303314 5.472744 3.704694 2.860170 3.635294 9 N 2.600210 7.603637 4.751535 4.200938 4.248525 10 N 9.343997 14.553736 11.586851 11.713156 11.624732 11 C 7.254937 5.491438 4.846733 4.597256 5.174353 12 C 5.560359 5.615796 4.974266 3.037933 3.743539 13 C 4.270027 5.826953 2.988030 2.349843 3.198103 14 C 3.327670 4.911575 2.857538 1.407194 1.950415 15 C 4.522250 3.618553 2.365142 2.464171 2.521243 16 C 5.018858 2.345450 3.633507 2.789473 2.479145 17 C 6.300827 1.344499 4.095220 4.176008 3.810436 18 C 7.038344 2.371536 3.629860 5.064834 4.817270 19 C 6.697906 3.616276 2.369882 4.881536 4.830534 20 C 5.540383 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800373 2.877276 2.392822 2.688776 22 C 1.770326 6.631976 4.189151 2.863390 2.976874 23 C 1.686710 8.355108 6.609419 4.428839 4.357957 24 C 2.559288 8.494390 6.074201 4.894456 4.864184 25 C 3.990159 9.714696 7.077528 6.353435 6.299856 26 C 4.678320 10.780868 8.432081 7.298179 7.209900 27 C 6.056613 11.954327 9.446303 8.638191 8.542802 28 C 6.761470 12.167625 9.300133 9.129926 9.053252 29 C 6.313116 11.240663 8.095705 8.401743 8.354748 30 C 5.005044 9.988015 6.893932 7.018711 6.987716 31 C 8.185462 13.474514 10.544048 10.554461 10.470599 32 H 8.299336 5.783222 5.418801 5.614546 6.129817 33 H 4.998351 5.999732 5.571272 2.733757 3.436551 34 H 4.727759 2.553131 4.533223 2.445680 1.975048 35 H 8.022216 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092567 2.208852 3.374674 3.653031 37 H 2.419920 9.119181 7.677192 5.200578 5.084316 38 H 4.389064 10.812258 8.817686 7.140877 7.037314 39 H 6.743095 12.805328 10.473007 9.421048 9.308719 40 H 7.148502 11.603023 8.227718 9.034590 9.001410 41 H 4.958647 9.327596 5.952229 6.590138 6.592741 42 H 4.932645 6.229566 2.322683 3.301710 4.062094 43 H 3.922618 6.719987 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010584 6.935826 6.035551 0.000000 10 N 15.565077 14.363221 13.535498 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011402 15.523674 12 C 1.319322 2.206055 1.346414 6.798540 14.321021 13 C 3.592228 2.428781 1.439948 4.680912 12.118229 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303909 2.948104 4.632355 12.042548 16 C 4.463547 3.851721 3.561359 5.553281 12.878078 17 C 5.171862 4.474293 4.550282 6.586850 13.652208 18 C 5.876932 4.697262 5.042641 6.827037 13.624282 19 C 5.854336 4.226516 4.602382 6.121904 12.871649 20 C 5.189083 3.492228 3.579964 5.031802 12.097845 21 C 5.767081 4.600306 3.769000 2.378978 9.926759 22 C 6.742130 5.841304 4.853706 1.340050 8.896628 23 C 8.464710 7.974430 6.819442 2.304578 7.768994 24 C 8.872232 8.023576 7.007085 1.339337 6.856052 25 C 10.294589 9.331480 8.370359 2.436389 5.385378 26 C 11.290494 10.497960 9.456700 3.715766 4.829081 27 C 12.609323 11.719671 10.723698 4.856650 3.506385 28 C 13.016545 11.902435 11.022957 5.057337 2.591653 29 C 12.170102 10.893302 10.112871 4.213150 3.509164 30 C 10.800828 9.571891 8.762052 2.828605 4.830296 31 C 14.420514 13.253686 12.404926 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959280 16.437666 33 H 2.150117 3.232440 2.133300 6.588491 14.014617 34 H 4.277650 4.211280 3.686121 5.762606 13.109372 35 H 6.717972 5.603379 6.057387 7.740392 14.272635 36 H 6.272698 4.752951 4.177880 2.555496 9.723021 37 H 9.182670 8.872566 7.665642 3.341612 7.708173 38 H 11.137327 10.558503 9.431892 4.075380 5.628036 39 H 13.407423 12.625546 11.581709 5.820452 3.487425 40 H 12.668308 11.238229 10.563727 4.851494 3.491760 41 H 10.205724 8.824100 8.119719 2.464681 5.649777 42 H 4.203875 2.493749 2.050607 4.786075 11.992081 43 H 3.978746 3.228537 2.077084 4.578319 11.842971 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769659 2.560709 1.565043 0.000000 16 C 4.338628 3.967126 3.593589 2.566605 1.398186 17 C 4.837180 4.968769 4.736347 3.837539 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064020 5.561362 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832572 5.523017 3.577737 2.567447 3.604796 23 C 8.823935 7.182664 5.640561 4.728963 5.828515 24 C 9.024811 7.610187 5.689052 4.789557 5.745721 25 C 10.388012 9.035292 7.007977 6.158270 7.019680 26 C 11.497053 10.004195 8.128182 7.292208 8.227070 27 C 12.762672 11.326776 9.363265 8.551486 9.422405 28 C 13.026410 11.765652 9.620932 8.834878 9.575756 29 C 12.065295 10.961041 8.701249 7.931406 8.566804 30 C 10.722115 9.590846 7.360341 6.558351 7.236955 31 C 14.399843 13.173547 10.993110 10.229284 10.929364 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483172 3.737011 3.829954 2.795546 2.180507 35 H 6.035773 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665981 37 H 9.650098 7.900612 6.552521 5.674572 6.790135 38 H 11.470695 9.839927 8.172674 7.338898 8.365210 39 H 13.631149 12.112307 10.244817 9.439308 10.353818 40 H 12.455333 11.501179 9.152778 8.425730 8.940020 41 H 10.015949 9.046888 6.723204 5.946544 6.502525 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670941 4.970331 4.256548 2.987649 22 C 4.474625 5.641427 6.060498 5.462007 4.277784 23 C 6.407861 7.592267 8.189999 7.757751 6.643658 24 C 6.517472 7.594292 7.959668 7.360604 6.286521 25 C 7.820777 8.806688 9.051022 8.393186 7.398456 26 C 8.937064 9.957550 10.296034 9.709528 8.708160 27 C 10.161841 11.118440 11.365240 10.735945 9.791816 28 C 10.402960 11.258910 11.334127 10.610912 9.747326 29 C 9.468057 10.261420 10.221460 9.425542 8.602034 30 C 8.144006 8.995798 9.024500 8.245401 7.352393 31 C 11.762124 12.569405 12.582957 11.841188 11.030545 32 H 4.994003 5.232319 5.484341 5.383682 5.082660 33 H 4.294103 5.439469 6.345963 6.230624 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263320 8.452357 9.129298 8.769139 7.671561 38 H 8.978575 10.067125 10.544771 10.047123 9.003642 39 H 11.041034 12.020820 12.328446 11.742706 10.788429 40 H 9.887677 10.583948 10.403010 9.542587 8.809221 41 H 7.483438 8.268525 8.182999 7.328559 6.472433 42 H 4.064221 5.020077 5.104664 4.179105 2.923251 43 H 4.457161 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024906 4.729669 3.019248 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470387 5.546248 4.968855 3.756113 2.421037 30 C 5.104670 4.162194 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620880 5.694122 4.223440 32 H 6.596907 7.811435 9.860508 10.016238 11.359707 33 H 4.653271 5.286625 6.634085 7.234617 8.680098 34 H 3.870447 4.582422 6.217934 6.558622 7.926478 35 H 6.000604 7.046104 9.119515 8.855533 9.882843 36 H 1.085226 2.090594 4.460837 3.870372 4.926530 37 H 4.839509 3.488187 1.081611 2.236976 2.941647 38 H 6.209230 4.845873 2.713861 2.746346 2.166696 39 H 8.158386 6.875997 5.058447 4.652970 3.404579 40 H 6.950943 6.187929 5.914538 4.624443 3.405366 41 H 4.472446 3.771627 4.066812 2.666870 2.148453 42 H 2.698381 3.901782 6.112919 5.920506 7.114289 43 H 2.777340 3.505470 5.240652 5.412070 6.726013 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500416 13.749538 13.964537 12.959601 11.630846 33 H 9.535343 10.886243 11.441266 10.746810 9.377307 34 H 8.927089 10.207539 10.589846 9.768857 8.424967 35 H 11.122182 12.143753 12.059175 10.931336 9.791073 36 H 6.254355 7.325165 7.312273 6.219066 4.920528 37 H 2.886673 4.220065 5.268317 5.306642 4.317280 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320590 9.469711 9.576154 8.553792 7.267140 43 H 7.738678 8.987920 9.342319 8.528653 7.203501 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859950 4.163398 0.000000 34 H 11.975935 5.211650 3.837771 0.000000 35 H 13.263215 6.136678 7.332020 4.263156 0.000000 36 H 8.629116 6.780611 5.430800 4.509919 5.818790 37 H 6.600098 10.702227 7.246455 6.963595 10.042289 38 H 4.577257 12.504108 9.267389 8.838262 11.399846 39 H 2.671444 14.637274 11.605941 11.018130 13.107294 40 H 2.674208 13.299238 11.374072 10.289242 11.054631 41 H 4.595268 10.878929 8.945077 7.879063 8.937676 42 H 10.898833 4.583464 3.831372 4.534611 6.143607 43 H 10.716417 5.131479 2.763153 4.512170 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611108 2.214125 0.000000 39 H 8.327161 4.662697 2.451957 0.000000 40 H 6.541648 6.332072 4.959926 4.304430 0.000000 41 H 4.109047 4.800548 4.301304 4.958711 2.479728 42 H 2.672823 7.088569 8.495602 10.404702 8.888851 43 H 3.319246 6.071367 7.702975 9.812175 9.057420 41 42 43 41 H 0.000000 42 H 6.523323 0.000000 43 H 6.685881 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168474 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5276976327 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000063 0.000036 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 970 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2839 1372. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000868 0.000000125 0.000000291 2 9 -0.000001282 -0.000001458 0.000000625 3 9 -0.000001320 -0.000000040 -0.000000532 4 8 0.000000068 -0.000000023 0.000000036 5 1 0.000000072 -0.000000359 0.000000326 6 7 -0.000000922 0.000000245 -0.000000609 7 7 -0.000001219 0.000000264 -0.000000737 8 7 -0.000000772 0.000000344 -0.000000612 9 7 0.000000404 0.000000167 0.000000024 10 7 0.000001734 0.000000443 0.000000348 11 6 -0.000001266 0.000000199 -0.000000697 12 6 -0.000000402 0.000000360 -0.000000421 13 6 -0.000000558 0.000000425 -0.000000545 14 6 -0.000000341 0.000000013 -0.000000159 15 6 -0.000000835 -0.000000429 -0.000000001 16 6 -0.000000814 -0.000000738 0.000000272 17 6 -0.000001249 -0.000001047 0.000000362 18 6 -0.000001683 -0.000001102 0.000000224 19 6 -0.000001746 -0.000000808 -0.000000136 20 6 -0.000001246 -0.000000361 -0.000000210 21 6 -0.000000173 0.000000095 -0.000000215 22 6 0.000000294 0.000000059 0.000000119 23 6 0.000001269 0.000000187 0.000000326 24 6 0.000000910 0.000000177 0.000000288 25 6 0.000001094 0.000000277 0.000000233 26 6 0.000001630 0.000000328 0.000000386 27 6 0.000001775 0.000000370 0.000000454 28 6 0.000001436 0.000000331 0.000000289 29 6 0.000000910 0.000000302 0.000000155 30 6 0.000000759 0.000000189 0.000000091 31 6 0.000001586 0.000000428 0.000000397 32 1 -0.000001680 0.000000141 -0.000000817 33 1 -0.000000079 0.000000360 -0.000000317 34 1 -0.000000531 -0.000000770 0.000000409 35 1 -0.000002009 -0.000001426 0.000000321 36 1 -0.000000480 0.000000110 -0.000000263 37 1 0.000001645 0.000000198 0.000000505 38 1 0.000001901 0.000000343 0.000000533 39 1 0.000002200 0.000000430 0.000000572 40 1 0.000000620 0.000000272 0.000000047 41 1 0.000000336 0.000000182 -0.000000002 42 1 -0.000000769 0.000000520 -0.000000750 43 1 -0.000000135 0.000000679 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002200 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000021 Search for a local minimum. Step number 85 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 85 DE= -4.55D-13 DEPred=-8.04D-12 R= 5.65D-02 Trust test= 5.65D-02 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 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 --- 0.00085 0.00282 0.00411 0.00436 0.00645 Eigenvalues --- 0.01154 0.01518 0.01565 0.01691 0.01799 Eigenvalues --- 0.01814 0.01837 0.01923 0.02052 0.02073 Eigenvalues --- 0.02075 0.02115 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02195 0.02211 0.02218 0.02304 Eigenvalues --- 0.02389 0.02450 0.02490 0.02511 0.02532 Eigenvalues --- 0.02652 0.03996 0.04314 0.04762 0.05164 Eigenvalues --- 0.05523 0.06354 0.06567 0.07111 0.07321 Eigenvalues --- 0.07681 0.08395 0.09354 0.11988 0.12721 Eigenvalues --- 0.15250 0.15703 0.15819 0.15947 0.15959 Eigenvalues --- 0.15997 0.16007 0.16009 0.16035 0.16148 Eigenvalues --- 0.16230 0.16514 0.18856 0.21010 0.22036 Eigenvalues --- 0.22583 0.22973 0.23030 0.23654 0.23705 Eigenvalues --- 0.23847 0.24287 0.24739 0.24802 0.24953 Eigenvalues --- 0.25052 0.25262 0.25832 0.25950 0.26341 Eigenvalues --- 0.27527 0.28987 0.32214 0.33628 0.34320 Eigenvalues --- 0.34419 0.34836 0.34985 0.35240 0.35341 Eigenvalues --- 0.35369 0.35403 0.35449 0.35579 0.35797 Eigenvalues --- 0.35850 0.35957 0.36174 0.36990 0.40422 Eigenvalues --- 0.40692 0.40988 0.41331 0.42138 0.42491 Eigenvalues --- 0.43261 0.44419 0.44885 0.45638 0.45924 Eigenvalues --- 0.46485 0.46667 0.47086 0.47519 0.49026 Eigenvalues --- 0.49541 0.51387 0.51681 0.52448 0.52518 Eigenvalues --- 0.53623 0.54407 0.55413 0.56297 0.57216 Eigenvalues --- 0.60199 0.66975 1.27003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-9.18428026D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49375163D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 -0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00001 0.00001 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 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1.02222 D45 0.09492 -0.00000 0.00000 -0.00001 -0.00001 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00001 -0.00001 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22540 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00001 0.00001 -3.11467 D73 -3.06895 -0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00001 -0.00001 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00001 -0.00001 0.00250 D79 -3.08499 -0.00000 0.00000 -0.00008 -0.00008 -3.08507 D80 0.05692 -0.00000 0.00000 -0.00007 -0.00007 0.05684 D81 0.06758 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-0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 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 0.000048 0.000004 NO Predicted change in Energy=-1.126791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197596 5.351219 7.723077 2 9 0 -0.351447 7.412370 1.488960 3 9 0 2.969377 10.153669 4.811157 4 8 0 2.744513 5.923782 5.048027 5 1 0 1.798227 5.735779 4.992922 6 7 0 5.145897 6.096536 1.610928 7 7 0 4.904095 8.155179 2.515770 8 7 0 4.750342 7.200314 3.458157 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116465 9.160993 15.935327 11 6 0 5.139595 7.442901 1.429930 12 6 0 4.892688 5.983002 2.900736 13 6 0 4.428731 7.546266 4.818428 14 6 0 2.933035 7.315288 5.139483 15 6 0 2.023389 8.094932 4.132478 16 6 0 1.200374 7.391773 3.247527 17 6 0 0.433755 8.101263 2.335459 18 6 0 0.406875 9.497957 2.325295 19 6 0 1.252939 10.178769 3.177281 20 6 0 2.057609 9.486808 4.038907 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215823 7.116935 7.596727 23 6 0 1.756147 5.499254 9.344249 24 6 0 1.640010 6.842446 9.726897 25 6 0 1.265422 7.317471 11.067666 26 6 0 1.061370 6.429073 12.131468 27 6 0 0.705746 6.899091 13.385325 28 6 0 0.549583 8.275701 13.592401 29 6 0 0.753459 9.173309 12.535721 30 6 0 1.108351 8.692879 11.286407 31 6 0 0.182253 8.764379 14.884819 32 1 0 5.319716 7.913524 0.472835 33 1 0 4.804478 5.067723 3.467802 34 1 0 1.182472 6.309103 3.206042 35 1 0 -0.322607 9.997886 1.688769 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593539 4.616946 9.948378 38 1 0 1.182591 5.360132 11.993158 39 1 0 0.549696 6.207021 14.205467 40 1 0 0.632237 10.238562 12.699483 41 1 0 1.267677 9.378802 10.462057 42 1 0 4.684202 8.594226 4.960696 43 1 0 5.018567 6.927924 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785880 4.439573 4.574099 0.966353 0.000000 6 N 6.826884 5.653945 5.607052 4.196444 4.772308 7 N 6.504104 5.406184 3.606369 4.006900 4.651472 8 N 5.303320 5.472747 3.704692 2.860170 3.635292 9 N 2.600210 7.603623 4.751535 4.200938 4.248524 10 N 9.343999 14.553708 11.586845 11.713156 11.624730 11 C 7.254942 5.491445 4.846731 4.597256 5.174352 12 C 5.560364 5.615796 4.974263 3.037931 3.743535 13 C 4.270033 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464172 2.521242 16 C 5.018850 2.345450 3.633508 2.789473 2.479143 17 C 6.300818 1.344499 4.095220 4.176009 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817269 19 C 6.697901 3.616276 2.369882 4.881537 4.830534 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809129 5.800370 2.877277 2.392823 2.688778 22 C 1.770325 6.631967 4.189152 2.863390 2.976874 23 C 1.686710 8.355091 6.609420 4.428839 4.357954 24 C 2.559289 8.494371 6.074201 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353435 6.299853 26 C 4.678321 10.780812 8.432085 7.298180 7.209885 27 C 6.056615 11.954273 9.446304 8.638191 8.542789 28 C 6.761472 12.167600 9.300130 9.129927 9.053250 29 C 6.313118 11.240670 8.095696 8.401743 8.354757 30 C 5.005045 9.988028 6.893924 7.018712 6.987727 31 C 8.185464 13.474487 10.544043 10.554461 10.470597 32 H 8.299341 5.783231 5.418799 5.614546 6.129816 33 H 4.998356 5.999729 5.571269 2.733753 3.436544 34 H 4.727751 2.553131 4.533223 2.445680 1.975043 35 H 8.022207 2.593386 4.539904 6.106567 5.794905 36 H 3.757855 6.092566 2.208854 3.374674 3.653033 37 H 2.419919 9.119163 7.677192 5.200577 5.084312 38 H 4.389067 10.812176 8.817695 7.140879 7.037288 39 H 6.743097 12.805252 10.473011 9.421049 9.308699 40 H 7.148503 11.603053 8.227705 9.034590 9.001426 41 H 4.958648 9.327641 5.952216 6.590139 6.592764 42 H 4.932651 6.229567 2.322681 3.301710 4.062093 43 H 3.922629 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387383 2.478443 3.777675 11.369095 15 C 4.483510 3.303913 2.948104 4.632349 12.042537 16 C 4.463547 3.851728 3.561361 5.553271 12.878061 17 C 5.171862 4.474300 4.550284 6.586838 13.652186 18 C 5.876930 4.697267 5.042642 6.827026 13.624258 19 C 5.854333 4.226518 4.602381 6.121896 12.871631 20 C 5.189080 3.492229 3.579963 5.031798 12.097833 21 C 5.767081 4.600308 3.769001 2.378978 9.926757 22 C 6.742132 5.841308 4.853709 1.340050 8.896628 23 C 8.464716 7.974436 6.819449 2.304577 7.768997 24 C 8.872237 8.023582 7.007092 1.339337 6.856053 25 C 10.294595 9.331485 8.370365 2.436388 5.385379 26 C 11.290514 10.497981 9.456724 3.715768 4.829081 27 C 12.609341 11.719689 10.723719 4.856651 3.506385 28 C 13.016549 11.902438 11.022963 5.057336 2.591653 29 C 12.170093 10.893291 10.112860 4.213147 3.509165 30 C 10.800819 9.571879 8.762040 2.828601 4.830296 31 C 14.420518 13.253689 12.404931 6.455272 1.161939 32 H 2.151026 2.098744 3.121699 8.959283 16.437668 33 H 2.150117 3.232440 2.133300 6.588494 14.014625 34 H 4.277652 4.211288 3.686124 5.762596 13.109356 35 H 6.717970 5.603384 6.057388 7.740380 14.272606 36 H 6.272696 4.752951 4.177879 2.555496 9.723017 37 H 9.182675 8.872572 7.665648 3.341613 7.708179 38 H 11.137361 10.558540 9.431933 4.075385 5.628035 39 H 13.407450 12.625574 11.581741 5.820454 3.487425 40 H 12.668290 11.238206 10.563704 4.851490 3.491761 41 H 10.205702 8.824073 8.119690 2.464675 5.649777 42 H 4.203875 2.493748 2.050606 4.786081 11.992087 43 H 3.978747 3.228536 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318099 3.259941 1.547105 0.000000 15 C 4.176080 3.769657 2.560710 1.565043 0.000000 16 C 4.338633 3.967126 3.593590 2.566605 1.398186 17 C 4.837184 4.968768 4.736348 3.837540 2.399219 18 C 5.236752 5.727875 5.118607 4.366370 2.801340 19 C 5.064020 5.561359 4.439492 3.856486 2.418341 20 C 4.525810 4.648630 3.161579 2.587111 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523020 3.577742 2.567447 3.604793 23 C 8.823941 7.182671 5.640570 4.728964 5.828509 24 C 9.024816 7.610193 5.689060 4.789557 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019672 26 C 11.497072 10.004219 8.128210 7.292212 8.227053 27 C 12.762689 11.326797 9.363290 8.551488 9.422389 28 C 13.026414 11.765659 9.620939 8.834877 9.575746 29 C 12.065285 10.961032 8.701237 7.931402 8.566803 30 C 10.722104 9.590836 7.360327 6.558346 7.236957 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275580 4.928658 33 H 3.147490 1.080315 2.847551 3.368733 4.164161 34 H 4.483179 3.737012 3.829956 2.795546 2.180507 35 H 6.035776 6.692343 6.195193 5.450043 3.885440 36 H 5.947798 5.249885 2.898852 2.193792 2.665981 37 H 9.650103 7.900618 6.552528 5.674572 6.790129 38 H 11.470728 9.839966 8.172721 7.338907 8.365188 39 H 13.631175 12.112338 10.244853 9.439313 10.353796 40 H 12.455313 11.501160 9.152752 8.425723 8.940024 41 H 10.015926 9.046863 6.723169 5.946536 6.502537 42 H 3.741556 3.332475 1.087991 2.175829 2.831106 43 H 4.104066 2.768329 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970329 4.256547 2.987649 22 C 4.474618 5.641419 6.060491 5.462003 4.277782 23 C 6.407849 7.592253 8.189986 7.757743 6.643653 24 C 6.517459 7.594276 7.959653 7.360595 6.286516 25 C 7.820762 8.806670 9.051004 8.393174 7.398449 26 C 8.937030 9.957505 10.295991 9.709500 8.708145 27 C 10.161808 11.118396 11.365197 10.735915 9.791800 28 C 10.402945 11.258889 11.334105 10.610895 9.747316 29 C 9.468060 10.261425 10.221464 9.425542 8.602032 30 C 8.144012 8.995808 9.024508 8.245405 7.352393 31 C 11.762107 12.569384 12.582934 11.841170 11.030534 32 H 4.994009 5.232326 5.484345 5.383683 5.082660 33 H 4.294100 5.439465 6.345959 6.230620 5.234478 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891406 2.682007 37 H 7.263308 8.452343 9.129285 8.769130 7.671556 38 H 8.978527 10.067061 10.544710 10.047085 9.003623 39 H 11.040990 12.020761 12.328388 11.742667 10.788409 40 H 9.887692 10.583971 10.403032 9.542598 8.809223 41 H 7.483465 8.268562 8.183035 7.328582 6.472443 42 H 4.064221 5.020078 5.104663 4.179104 2.923249 43 H 4.457163 5.692980 6.160356 5.490159 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222354 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216440 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793529 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596908 7.811437 9.860513 10.016243 11.359711 33 H 4.653269 5.286627 6.634092 7.234623 8.680105 34 H 3.870444 4.582415 6.217922 6.558609 7.926464 35 H 6.000602 7.046096 9.119500 8.855516 9.882822 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845878 2.713861 2.746348 2.166697 39 H 8.158390 6.876000 5.058448 4.652971 3.404579 40 H 6.950935 6.187925 5.914542 4.624443 3.405366 41 H 4.472437 3.771623 4.066815 2.666869 2.148453 42 H 2.698382 3.901787 6.112928 5.920516 7.114298 43 H 2.777341 3.505477 5.240666 5.412084 6.726027 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500433 13.749553 13.964539 12.959591 11.630836 33 H 9.535368 10.886266 11.441274 10.746802 9.377297 34 H 8.927054 10.207506 10.589831 9.768861 8.424974 35 H 11.122130 12.143701 12.059149 10.931341 9.791084 36 H 6.254360 7.325168 7.312270 6.219057 4.920520 37 H 2.886674 4.220068 5.268323 5.306649 4.317287 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320623 9.469740 9.576161 8.553776 7.267122 43 H 7.738722 8.987959 9.342332 8.528638 7.203482 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859957 4.163398 0.000000 34 H 11.975920 5.211658 3.837768 0.000000 35 H 13.263188 6.136682 7.332016 4.263156 0.000000 36 H 8.629112 6.780611 5.430798 4.509918 5.818790 37 H 6.600104 10.702231 7.246461 6.963582 10.042274 38 H 4.577256 12.504138 9.267431 8.838211 11.399773 39 H 2.671444 14.637296 11.605974 11.018085 13.107223 40 H 2.674208 13.299218 11.374054 10.289259 11.054659 41 H 4.595268 10.878907 8.945052 7.879091 8.937720 42 H 10.898839 4.583463 3.831373 4.534612 6.143606 43 H 10.716429 5.131478 2.763156 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611118 2.214120 0.000000 39 H 8.327167 4.662698 2.451956 0.000000 40 H 6.541635 6.332080 4.959925 4.304430 0.000000 41 H 4.109031 4.800555 4.301304 4.958711 2.479727 42 H 2.672821 7.088577 8.495655 10.404743 8.888818 43 H 3.319244 6.071379 7.703046 9.812230 9.057386 41 42 43 41 H 0.000000 42 H 6.523279 0.000000 43 H 6.685834 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278552410 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.33D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2420 2263. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2448 2223. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000884 0.000000163 0.000000323 2 9 -0.000001272 -0.000001450 0.000000605 3 9 -0.000001338 -0.000000094 -0.000000591 4 8 0.000000149 -0.000000033 0.000000048 5 1 0.000000017 -0.000000335 0.000000331 6 7 -0.000000719 0.000000249 -0.000000578 7 7 -0.000001282 0.000000238 -0.000000800 8 7 -0.000000629 0.000000294 -0.000000578 9 7 0.000000453 0.000000109 -0.000000004 10 7 0.000001760 0.000000438 0.000000336 11 6 -0.000001357 0.000000276 -0.000000743 12 6 -0.000000613 0.000000378 -0.000000389 13 6 -0.000000547 0.000000374 -0.000000460 14 6 -0.000000416 0.000000086 -0.000000170 15 6 -0.000000706 -0.000000540 0.000000118 16 6 -0.000000890 -0.000000701 0.000000182 17 6 -0.000001284 -0.000001080 0.000000392 18 6 -0.000001655 -0.000001225 0.000000142 19 6 -0.000001732 -0.000000672 -0.000000091 20 6 -0.000001213 -0.000000298 -0.000000120 21 6 -0.000000194 0.000000017 -0.000000219 22 6 0.000000304 0.000000159 0.000000080 23 6 0.000001209 0.000000192 0.000000296 24 6 0.000000857 0.000000199 0.000000352 25 6 0.000001126 0.000000290 0.000000228 26 6 0.000001655 0.000000351 0.000000360 27 6 0.000001810 0.000000484 0.000000468 28 6 0.000001464 0.000000308 0.000000234 29 6 0.000000858 0.000000251 0.000000216 30 6 0.000000744 0.000000136 0.000000078 31 6 0.000001542 0.000000431 0.000000401 32 1 -0.000001661 0.000000139 -0.000000845 33 1 -0.000000089 0.000000359 -0.000000316 34 1 -0.000000542 -0.000000782 0.000000409 35 1 -0.000002060 -0.000001402 0.000000305 36 1 -0.000000487 0.000000099 -0.000000266 37 1 0.000001650 0.000000192 0.000000535 38 1 0.000001947 0.000000317 0.000000498 39 1 0.000002215 0.000000428 0.000000585 40 1 0.000000601 0.000000260 0.000000043 41 1 0.000000316 0.000000186 -0.000000028 42 1 -0.000000749 0.000000542 -0.000000749 43 1 -0.000000125 0.000000668 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002215 RMS 0.000000776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000034 Search for a local minimum. Step number 86 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 86 DE= 1.50D-11 DEPred=-1.13D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 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 --- 0.00075 0.00275 0.00435 0.00439 0.00659 Eigenvalues --- 0.01154 0.01517 0.01562 0.01689 0.01798 Eigenvalues --- 0.01827 0.01838 0.01946 0.02056 0.02072 Eigenvalues --- 0.02076 0.02109 0.02138 0.02144 0.02178 Eigenvalues --- 0.02184 0.02194 0.02211 0.02218 0.02304 Eigenvalues --- 0.02379 0.02443 0.02486 0.02510 0.02535 Eigenvalues --- 0.02667 0.04013 0.04319 0.04763 0.05164 Eigenvalues --- 0.05522 0.06369 0.06578 0.07062 0.07328 Eigenvalues --- 0.07680 0.08393 0.09374 0.11941 0.12705 Eigenvalues --- 0.15205 0.15719 0.15820 0.15951 0.15960 Eigenvalues --- 0.15995 0.16007 0.16009 0.16038 0.16157 Eigenvalues --- 0.16244 0.16526 0.18835 0.21055 0.22034 Eigenvalues --- 0.22582 0.22949 0.23032 0.23667 0.23737 Eigenvalues --- 0.23847 0.24298 0.24741 0.24817 0.24976 Eigenvalues --- 0.25061 0.25258 0.25829 0.25948 0.26327 Eigenvalues --- 0.27553 0.29004 0.32213 0.33638 0.34341 Eigenvalues --- 0.34425 0.34855 0.34984 0.35244 0.35342 Eigenvalues --- 0.35370 0.35402 0.35450 0.35580 0.35817 Eigenvalues --- 0.35854 0.35960 0.36287 0.37059 0.40434 Eigenvalues --- 0.40717 0.41081 0.41349 0.42157 0.42492 Eigenvalues --- 0.43266 0.44425 0.44968 0.45634 0.46020 Eigenvalues --- 0.46499 0.46666 0.47084 0.47503 0.49083 Eigenvalues --- 0.49549 0.51438 0.51717 0.52451 0.52673 Eigenvalues --- 0.53665 0.54344 0.55420 0.56216 0.57164 Eigenvalues --- 0.60205 0.67071 1.26994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.66424638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46048 0.53952 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 0.00000 3.34543 R2 3.18742 -0.00000 -0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 -0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 -0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 -0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 0.00000 2.53233 R14 2.53098 0.00000 -0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 -0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 -0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 -0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 -0.00000 0.00000 0.00000 2.58326 R31 2.61416 -0.00000 -0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 -0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 -0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 -0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 -0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 -0.00000 0.00000 0.00000 1.55455 A2 1.90421 -0.00000 -0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 -0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 -0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 -0.00000 0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 -0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 -0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 -0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 -0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 -0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 -0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 -0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 -0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 -0.00000 -0.00000 -0.00000 1.95295 A23 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D59 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 -0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 -0.00000 -0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 -0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 -0.00000 -0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 -0.00000 -0.00000 -0.00000 -0.04451 D71 0.08478 0.00000 -0.00000 0.00000 -0.00000 0.08477 D72 -3.11467 -0.00000 -0.00000 0.00000 -0.00000 -3.11467 D73 -3.06895 0.00000 -0.00000 0.00000 -0.00000 -3.06895 D74 0.01479 0.00000 -0.00000 0.00000 -0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D76 3.13654 0.00000 -0.00000 -0.00000 -0.00000 3.13654 D77 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-0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D97 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 -0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.220455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197582 5.351219 7.723074 2 9 0 -0.351442 7.412391 1.488950 3 9 0 2.969389 10.153668 4.811159 4 8 0 2.744500 5.923782 5.048024 5 1 0 1.798214 5.735785 4.992919 6 7 0 5.145897 6.096525 1.610932 7 7 0 4.904097 8.155168 2.515774 8 7 0 4.750341 7.200304 3.458161 9 7 0 1.890979 7.721232 8.747829 10 7 0 -0.116459 9.160989 15.935330 11 6 0 5.139598 7.442890 1.429934 12 6 0 4.892685 5.982992 2.900740 13 6 0 4.428729 7.546256 4.818431 14 6 0 2.933031 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132476 16 6 0 1.200374 7.391784 3.247522 17 6 0 0.433761 8.101279 2.335453 18 6 0 0.406888 9.497973 2.325292 19 6 0 1.252953 10.178780 3.177281 20 6 0 2.057618 9.486813 4.038907 21 6 0 2.582350 7.838042 6.474528 22 6 0 2.215816 7.116936 7.596725 23 6 0 1.756136 5.499255 9.344247 24 6 0 1.640006 6.842447 9.726896 25 6 0 1.265420 7.317472 11.067666 26 6 0 1.061415 6.429076 12.131478 27 6 0 0.705793 6.899093 13.385337 28 6 0 0.549585 8.275699 13.592402 29 6 0 0.753416 9.173305 12.535712 30 6 0 1.108306 8.692877 11.286397 31 6 0 0.182258 8.764376 14.884821 32 1 0 5.319722 7.913512 0.472839 33 1 0 4.804472 5.067713 3.467806 34 1 0 1.182467 6.309114 3.206035 35 1 0 -0.322591 9.997907 1.688766 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593522 4.616947 9.948375 38 1 0 1.182674 5.360138 11.993177 39 1 0 0.549779 6.207025 14.205487 40 1 0 0.632160 10.238555 12.699467 41 1 0 1.267598 9.378797 10.462038 42 1 0 4.684206 8.594214 4.960701 43 1 0 5.018559 6.927909 5.499763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043454 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439575 4.574098 0.966353 0.000000 6 N 6.826882 5.653947 5.607054 4.196445 4.772311 7 N 6.504101 5.406180 3.606368 4.006898 4.651470 8 N 5.303317 5.472747 3.704693 2.860170 3.635293 9 N 2.600210 7.603628 4.751535 4.200939 4.248524 10 N 9.343998 14.553718 11.586848 11.713157 11.624730 11 C 7.254940 5.491442 4.846731 4.597255 5.174352 12 C 5.560362 5.615799 4.974265 3.037933 3.743539 13 C 4.270030 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018853 2.345450 3.633507 2.789473 2.479144 17 C 6.300821 1.344499 4.095220 4.176008 3.810435 18 C 7.038338 2.371536 3.629860 5.064834 4.817269 19 C 6.697903 3.616276 2.369882 4.881536 4.830533 20 C 5.540381 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800371 2.877276 2.392823 2.688777 22 C 1.770325 6.631970 4.189152 2.863390 2.976873 23 C 1.686710 8.355098 6.609419 4.428839 4.357955 24 C 2.559289 8.494378 6.074201 4.894456 4.864182 25 C 3.990160 9.714682 7.077528 6.353436 6.299854 26 C 4.678320 10.780838 8.432083 7.298180 7.209893 27 C 6.056614 11.954298 9.446304 8.638192 8.542795 28 C 6.761471 12.167609 9.300132 9.129927 9.053250 29 C 6.313117 11.240662 8.095701 8.401743 8.354752 30 C 5.005045 9.988016 6.893928 7.018712 6.987720 31 C 8.185463 13.474497 10.544046 10.554461 10.470597 32 H 8.299338 5.783226 5.418799 5.614545 6.129816 33 H 4.998355 5.999736 5.571271 2.733757 3.436550 34 H 4.727754 2.553131 4.533223 2.445680 1.975046 35 H 8.022209 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092565 2.208853 3.374674 3.653031 37 H 2.419920 9.119170 7.677192 5.200578 5.084313 38 H 4.389066 10.812217 8.817690 7.140878 7.037301 39 H 6.743096 12.805289 10.473009 9.421049 9.308709 40 H 7.148502 11.603032 8.227712 9.034590 9.001416 41 H 4.958647 9.327612 5.952223 6.590138 6.592750 42 H 4.932648 6.229567 2.322682 3.301710 4.062094 43 H 3.922623 6.719989 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035554 0.000000 10 N 15.565080 14.363223 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798542 14.321025 13 C 3.592228 2.428781 1.439948 4.680915 12.118232 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483512 3.303910 2.948105 4.632351 12.042541 16 C 4.463549 3.851724 3.561361 5.553274 12.878067 17 C 5.171866 4.474296 4.550284 6.586842 13.652193 18 C 5.876935 4.697265 5.042644 6.827029 13.624265 19 C 5.854337 4.226517 4.602383 6.121897 12.871636 20 C 5.189083 3.492228 3.579964 5.031799 12.097837 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841306 4.853708 1.340050 8.896628 23 C 8.464714 7.974433 6.819446 2.304577 7.768995 24 C 8.872235 8.023579 7.007089 1.339337 6.856053 25 C 10.294593 9.331483 8.370363 2.436388 5.385378 26 C 11.290504 10.497970 9.456712 3.715767 4.829081 27 C 12.609332 11.719680 10.723709 4.856651 3.506385 28 C 13.016548 11.902437 11.022961 5.057337 2.591653 29 C 12.170098 10.893297 10.112867 4.213149 3.509165 30 C 10.800825 9.571886 8.762047 2.828603 4.830296 31 C 14.420516 13.253688 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762600 13.109362 35 H 6.717976 5.603382 6.057390 7.740382 14.272614 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872569 7.665646 3.341613 7.708176 38 H 11.137343 10.558520 9.431912 4.075382 5.628036 39 H 13.407436 12.625560 11.581725 5.820453 3.487425 40 H 12.668301 11.238218 10.563717 4.851492 3.491760 41 H 10.205714 8.824088 8.119706 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786079 11.992085 43 H 3.978746 3.228538 2.077084 4.578324 11.842978 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967129 3.593590 2.566605 1.398186 17 C 4.837183 4.968772 4.736348 3.837539 2.399219 18 C 5.236752 5.727880 5.118607 4.366369 2.801340 19 C 5.064022 5.561363 4.439494 3.856486 2.418341 20 C 4.525810 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832573 5.523019 3.577740 2.567447 3.604794 23 C 8.823938 7.182669 5.640566 4.728964 5.828511 24 C 9.024814 7.610191 5.689056 4.789557 5.745716 25 C 10.388015 9.035296 7.007982 6.158270 7.019675 26 C 11.497062 10.004207 8.128196 7.292210 8.227061 27 C 12.762680 11.326787 9.363277 8.551487 9.422396 28 C 13.026412 11.765656 9.620936 8.834877 9.575750 29 C 12.065291 10.961038 8.701244 7.931404 8.566802 30 C 10.722110 9.590842 7.360335 6.558349 7.236954 31 C 14.399845 13.173551 10.993114 10.229284 10.929358 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483175 3.737015 3.829955 2.795546 2.180507 35 H 6.035777 6.692348 6.195194 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552525 5.674573 6.790131 38 H 11.470710 9.839946 8.172697 7.338902 8.365199 39 H 13.631161 12.112322 10.244834 9.439311 10.353806 40 H 12.455324 11.501171 9.152767 8.425726 8.940020 41 H 10.015939 9.046878 6.723189 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474621 5.641421 6.060492 5.462003 4.277782 23 C 6.407854 7.592258 8.189990 7.757745 6.643654 24 C 6.517464 7.594282 7.959657 7.360597 6.286517 25 C 7.820768 8.806677 9.051009 8.393177 7.398451 26 C 8.937046 9.957526 10.296010 9.709512 8.708151 27 C 10.161823 11.118416 11.365215 10.735927 9.791807 28 C 10.402950 11.258896 11.334112 10.610900 9.747319 29 C 9.468055 10.261418 10.221457 9.425537 8.602031 30 C 8.144006 8.995799 9.024499 8.245398 7.352391 31 C 11.762113 12.569391 12.582941 11.841175 11.030537 32 H 4.994005 5.232323 5.484344 5.383684 5.082661 33 H 4.294106 5.439472 6.345966 6.230625 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891404 2.682006 37 H 7.263313 8.452348 9.129289 8.769132 7.671558 38 H 8.978551 10.067092 10.544739 10.047102 9.003632 39 H 11.041011 12.020789 12.328415 11.742684 10.788418 40 H 9.887681 10.583954 10.403015 9.542588 8.809219 41 H 7.483447 8.268538 8.183011 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457162 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776261 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359709 33 H 4.653271 5.286628 6.634089 7.234621 8.680102 34 H 3.870445 4.582418 6.217927 6.558614 7.926469 35 H 6.000601 7.046097 9.119504 8.855521 9.882827 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472442 3.771625 4.066814 2.666870 2.148453 42 H 2.698382 3.901785 6.112924 5.920512 7.114294 43 H 2.777341 3.505475 5.240660 5.412078 6.726021 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500424 13.749546 13.964538 12.959597 11.630842 33 H 9.535356 10.886255 11.441271 10.746807 9.377304 34 H 8.927070 10.207521 10.589836 9.768857 8.424968 35 H 11.122152 12.143722 12.059156 10.931331 9.791072 36 H 6.254357 7.325166 7.312272 6.219062 4.920524 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320606 9.469725 9.576158 8.553786 7.267133 43 H 7.738700 8.987940 9.342327 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975926 5.211653 3.837775 0.000000 35 H 13.263195 6.136682 7.332023 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600101 10.702229 7.246459 6.963587 10.042278 38 H 4.577257 12.504122 9.267410 8.838236 11.399807 39 H 2.671444 14.637285 11.605958 11.018107 13.107255 40 H 2.674208 13.299229 11.374065 10.289247 11.054636 41 H 4.595268 10.878919 8.945066 7.879073 8.937690 42 H 10.898837 4.583465 3.831372 4.534613 6.143608 43 H 10.716424 5.131479 2.763152 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541642 6.332076 4.959925 4.304430 0.000000 41 H 4.109039 4.800551 4.301304 4.958711 2.479728 42 H 2.672823 7.088573 8.495627 10.404722 8.888837 43 H 3.319246 6.071374 7.703009 9.812202 9.057406 41 42 43 41 H 0.000000 42 H 6.523304 0.000000 43 H 6.685861 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168471 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277980274 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2159 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2834 2589. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000881 0.000000114 0.000000275 2 9 -0.000001276 -0.000001450 0.000000637 3 9 -0.000001273 -0.000000002 -0.000000505 4 8 0.000000057 -0.000000053 0.000000073 5 1 0.000000084 -0.000000357 0.000000322 6 7 -0.000000842 0.000000246 -0.000000554 7 7 -0.000001249 0.000000262 -0.000000734 8 7 -0.000000726 0.000000370 -0.000000588 9 7 0.000000410 0.000000166 0.000000043 10 7 0.000001736 0.000000445 0.000000354 11 6 -0.000001301 0.000000205 -0.000000708 12 6 -0.000000497 0.000000329 -0.000000461 13 6 -0.000000500 0.000000424 -0.000000559 14 6 -0.000000354 0.000000025 -0.000000173 15 6 -0.000000845 -0.000000415 -0.000000042 16 6 -0.000000823 -0.000000746 0.000000276 17 6 -0.000001265 -0.000001070 0.000000370 18 6 -0.000001699 -0.000001113 0.000000195 19 6 -0.000001729 -0.000000766 -0.000000134 20 6 -0.000001297 -0.000000419 -0.000000218 21 6 -0.000000177 0.000000075 -0.000000142 22 6 0.000000307 0.000000092 0.000000058 23 6 0.000001233 0.000000169 0.000000360 24 6 0.000000919 0.000000192 0.000000217 25 6 0.000001100 0.000000258 0.000000257 26 6 0.000001623 0.000000317 0.000000433 27 6 0.000001788 0.000000395 0.000000447 28 6 0.000001425 0.000000351 0.000000324 29 6 0.000000901 0.000000272 0.000000163 30 6 0.000000743 0.000000245 0.000000118 31 6 0.000001602 0.000000398 0.000000317 32 1 -0.000001676 0.000000146 -0.000000814 33 1 -0.000000078 0.000000361 -0.000000326 34 1 -0.000000520 -0.000000761 0.000000400 35 1 -0.000002002 -0.000001420 0.000000313 36 1 -0.000000479 0.000000096 -0.000000271 37 1 0.000001647 0.000000207 0.000000519 38 1 0.000001919 0.000000339 0.000000517 39 1 0.000002204 0.000000432 0.000000564 40 1 0.000000618 0.000000266 0.000000040 41 1 0.000000332 0.000000176 -0.000000008 42 1 -0.000000783 0.000000516 -0.000000743 43 1 -0.000000140 0.000000685 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 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 87 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 87 DE= -1.77D-11 DEPred=-1.22D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00275 0.00417 0.00436 0.00644 Eigenvalues --- 0.01152 0.01518 0.01566 0.01691 0.01800 Eigenvalues --- 0.01820 0.01837 0.01920 0.02052 0.02073 Eigenvalues --- 0.02075 0.02117 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02195 0.02211 0.02218 0.02305 Eigenvalues --- 0.02391 0.02453 0.02491 0.02511 0.02533 Eigenvalues --- 0.02653 0.03995 0.04311 0.04763 0.05163 Eigenvalues --- 0.05522 0.06354 0.06569 0.07111 0.07324 Eigenvalues --- 0.07680 0.08397 0.09361 0.12007 0.12719 Eigenvalues --- 0.15250 0.15711 0.15815 0.15950 0.15960 Eigenvalues --- 0.15998 0.16007 0.16008 0.16037 0.16150 Eigenvalues --- 0.16236 0.16522 0.18874 0.21001 0.22037 Eigenvalues --- 0.22582 0.22975 0.23036 0.23664 0.23727 Eigenvalues --- 0.23839 0.24295 0.24742 0.24805 0.24954 Eigenvalues --- 0.25054 0.25266 0.25832 0.25950 0.26343 Eigenvalues --- 0.27538 0.28994 0.32250 0.33648 0.34330 Eigenvalues --- 0.34433 0.34837 0.34986 0.35240 0.35341 Eigenvalues --- 0.35368 0.35401 0.35450 0.35579 0.35798 Eigenvalues --- 0.35851 0.35957 0.36206 0.36999 0.40409 Eigenvalues --- 0.40706 0.40952 0.41339 0.42131 0.42491 Eigenvalues --- 0.43262 0.44442 0.44910 0.45638 0.45967 Eigenvalues --- 0.46478 0.46668 0.47089 0.47536 0.49055 Eigenvalues --- 0.49548 0.51414 0.51672 0.52453 0.52525 Eigenvalues --- 0.53647 0.54411 0.55411 0.56270 0.57237 Eigenvalues --- 0.60217 0.67062 1.26998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.52125496D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.92863664D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76747 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 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D63 -3.10815 -0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11467 -0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 -0.00000 0.00000 -0.00000 -0.00000 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00003 -0.00003 -3.08506 D80 0.05688 -0.00000 0.00000 -0.00003 -0.00003 0.05685 D81 0.06755 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-0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.206795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197594 5.351218 7.723076 2 9 0 -0.351448 7.412373 1.488960 3 9 0 2.969380 10.153668 4.811157 4 8 0 2.744512 5.923781 5.048026 5 1 0 1.798226 5.735780 4.992922 6 7 0 5.145898 6.096535 1.610928 7 7 0 4.904094 8.155177 2.515770 8 7 0 4.750342 7.200313 3.458158 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116464 9.160993 15.935327 11 6 0 5.139595 7.442900 1.429930 12 6 0 4.892690 5.983001 2.900736 13 6 0 4.428732 7.546264 4.818428 14 6 0 2.933035 7.315288 5.139483 15 6 0 2.023390 8.094932 4.132478 16 6 0 1.200374 7.391775 3.247527 17 6 0 0.433755 8.101265 2.335460 18 6 0 0.406876 9.497959 2.325297 19 6 0 1.252941 10.178771 3.177283 20 6 0 2.057611 9.486809 4.038907 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215822 7.116935 7.596727 23 6 0 1.756144 5.499254 9.344249 24 6 0 1.640009 6.842446 9.726897 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061376 6.429073 12.131469 27 6 0 0.705752 6.899092 13.385327 28 6 0 0.549583 8.275701 13.592400 29 6 0 0.753453 9.173308 12.535720 30 6 0 1.108344 8.692879 11.286405 31 6 0 0.182254 8.764379 14.884819 32 1 0 5.319716 7.913523 0.472835 33 1 0 4.804480 5.067722 3.467802 34 1 0 1.182471 6.309104 3.206041 35 1 0 -0.322606 9.997889 1.688772 36 1 0 2.599811 8.915537 6.602660 37 1 0 1.593535 4.616946 9.948378 38 1 0 1.182602 5.360133 11.993161 39 1 0 0.549707 6.207022 14.205470 40 1 0 0.632226 10.238561 12.699481 41 1 0 1.267666 9.378801 10.462054 42 1 0 4.684203 8.594224 4.960697 43 1 0 5.018566 6.927921 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439573 4.574099 0.966353 0.000000 6 N 6.826885 5.653947 5.607052 4.196445 4.772309 7 N 6.504104 5.406183 3.606367 4.006900 4.651471 8 N 5.303320 5.472748 3.704692 2.860170 3.635292 9 N 2.600210 7.603623 4.751535 4.200939 4.248524 10 N 9.343998 14.553708 11.586846 11.713157 11.624730 11 C 7.254942 5.491445 4.846730 4.597256 5.174351 12 C 5.560365 5.615798 4.974263 3.037932 3.743536 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018850 2.345450 3.633508 2.789473 2.479143 17 C 6.300817 1.344499 4.095220 4.176009 3.810434 18 C 7.038335 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881537 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392823 2.688777 22 C 1.770325 6.631966 4.189152 2.863390 2.976874 23 C 1.686710 8.355090 6.609420 4.428840 4.357954 24 C 2.559289 8.494370 6.074201 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353436 6.299853 26 C 4.678321 10.780814 8.432085 7.298180 7.209886 27 C 6.056615 11.954274 9.446304 8.638192 8.542790 28 C 6.761472 12.167599 9.300130 9.129927 9.053250 29 C 6.313117 11.240667 8.095697 8.401744 8.354757 30 C 5.005045 9.988024 6.893925 7.018712 6.987726 31 C 8.185464 13.474487 10.544044 10.554461 10.470597 32 H 8.299341 5.783231 5.418798 5.614546 6.129816 33 H 4.998358 5.999733 5.571269 2.733755 3.436546 34 H 4.727751 2.553131 4.533223 2.445680 1.975044 35 H 8.022206 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208854 3.374674 3.653033 37 H 2.419919 9.119162 7.677192 5.200578 5.084312 38 H 4.389067 10.812180 8.817694 7.140879 7.037290 39 H 6.743097 12.805256 10.473010 9.421049 9.308701 40 H 7.148503 11.603048 8.227706 9.034591 9.001424 41 H 4.958648 9.327635 5.952217 6.590139 6.592762 42 H 4.932651 6.229568 2.322681 3.301710 4.062094 43 H 3.922628 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523676 12 C 1.319322 2.206055 1.346414 6.798544 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387382 2.478443 3.777675 11.369095 15 C 4.483511 3.303912 2.948105 4.632349 12.042537 16 C 4.463549 3.851727 3.561362 5.553270 12.878061 17 C 5.171865 4.474299 4.550285 6.586837 13.652185 18 C 5.876933 4.697267 5.042643 6.827025 13.624256 19 C 5.854335 4.226518 4.602382 6.121895 12.871629 20 C 5.189081 3.492228 3.579963 5.031797 12.097833 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742133 5.841307 4.853710 1.340050 8.896628 23 C 8.464717 7.974436 6.819449 2.304577 7.768996 24 C 8.872238 8.023582 7.007092 1.339337 6.856053 25 C 10.294595 9.331485 8.370365 2.436388 5.385378 26 C 11.290513 10.497980 9.456723 3.715768 4.829081 27 C 12.609341 11.719688 10.723718 4.856651 3.506385 28 C 13.016550 11.902438 11.022963 5.057336 2.591653 29 C 12.170094 10.893292 10.112862 4.213147 3.509165 30 C 10.800820 9.571880 8.762041 2.828602 4.830296 31 C 14.420518 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437667 33 H 2.150118 3.232440 2.133300 6.588495 14.014625 34 H 4.277654 4.211287 3.686125 5.762596 13.109356 35 H 6.717974 5.603384 6.057389 7.740377 14.272604 36 H 6.272697 4.752950 4.177879 2.555496 9.723018 37 H 9.182676 8.872572 7.665649 3.341613 7.708179 38 H 11.137359 10.558537 9.431930 4.075384 5.628035 39 H 13.407448 12.625572 11.581739 5.820454 3.487425 40 H 12.668292 11.238207 10.563706 4.851490 3.491761 41 H 10.205704 8.824074 8.119693 2.464676 5.649777 42 H 4.203875 2.493749 2.050606 4.786081 11.992086 43 H 3.978747 3.228537 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769658 2.560710 1.565043 0.000000 16 C 4.338633 3.967128 3.593590 2.566605 1.398186 17 C 4.837185 4.968770 4.736349 3.837540 2.399219 18 C 5.236753 5.727878 5.118607 4.366369 2.801340 19 C 5.064021 5.561361 4.439493 3.856486 2.418341 20 C 4.525810 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523020 3.577742 2.567447 3.604792 23 C 8.823941 7.182672 5.640569 4.728964 5.828509 24 C 9.024816 7.610194 5.689060 4.789558 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019672 26 C 11.497071 10.004218 8.128208 7.292212 8.227053 27 C 12.762688 11.326796 9.363288 8.551488 9.422389 28 C 13.026413 11.765659 9.620939 8.834877 9.575746 29 C 12.065286 10.961033 8.701238 7.931402 8.566803 30 C 10.722105 9.590837 7.360328 6.558347 7.236956 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275579 4.928658 33 H 3.147490 1.080315 2.847551 3.368734 4.164163 34 H 4.483179 3.737014 3.829956 2.795546 2.180507 35 H 6.035778 6.692346 6.195194 5.450042 3.885440 36 H 5.947797 5.249886 2.898852 2.193792 2.665980 37 H 9.650103 7.900619 6.552528 5.674573 6.790129 38 H 11.470725 9.839964 8.172718 7.338906 8.365189 39 H 13.631173 12.112336 10.244850 9.439313 10.353797 40 H 12.455314 11.501162 9.152754 8.425723 8.940023 41 H 10.015927 9.046866 6.723172 5.946537 6.502535 42 H 3.741556 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768328 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474618 5.641418 6.060490 5.462002 4.277781 23 C 6.407849 7.592252 8.189985 7.757742 6.643652 24 C 6.517459 7.594276 7.959652 7.360593 6.286515 25 C 7.820762 8.806670 9.051003 8.393172 7.398448 26 C 8.937031 9.957506 10.295992 9.709499 8.708144 27 C 10.161809 11.118398 11.365197 10.735915 9.791800 28 C 10.402945 11.258888 11.334104 10.610894 9.747316 29 C 9.468058 10.261422 10.221460 9.425539 8.602031 30 C 8.144010 8.995805 9.024504 8.245402 7.352391 31 C 11.762107 12.569383 12.582932 11.841169 11.030533 32 H 4.994008 5.232326 5.484346 5.383684 5.082660 33 H 4.294103 5.439469 6.345962 6.230622 5.234480 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891404 2.682007 37 H 7.263308 8.452342 9.129283 8.769129 7.671556 38 H 8.978529 10.067063 10.544712 10.047085 9.003624 39 H 11.040992 12.020763 12.328389 11.742667 10.788409 40 H 9.887690 10.583967 10.403027 9.542595 8.809221 41 H 7.483461 8.268557 8.183030 7.328578 6.472441 42 H 4.064222 5.020079 5.104665 4.179105 2.923251 43 H 4.457163 5.692980 6.160357 5.490160 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596907 7.811437 9.860513 10.016243 11.359711 33 H 4.653270 5.286628 6.634093 7.234624 8.680106 34 H 3.870444 4.582415 6.217922 6.558609 7.926464 35 H 6.000600 7.046094 9.119498 8.855514 9.882819 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845877 2.713861 2.746347 2.166696 39 H 8.158390 6.875999 5.058448 4.652971 3.404579 40 H 6.950936 6.187925 5.914541 4.624443 3.405366 41 H 4.472438 3.771623 4.066815 2.666870 2.148453 42 H 2.698382 3.901786 6.112928 5.920515 7.114298 43 H 2.777342 3.505477 5.240666 5.412083 6.726027 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500432 13.749552 13.964539 12.959592 11.630837 33 H 9.535367 10.886266 11.441275 10.746804 9.377299 34 H 8.927055 10.207507 10.589830 9.768860 8.424973 35 H 11.122130 12.143700 12.059147 10.931336 9.791079 36 H 6.254359 7.325167 7.312270 6.219058 4.920520 37 H 2.886674 4.220067 5.268323 5.306648 4.317286 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320620 9.469737 9.576160 8.553777 7.267123 43 H 7.738719 8.987957 9.342332 8.528640 7.203485 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859958 4.163398 0.000000 34 H 11.975920 5.211657 3.837772 0.000000 35 H 13.263185 6.136684 7.332019 4.263156 0.000000 36 H 8.629113 6.780610 5.430799 4.509918 5.818789 37 H 6.600104 10.702231 7.246463 6.963582 10.042272 38 H 4.577256 12.504136 9.267429 8.838213 11.399774 39 H 2.671444 14.637295 11.605973 11.018087 13.107224 40 H 2.674208 13.299219 11.374056 10.289256 11.054652 41 H 4.595268 10.878908 8.945055 7.879087 8.937713 42 H 10.898839 4.583464 3.831373 4.534613 6.143608 43 H 10.716429 5.131479 2.763154 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611117 2.214121 0.000000 39 H 8.327166 4.662698 2.451956 0.000000 40 H 6.541636 6.332080 4.959925 4.304430 0.000000 41 H 4.109032 4.800554 4.301304 4.958711 2.479728 42 H 2.672822 7.088577 8.495651 10.404740 8.888820 43 H 3.319245 6.071379 7.703041 9.812227 9.057390 41 42 43 41 H 0.000000 42 H 6.523282 0.000000 43 H 6.685839 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278661768 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 4.22D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1172 370. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3196 996. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000886 0.000000141 0.000000281 2 9 -0.000001274 -0.000001446 0.000000626 3 9 -0.000001327 -0.000000061 -0.000000568 4 8 0.000000104 -0.000000037 0.000000059 5 1 0.000000050 -0.000000345 0.000000326 6 7 -0.000000778 0.000000241 -0.000000540 7 7 -0.000001264 0.000000273 -0.000000768 8 7 -0.000000680 0.000000319 -0.000000583 9 7 0.000000427 0.000000120 0.000000041 10 7 0.000001745 0.000000444 0.000000351 11 6 -0.000001334 0.000000239 -0.000000730 12 6 -0.000000557 0.000000338 -0.000000434 13 6 -0.000000510 0.000000406 -0.000000509 14 6 -0.000000380 0.000000013 -0.000000144 15 6 -0.000000770 -0.000000429 0.000000037 16 6 -0.000000876 -0.000000750 0.000000217 17 6 -0.000001287 -0.000001112 0.000000373 18 6 -0.000001682 -0.000001163 0.000000160 19 6 -0.000001698 -0.000000710 -0.000000081 20 6 -0.000001238 -0.000000332 -0.000000157 21 6 -0.000000191 0.000000049 -0.000000159 22 6 0.000000313 0.000000127 0.000000044 23 6 0.000001218 0.000000191 0.000000349 24 6 0.000000893 0.000000209 0.000000272 25 6 0.000001114 0.000000265 0.000000240 26 6 0.000001641 0.000000343 0.000000394 27 6 0.000001810 0.000000416 0.000000443 28 6 0.000001445 0.000000340 0.000000271 29 6 0.000000879 0.000000262 0.000000167 30 6 0.000000736 0.000000189 0.000000106 31 6 0.000001569 0.000000419 0.000000374 32 1 -0.000001669 0.000000144 -0.000000829 33 1 -0.000000082 0.000000367 -0.000000330 34 1 -0.000000527 -0.000000778 0.000000399 35 1 -0.000002039 -0.000001401 0.000000298 36 1 -0.000000481 0.000000092 -0.000000272 37 1 0.000001647 0.000000205 0.000000524 38 1 0.000001937 0.000000332 0.000000510 39 1 0.000002212 0.000000427 0.000000582 40 1 0.000000606 0.000000265 0.000000042 41 1 0.000000320 0.000000180 -0.000000017 42 1 -0.000000771 0.000000532 -0.000000746 43 1 -0.000000137 0.000000678 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000018 Search for a local minimum. Step number 88 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 88 DE= 2.00D-11 DEPred=-2.21D-12 R=-9.07D+00 Trust test=-9.07D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 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 --- 0.00074 0.00278 0.00432 0.00437 0.00654 Eigenvalues --- 0.01154 0.01518 0.01565 0.01690 0.01799 Eigenvalues --- 0.01834 0.01838 0.01941 0.02055 0.02072 Eigenvalues --- 0.02076 0.02110 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02194 0.02211 0.02218 0.02306 Eigenvalues --- 0.02386 0.02445 0.02486 0.02511 0.02535 Eigenvalues --- 0.02667 0.04007 0.04320 0.04762 0.05165 Eigenvalues --- 0.05522 0.06364 0.06576 0.07062 0.07324 Eigenvalues --- 0.07680 0.08394 0.09371 0.11967 0.12711 Eigenvalues --- 0.15222 0.15716 0.15818 0.15951 0.15960 Eigenvalues --- 0.15996 0.16007 0.16008 0.16039 0.16156 Eigenvalues --- 0.16242 0.16518 0.18827 0.21059 0.22034 Eigenvalues --- 0.22581 0.22953 0.23033 0.23666 0.23729 Eigenvalues --- 0.23848 0.24295 0.24743 0.24817 0.24972 Eigenvalues --- 0.25058 0.25260 0.25831 0.25950 0.26335 Eigenvalues --- 0.27547 0.29003 0.32212 0.33640 0.34342 Eigenvalues --- 0.34418 0.34849 0.34985 0.35243 0.35343 Eigenvalues --- 0.35370 0.35403 0.35450 0.35580 0.35813 Eigenvalues --- 0.35853 0.35957 0.36266 0.37038 0.40443 Eigenvalues --- 0.40715 0.41053 0.41358 0.42142 0.42491 Eigenvalues --- 0.43259 0.44441 0.44966 0.45635 0.46014 Eigenvalues --- 0.46512 0.46668 0.47092 0.47511 0.49080 Eigenvalues --- 0.49550 0.51421 0.51727 0.52451 0.52624 Eigenvalues --- 0.53657 0.54355 0.55444 0.56170 0.57167 Eigenvalues --- 0.60206 0.67054 1.26995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-5.51137448D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.37842609D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 -0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00001 -0.00001 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 -0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.13685 0.00000 0.00000 0.00000 0.00000 3.13685 D10 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D11 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10648 -0.00000 0.00000 -0.00000 -0.00000 -3.10648 D14 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D15 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D16 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D17 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D18 3.10427 0.00000 0.00000 0.00000 0.00000 3.10428 D19 -0.03799 -0.00000 0.00000 -0.00000 -0.00000 -0.03799 D20 1.78242 -0.00000 0.00000 -0.00000 -0.00000 1.78242 D21 -0.33284 -0.00000 0.00000 -0.00000 -0.00000 -0.33284 D22 -2.41164 -0.00000 0.00000 -0.00000 -0.00000 -2.41164 D23 -1.31094 0.00000 0.00000 -0.00000 -0.00000 -1.31094 D24 2.85700 -0.00000 0.00000 -0.00000 -0.00000 2.85700 D25 0.77819 0.00000 0.00000 -0.00000 -0.00000 0.77819 D26 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00954 -0.00000 0.00000 -0.00000 -0.00000 -0.00954 D29 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 0.00000 0.00000 1.14619 D31 -0.96776 -0.00000 0.00000 0.00000 0.00000 -0.96776 D32 -3.01125 0.00000 0.00000 -0.00000 -0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 0.00000 0.00000 -3.04700 D34 1.12223 -0.00000 0.00000 0.00000 0.00000 1.12223 D35 -0.92126 0.00000 0.00000 -0.00000 -0.00000 -0.92126 D36 -0.95802 0.00000 0.00000 0.00000 0.00000 -0.95802 D37 -3.07197 -0.00000 0.00000 0.00000 0.00000 -3.07197 D38 1.16773 0.00000 0.00000 -0.00000 -0.00000 1.16773 D39 -0.04576 0.00000 0.00000 -0.00000 -0.00000 -0.04576 D40 -3.12752 0.00000 0.00000 -0.00000 -0.00000 -3.12752 D41 1.99850 0.00000 0.00000 -0.00000 -0.00000 1.99850 D42 -1.08325 0.00000 0.00000 -0.00000 -0.00000 -1.08325 D43 -2.17921 -0.00000 0.00000 -0.00000 -0.00000 -2.17921 D44 1.02222 0.00000 0.00000 -0.00000 -0.00000 1.02222 D45 0.09491 0.00000 0.00000 0.00001 0.00001 0.09492 D46 -3.03436 0.00000 0.00000 0.00000 0.00000 -3.03436 D47 -1.95968 0.00000 0.00000 0.00001 0.00001 -1.95968 D48 1.19423 0.00000 0.00000 0.00000 0.00000 1.19423 D49 2.22540 0.00000 0.00000 0.00001 0.00001 2.22541 D50 -0.90387 0.00000 0.00000 0.00000 0.00000 -0.90386 D51 -3.10682 0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 -0.00000 -0.00000 -0.02302 D54 3.05273 0.00000 0.00000 -0.00000 -0.00000 3.05273 D55 0.05927 0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 -0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 -0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 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D82 -3.07376 0.00000 0.00000 0.00007 0.00007 -3.07369 D83 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00001 0.00001 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 0.00000 0.00000 -0.00001 -0.00001 3.13580 D94 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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=-8.033909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197568 5.351220 7.723071 2 9 0 -0.351433 7.412407 1.488936 3 9 0 2.969394 10.153668 4.811161 4 8 0 2.744487 5.923783 5.048023 5 1 0 1.798200 5.735790 4.992916 6 7 0 5.145895 6.096517 1.610937 7 7 0 4.904102 8.155160 2.515780 8 7 0 4.750338 7.200296 3.458166 9 7 0 1.890974 7.721233 8.747830 10 7 0 -0.116449 9.160984 15.935336 11 6 0 5.139603 7.442882 1.429940 12 6 0 4.892679 5.982984 2.900744 13 6 0 4.428724 7.546249 4.818435 14 6 0 2.933024 7.315287 5.139482 15 6 0 2.023391 8.094941 4.132472 16 6 0 1.200376 7.391792 3.247514 17 6 0 0.433769 8.101291 2.335443 18 6 0 0.406903 9.497985 2.325282 19 6 0 1.252967 10.178788 3.177275 20 6 0 2.057625 9.486818 4.038904 21 6 0 2.582342 7.838043 6.474527 22 6 0 2.215807 7.116937 7.596724 23 6 0 1.756125 5.499256 9.344245 24 6 0 1.640001 6.842448 9.726896 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061454 6.429078 12.131489 27 6 0 0.705835 6.899094 13.385349 28 6 0 0.549590 8.275696 13.592406 29 6 0 0.753381 9.173301 12.535707 30 6 0 1.108269 8.692874 11.286391 31 6 0 0.182265 8.764373 14.884826 32 1 0 5.319732 7.913504 0.472846 33 1 0 4.804459 5.067705 3.467809 34 1 0 1.182465 6.309122 3.206026 35 1 0 -0.322571 9.997922 1.688752 36 1 0 2.599805 8.915537 6.602659 37 1 0 1.593507 4.616949 9.948373 38 1 0 1.182746 5.360143 11.993193 39 1 0 0.549853 6.207027 14.205506 40 1 0 0.632097 10.238548 12.699455 41 1 0 1.267531 9.378793 10.462025 42 1 0 4.684205 8.594206 4.960707 43 1 0 5.018549 6.927899 5.499768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043461 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789773 4.946496 4.242477 0.000000 5 H 2.785882 4.439576 4.574098 0.966353 0.000000 6 N 6.826880 5.653943 5.607055 4.196446 4.772313 7 N 6.504099 5.406176 3.606370 4.006899 4.651471 8 N 5.303314 5.472744 3.704694 2.860170 3.635294 9 N 2.600210 7.603637 4.751535 4.200938 4.248525 10 N 9.343997 14.553736 11.586851 11.713156 11.624732 11 C 7.254937 5.491438 4.846733 4.597256 5.174353 12 C 5.560359 5.615796 4.974266 3.037933 3.743540 13 C 4.270027 5.826953 2.988030 2.349843 3.198103 14 C 3.327670 4.911575 2.857538 1.407194 1.950415 15 C 4.522250 3.618553 2.365142 2.464171 2.521243 16 C 5.018858 2.345450 3.633507 2.789473 2.479145 17 C 6.300827 1.344499 4.095220 4.176008 3.810436 18 C 7.038344 2.371536 3.629860 5.064834 4.817270 19 C 6.697906 3.616276 2.369882 4.881536 4.830534 20 C 5.540383 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800373 2.877276 2.392822 2.688776 22 C 1.770326 6.631976 4.189151 2.863390 2.976874 23 C 1.686710 8.355108 6.609419 4.428839 4.357957 24 C 2.559288 8.494390 6.074201 4.894456 4.864184 25 C 3.990159 9.714696 7.077528 6.353435 6.299856 26 C 4.678320 10.780868 8.432081 7.298179 7.209900 27 C 6.056613 11.954327 9.446303 8.638191 8.542802 28 C 6.761470 12.167625 9.300133 9.129926 9.053252 29 C 6.313116 11.240663 8.095705 8.401743 8.354748 30 C 5.005044 9.988015 6.893932 7.018711 6.987716 31 C 8.185462 13.474514 10.544048 10.554461 10.470599 32 H 8.299336 5.783222 5.418801 5.614546 6.129817 33 H 4.998352 5.999732 5.571272 2.733757 3.436551 34 H 4.727759 2.553131 4.533223 2.445680 1.975048 35 H 8.022216 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092567 2.208852 3.374674 3.653031 37 H 2.419920 9.119181 7.677192 5.200578 5.084316 38 H 4.389064 10.812258 8.817686 7.140877 7.037314 39 H 6.743095 12.805328 10.473007 9.421048 9.308719 40 H 7.148502 11.603023 8.227718 9.034590 9.001410 41 H 4.958647 9.327596 5.952229 6.590138 6.592741 42 H 4.932645 6.229566 2.322683 3.301710 4.062094 43 H 3.922618 6.719987 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010584 6.935826 6.035551 0.000000 10 N 15.565077 14.363221 13.535498 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011402 15.523674 12 C 1.319322 2.206055 1.346414 6.798540 14.321021 13 C 3.592228 2.428781 1.439948 4.680912 12.118229 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303909 2.948104 4.632355 12.042548 16 C 4.463547 3.851721 3.561359 5.553280 12.878078 17 C 5.171862 4.474293 4.550282 6.586850 13.652208 18 C 5.876932 4.697262 5.042641 6.827037 13.624282 19 C 5.854336 4.226516 4.602382 6.121904 12.871649 20 C 5.189083 3.492228 3.579964 5.031802 12.097845 21 C 5.767081 4.600306 3.769000 2.378978 9.926759 22 C 6.742130 5.841304 4.853706 1.340050 8.896628 23 C 8.464710 7.974430 6.819442 2.304578 7.768994 24 C 8.872232 8.023576 7.007085 1.339337 6.856052 25 C 10.294589 9.331480 8.370359 2.436389 5.385378 26 C 11.290494 10.497960 9.456700 3.715766 4.829081 27 C 12.609323 11.719671 10.723698 4.856650 3.506385 28 C 13.016545 11.902435 11.022957 5.057337 2.591653 29 C 12.170102 10.893302 10.112871 4.213150 3.509164 30 C 10.800828 9.571891 8.762052 2.828605 4.830296 31 C 14.420514 13.253686 12.404926 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959280 16.437666 33 H 2.150117 3.232440 2.133300 6.588491 14.014617 34 H 4.277650 4.211280 3.686121 5.762606 13.109372 35 H 6.717972 5.603379 6.057387 7.740392 14.272635 36 H 6.272698 4.752951 4.177880 2.555496 9.723021 37 H 9.182670 8.872566 7.665642 3.341612 7.708173 38 H 11.137327 10.558503 9.431892 4.075380 5.628036 39 H 13.407423 12.625546 11.581709 5.820452 3.487425 40 H 12.668308 11.238229 10.563727 4.851494 3.491760 41 H 10.205724 8.824100 8.119719 2.464681 5.649777 42 H 4.203875 2.493749 2.050607 4.786075 11.992081 43 H 3.978746 3.228537 2.077084 4.578319 11.842971 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769659 2.560709 1.565043 0.000000 16 C 4.338628 3.967126 3.593589 2.566605 1.398186 17 C 4.837180 4.968769 4.736347 3.837539 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064020 5.561362 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832572 5.523017 3.577737 2.567447 3.604796 23 C 8.823935 7.182665 5.640561 4.728963 5.828515 24 C 9.024811 7.610187 5.689052 4.789557 5.745721 25 C 10.388013 9.035292 7.007977 6.158270 7.019680 26 C 11.497053 10.004195 8.128182 7.292208 8.227070 27 C 12.762672 11.326776 9.363265 8.551486 9.422405 28 C 13.026410 11.765652 9.620932 8.834878 9.575756 29 C 12.065295 10.961041 8.701249 7.931406 8.566804 30 C 10.722115 9.590846 7.360341 6.558351 7.236955 31 C 14.399843 13.173547 10.993110 10.229284 10.929364 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483172 3.737011 3.829954 2.795546 2.180507 35 H 6.035773 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665981 37 H 9.650098 7.900612 6.552521 5.674572 6.790135 38 H 11.470695 9.839927 8.172674 7.338898 8.365210 39 H 13.631149 12.112307 10.244817 9.439308 10.353818 40 H 12.455333 11.501179 9.152778 8.425730 8.940020 41 H 10.015949 9.046888 6.723204 5.946544 6.502525 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670941 4.970331 4.256548 2.987649 22 C 4.474625 5.641427 6.060498 5.462007 4.277784 23 C 6.407861 7.592267 8.189999 7.757751 6.643658 24 C 6.517472 7.594292 7.959668 7.360604 6.286521 25 C 7.820777 8.806688 9.051022 8.393186 7.398456 26 C 8.937064 9.957550 10.296034 9.709528 8.708160 27 C 10.161841 11.118440 11.365240 10.735945 9.791816 28 C 10.402960 11.258910 11.334127 10.610911 9.747326 29 C 9.468057 10.261420 10.221460 9.425542 8.602034 30 C 8.144006 8.995798 9.024500 8.245401 7.352393 31 C 11.762124 12.569405 12.582957 11.841188 11.030545 32 H 4.994003 5.232319 5.484341 5.383682 5.082660 33 H 4.294103 5.439469 6.345963 6.230624 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263320 8.452357 9.129298 8.769139 7.671561 38 H 8.978575 10.067125 10.544771 10.047123 9.003642 39 H 11.041034 12.020820 12.328446 11.742706 10.788429 40 H 9.887677 10.583948 10.403010 9.542587 8.809221 41 H 7.483438 8.268525 8.182999 7.328559 6.472433 42 H 4.064221 5.020077 5.104664 4.179105 2.923251 43 H 4.457161 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024906 4.729669 3.019248 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470387 5.546248 4.968855 3.756113 2.421037 30 C 5.104670 4.162194 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620880 5.694122 4.223440 32 H 6.596907 7.811435 9.860508 10.016238 11.359707 33 H 4.653271 5.286625 6.634085 7.234617 8.680098 34 H 3.870447 4.582422 6.217934 6.558622 7.926478 35 H 6.000604 7.046103 9.119515 8.855533 9.882843 36 H 1.085226 2.090594 4.460837 3.870372 4.926530 37 H 4.839509 3.488187 1.081611 2.236976 2.941647 38 H 6.209230 4.845873 2.713861 2.746346 2.166696 39 H 8.158386 6.875997 5.058447 4.652970 3.404579 40 H 6.950943 6.187929 5.914538 4.624443 3.405366 41 H 4.472446 3.771627 4.066812 2.666870 2.148453 42 H 2.698381 3.901782 6.112919 5.920506 7.114289 43 H 2.777340 3.505470 5.240652 5.412070 6.726013 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500416 13.749538 13.964537 12.959601 11.630846 33 H 9.535343 10.886243 11.441266 10.746810 9.377307 34 H 8.927089 10.207539 10.589845 9.768857 8.424967 35 H 11.122181 12.143753 12.059175 10.931336 9.791073 36 H 6.254355 7.325165 7.312273 6.219066 4.920528 37 H 2.886673 4.220065 5.268317 5.306642 4.317280 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320590 9.469711 9.576154 8.553792 7.267140 43 H 7.738678 8.987920 9.342320 8.528653 7.203501 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859950 4.163398 0.000000 34 H 11.975935 5.211650 3.837771 0.000000 35 H 13.263215 6.136678 7.332020 4.263156 0.000000 36 H 8.629116 6.780611 5.430800 4.509919 5.818790 37 H 6.600098 10.702227 7.246455 6.963595 10.042289 38 H 4.577257 12.504108 9.267389 8.838262 11.399846 39 H 2.671444 14.637274 11.605941 11.018130 13.107294 40 H 2.674208 13.299238 11.374072 10.289242 11.054631 41 H 4.595268 10.878929 8.945077 7.879063 8.937676 42 H 10.898833 4.583464 3.831372 4.534611 6.143607 43 H 10.716417 5.131479 2.763153 4.512170 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611108 2.214125 0.000000 39 H 8.327161 4.662697 2.451957 0.000000 40 H 6.541648 6.332072 4.959926 4.304430 0.000000 41 H 4.109047 4.800548 4.301304 4.958711 2.479728 42 H 2.672823 7.088569 8.495602 10.404702 8.888851 43 H 3.319246 6.071367 7.702975 9.812175 9.057420 41 42 43 41 H 0.000000 42 H 6.523323 0.000000 43 H 6.685881 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168474 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5276980814 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000063 0.000036 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3034. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2351 1843. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3034. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1765 1231. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000868 0.000000125 0.000000291 2 9 -0.000001282 -0.000001458 0.000000625 3 9 -0.000001321 -0.000000040 -0.000000532 4 8 0.000000069 -0.000000023 0.000000036 5 1 0.000000072 -0.000000359 0.000000326 6 7 -0.000000921 0.000000245 -0.000000609 7 7 -0.000001220 0.000000264 -0.000000737 8 7 -0.000000770 0.000000343 -0.000000613 9 7 0.000000404 0.000000166 0.000000025 10 7 0.000001734 0.000000442 0.000000348 11 6 -0.000001266 0.000000199 -0.000000697 12 6 -0.000000404 0.000000360 -0.000000421 13 6 -0.000000558 0.000000425 -0.000000545 14 6 -0.000000341 0.000000013 -0.000000158 15 6 -0.000000835 -0.000000428 -0.000000001 16 6 -0.000000814 -0.000000739 0.000000272 17 6 -0.000001249 -0.000001047 0.000000362 18 6 -0.000001683 -0.000001103 0.000000223 19 6 -0.000001746 -0.000000808 -0.000000136 20 6 -0.000001245 -0.000000361 -0.000000210 21 6 -0.000000173 0.000000094 -0.000000215 22 6 0.000000294 0.000000059 0.000000119 23 6 0.000001269 0.000000187 0.000000326 24 6 0.000000909 0.000000177 0.000000288 25 6 0.000001095 0.000000277 0.000000233 26 6 0.000001629 0.000000328 0.000000385 27 6 0.000001775 0.000000370 0.000000454 28 6 0.000001435 0.000000331 0.000000289 29 6 0.000000910 0.000000302 0.000000156 30 6 0.000000760 0.000000189 0.000000091 31 6 0.000001586 0.000000428 0.000000398 32 1 -0.000001680 0.000000141 -0.000000817 33 1 -0.000000079 0.000000360 -0.000000317 34 1 -0.000000531 -0.000000770 0.000000409 35 1 -0.000002009 -0.000001425 0.000000321 36 1 -0.000000480 0.000000110 -0.000000263 37 1 0.000001645 0.000000198 0.000000505 38 1 0.000001901 0.000000343 0.000000533 39 1 0.000002200 0.000000430 0.000000572 40 1 0.000000620 0.000000272 0.000000048 41 1 0.000000335 0.000000182 -0.000000002 42 1 -0.000000769 0.000000520 -0.000000751 43 1 -0.000000135 0.000000679 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002200 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000021 Search for a local minimum. Step number 89 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 89 DE= -3.91D-11 DEPred=-8.03D-12 R= 4.87D+00 Trust test= 4.87D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 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 --- 0.00085 0.00282 0.00410 0.00437 0.00644 Eigenvalues --- 0.01153 0.01518 0.01565 0.01691 0.01799 Eigenvalues --- 0.01813 0.01837 0.01925 0.02053 0.02073 Eigenvalues --- 0.02076 0.02115 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02195 0.02211 0.02218 0.02305 Eigenvalues --- 0.02393 0.02456 0.02493 0.02514 0.02532 Eigenvalues --- 0.02656 0.03997 0.04312 0.04762 0.05165 Eigenvalues --- 0.05523 0.06356 0.06569 0.07112 0.07322 Eigenvalues --- 0.07682 0.08395 0.09354 0.11985 0.12721 Eigenvalues --- 0.15252 0.15702 0.15819 0.15948 0.15959 Eigenvalues --- 0.15997 0.16007 0.16009 0.16035 0.16146 Eigenvalues --- 0.16231 0.16519 0.18857 0.21007 0.22037 Eigenvalues --- 0.22583 0.22973 0.23032 0.23653 0.23705 Eigenvalues --- 0.23845 0.24290 0.24748 0.24800 0.24953 Eigenvalues --- 0.25053 0.25268 0.25835 0.25951 0.26340 Eigenvalues --- 0.27530 0.28996 0.32213 0.33633 0.34318 Eigenvalues --- 0.34420 0.34833 0.34986 0.35239 0.35341 Eigenvalues --- 0.35369 0.35403 0.35449 0.35580 0.35794 Eigenvalues --- 0.35850 0.35954 0.36170 0.36982 0.40429 Eigenvalues --- 0.40707 0.41000 0.41337 0.42143 0.42492 Eigenvalues --- 0.43264 0.44426 0.44882 0.45639 0.45933 Eigenvalues --- 0.46492 0.46669 0.47096 0.47528 0.49051 Eigenvalues --- 0.49541 0.51396 0.51689 0.52449 0.52532 Eigenvalues --- 0.53625 0.54405 0.55423 0.56220 0.57219 Eigenvalues --- 0.60203 0.66995 1.26994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-9.10068605D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49369470D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 -0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00001 0.00001 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 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1.02222 D45 0.09492 -0.00000 0.00000 -0.00001 -0.00001 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00001 -0.00001 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22540 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00001 0.00001 -3.11467 D73 -3.06895 -0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00001 -0.00001 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00001 -0.00001 0.00250 D79 -3.08499 -0.00000 0.00000 -0.00008 -0.00008 -3.08507 D80 0.05692 -0.00000 0.00000 -0.00007 -0.00007 0.05684 D81 0.06758 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-0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.124755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197596 5.351219 7.723077 2 9 0 -0.351447 7.412370 1.488960 3 9 0 2.969377 10.153669 4.811157 4 8 0 2.744513 5.923782 5.048027 5 1 0 1.798227 5.735779 4.992922 6 7 0 5.145897 6.096536 1.610928 7 7 0 4.904095 8.155179 2.515770 8 7 0 4.750342 7.200314 3.458157 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116465 9.160993 15.935327 11 6 0 5.139595 7.442901 1.429930 12 6 0 4.892688 5.983002 2.900736 13 6 0 4.428731 7.546266 4.818428 14 6 0 2.933035 7.315288 5.139483 15 6 0 2.023389 8.094932 4.132478 16 6 0 1.200374 7.391773 3.247527 17 6 0 0.433755 8.101263 2.335459 18 6 0 0.406875 9.497957 2.325295 19 6 0 1.252939 10.178769 3.177281 20 6 0 2.057609 9.486808 4.038907 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215823 7.116935 7.596727 23 6 0 1.756147 5.499254 9.344249 24 6 0 1.640010 6.842446 9.726897 25 6 0 1.265422 7.317471 11.067666 26 6 0 1.061370 6.429073 12.131468 27 6 0 0.705746 6.899091 13.385325 28 6 0 0.549583 8.275701 13.592401 29 6 0 0.753459 9.173309 12.535721 30 6 0 1.108350 8.692879 11.286407 31 6 0 0.182253 8.764379 14.884819 32 1 0 5.319716 7.913524 0.472835 33 1 0 4.804478 5.067723 3.467802 34 1 0 1.182472 6.309103 3.206042 35 1 0 -0.322607 9.997886 1.688769 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593539 4.616946 9.948378 38 1 0 1.182591 5.360132 11.993158 39 1 0 0.549696 6.207021 14.205467 40 1 0 0.632237 10.238562 12.699483 41 1 0 1.267677 9.378802 10.462057 42 1 0 4.684202 8.594226 4.960696 43 1 0 5.018566 6.927924 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785880 4.439573 4.574099 0.966353 0.000000 6 N 6.826884 5.653945 5.607052 4.196444 4.772308 7 N 6.504104 5.406184 3.606369 4.006900 4.651472 8 N 5.303320 5.472747 3.704692 2.860170 3.635292 9 N 2.600210 7.603623 4.751535 4.200938 4.248524 10 N 9.343999 14.553708 11.586845 11.713156 11.624730 11 C 7.254942 5.491445 4.846731 4.597256 5.174352 12 C 5.560364 5.615796 4.974263 3.037931 3.743535 13 C 4.270033 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464172 2.521242 16 C 5.018850 2.345450 3.633508 2.789473 2.479143 17 C 6.300818 1.344499 4.095220 4.176009 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817269 19 C 6.697901 3.616276 2.369882 4.881537 4.830534 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809129 5.800370 2.877277 2.392822 2.688778 22 C 1.770325 6.631967 4.189152 2.863390 2.976874 23 C 1.686710 8.355091 6.609420 4.428839 4.357954 24 C 2.559289 8.494371 6.074201 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353435 6.299853 26 C 4.678321 10.780812 8.432085 7.298180 7.209885 27 C 6.056615 11.954273 9.446304 8.638191 8.542789 28 C 6.761472 12.167600 9.300130 9.129927 9.053250 29 C 6.313118 11.240670 8.095696 8.401743 8.354757 30 C 5.005045 9.988028 6.893924 7.018712 6.987727 31 C 8.185464 13.474487 10.544043 10.554461 10.470597 32 H 8.299341 5.783231 5.418799 5.614546 6.129816 33 H 4.998356 5.999729 5.571269 2.733753 3.436544 34 H 4.727751 2.553131 4.533223 2.445680 1.975043 35 H 8.022207 2.593386 4.539904 6.106567 5.794905 36 H 3.757855 6.092566 2.208854 3.374674 3.653033 37 H 2.419919 9.119163 7.677192 5.200577 5.084312 38 H 4.389067 10.812176 8.817695 7.140879 7.037288 39 H 6.743097 12.805252 10.473011 9.421049 9.308700 40 H 7.148503 11.603053 8.227705 9.034590 9.001426 41 H 4.958648 9.327641 5.952216 6.590139 6.592764 42 H 4.932651 6.229567 2.322681 3.301710 4.062093 43 H 3.922629 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387383 2.478443 3.777675 11.369095 15 C 4.483510 3.303913 2.948104 4.632349 12.042537 16 C 4.463547 3.851728 3.561361 5.553271 12.878061 17 C 5.171862 4.474300 4.550284 6.586838 13.652186 18 C 5.876930 4.697267 5.042642 6.827026 13.624258 19 C 5.854333 4.226518 4.602381 6.121896 12.871631 20 C 5.189080 3.492229 3.579963 5.031798 12.097833 21 C 5.767081 4.600308 3.769001 2.378978 9.926757 22 C 6.742132 5.841308 4.853709 1.340050 8.896628 23 C 8.464716 7.974436 6.819449 2.304577 7.768997 24 C 8.872237 8.023582 7.007092 1.339337 6.856053 25 C 10.294595 9.331485 8.370365 2.436388 5.385379 26 C 11.290514 10.497981 9.456724 3.715768 4.829081 27 C 12.609341 11.719689 10.723719 4.856651 3.506385 28 C 13.016549 11.902438 11.022963 5.057336 2.591653 29 C 12.170093 10.893291 10.112860 4.213147 3.509165 30 C 10.800819 9.571879 8.762040 2.828601 4.830296 31 C 14.420518 13.253689 12.404931 6.455272 1.161939 32 H 2.151026 2.098744 3.121699 8.959283 16.437668 33 H 2.150117 3.232440 2.133300 6.588494 14.014625 34 H 4.277652 4.211288 3.686124 5.762596 13.109356 35 H 6.717970 5.603384 6.057388 7.740380 14.272606 36 H 6.272696 4.752951 4.177879 2.555496 9.723017 37 H 9.182675 8.872572 7.665648 3.341613 7.708179 38 H 11.137361 10.558540 9.431933 4.075385 5.628035 39 H 13.407450 12.625574 11.581741 5.820454 3.487425 40 H 12.668290 11.238206 10.563704 4.851490 3.491761 41 H 10.205702 8.824073 8.119690 2.464675 5.649777 42 H 4.203875 2.493748 2.050606 4.786082 11.992087 43 H 3.978747 3.228536 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318099 3.259941 1.547105 0.000000 15 C 4.176080 3.769657 2.560710 1.565043 0.000000 16 C 4.338633 3.967126 3.593590 2.566605 1.398186 17 C 4.837185 4.968768 4.736348 3.837540 2.399219 18 C 5.236752 5.727875 5.118607 4.366370 2.801340 19 C 5.064020 5.561359 4.439492 3.856486 2.418341 20 C 4.525810 4.648630 3.161579 2.587111 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523020 3.577742 2.567447 3.604793 23 C 8.823941 7.182671 5.640570 4.728964 5.828509 24 C 9.024816 7.610193 5.689060 4.789557 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019672 26 C 11.497072 10.004219 8.128210 7.292212 8.227053 27 C 12.762689 11.326797 9.363290 8.551488 9.422389 28 C 13.026414 11.765659 9.620939 8.834877 9.575746 29 C 12.065285 10.961032 8.701237 7.931402 8.566803 30 C 10.722104 9.590836 7.360327 6.558346 7.236957 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275580 4.928658 33 H 3.147490 1.080315 2.847551 3.368733 4.164161 34 H 4.483179 3.737012 3.829956 2.795546 2.180507 35 H 6.035776 6.692343 6.195193 5.450043 3.885440 36 H 5.947798 5.249885 2.898852 2.193792 2.665981 37 H 9.650103 7.900618 6.552528 5.674572 6.790129 38 H 11.470728 9.839966 8.172721 7.338907 8.365188 39 H 13.631175 12.112338 10.244853 9.439313 10.353796 40 H 12.455313 11.501160 9.152752 8.425723 8.940024 41 H 10.015926 9.046863 6.723169 5.946536 6.502537 42 H 3.741556 3.332475 1.087991 2.175829 2.831106 43 H 4.104066 2.768329 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970329 4.256547 2.987649 22 C 4.474618 5.641419 6.060491 5.462003 4.277782 23 C 6.407849 7.592253 8.189986 7.757743 6.643653 24 C 6.517459 7.594276 7.959653 7.360595 6.286516 25 C 7.820762 8.806670 9.051004 8.393174 7.398449 26 C 8.937030 9.957505 10.295991 9.709500 8.708145 27 C 10.161808 11.118397 11.365197 10.735915 9.791800 28 C 10.402945 11.258889 11.334105 10.610895 9.747316 29 C 9.468060 10.261425 10.221464 9.425542 8.602032 30 C 8.144012 8.995808 9.024508 8.245405 7.352393 31 C 11.762107 12.569384 12.582934 11.841170 11.030534 32 H 4.994009 5.232326 5.484345 5.383683 5.082661 33 H 4.294100 5.439465 6.345959 6.230620 5.234478 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891406 2.682007 37 H 7.263308 8.452343 9.129285 8.769130 7.671556 38 H 8.978527 10.067061 10.544710 10.047085 9.003623 39 H 11.040990 12.020761 12.328388 11.742667 10.788409 40 H 9.887692 10.583971 10.403032 9.542598 8.809223 41 H 7.483465 8.268562 8.183035 7.328582 6.472443 42 H 4.064221 5.020078 5.104663 4.179104 2.923249 43 H 4.457163 5.692980 6.160356 5.490159 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222354 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216440 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793529 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596908 7.811437 9.860513 10.016243 11.359711 33 H 4.653269 5.286627 6.634092 7.234623 8.680105 34 H 3.870444 4.582415 6.217922 6.558609 7.926464 35 H 6.000602 7.046096 9.119500 8.855516 9.882822 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845878 2.713861 2.746348 2.166697 39 H 8.158390 6.876000 5.058448 4.652971 3.404579 40 H 6.950935 6.187925 5.914542 4.624443 3.405366 41 H 4.472437 3.771623 4.066815 2.666869 2.148453 42 H 2.698382 3.901787 6.112928 5.920516 7.114298 43 H 2.777341 3.505477 5.240666 5.412083 6.726027 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500433 13.749553 13.964539 12.959591 11.630836 33 H 9.535368 10.886266 11.441274 10.746802 9.377297 34 H 8.927054 10.207506 10.589831 9.768861 8.424974 35 H 11.122130 12.143701 12.059149 10.931341 9.791084 36 H 6.254360 7.325168 7.312270 6.219057 4.920520 37 H 2.886674 4.220068 5.268323 5.306649 4.317287 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320623 9.469740 9.576161 8.553776 7.267122 43 H 7.738722 8.987959 9.342332 8.528638 7.203482 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859957 4.163398 0.000000 34 H 11.975920 5.211658 3.837768 0.000000 35 H 13.263188 6.136682 7.332016 4.263156 0.000000 36 H 8.629112 6.780611 5.430798 4.509918 5.818790 37 H 6.600104 10.702231 7.246461 6.963582 10.042274 38 H 4.577256 12.504138 9.267431 8.838211 11.399773 39 H 2.671444 14.637296 11.605974 11.018085 13.107223 40 H 2.674208 13.299218 11.374054 10.289259 11.054659 41 H 4.595268 10.878907 8.945052 7.879091 8.937720 42 H 10.898839 4.583463 3.831373 4.534612 6.143606 43 H 10.716429 5.131478 2.763156 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611118 2.214120 0.000000 39 H 8.327167 4.662698 2.451956 0.000000 40 H 6.541635 6.332080 4.959925 4.304430 0.000000 41 H 4.109031 4.800555 4.301304 4.958711 2.479727 42 H 2.672821 7.088577 8.495655 10.404743 8.888818 43 H 3.319244 6.071379 7.703046 9.812230 9.057386 41 42 43 41 H 0.000000 42 H 6.523279 0.000000 43 H 6.685834 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278547641 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.55D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3364 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2498 1710. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000884 0.000000162 0.000000322 2 9 -0.000001272 -0.000001450 0.000000605 3 9 -0.000001338 -0.000000094 -0.000000591 4 8 0.000000148 -0.000000034 0.000000047 5 1 0.000000017 -0.000000336 0.000000332 6 7 -0.000000720 0.000000249 -0.000000579 7 7 -0.000001281 0.000000238 -0.000000800 8 7 -0.000000631 0.000000295 -0.000000578 9 7 0.000000454 0.000000109 -0.000000004 10 7 0.000001760 0.000000438 0.000000336 11 6 -0.000001357 0.000000276 -0.000000743 12 6 -0.000000611 0.000000378 -0.000000389 13 6 -0.000000547 0.000000374 -0.000000461 14 6 -0.000000416 0.000000087 -0.000000170 15 6 -0.000000706 -0.000000540 0.000000118 16 6 -0.000000890 -0.000000701 0.000000183 17 6 -0.000001284 -0.000001080 0.000000392 18 6 -0.000001655 -0.000001224 0.000000142 19 6 -0.000001731 -0.000000672 -0.000000091 20 6 -0.000001214 -0.000000298 -0.000000120 21 6 -0.000000194 0.000000018 -0.000000219 22 6 0.000000304 0.000000159 0.000000080 23 6 0.000001209 0.000000192 0.000000296 24 6 0.000000858 0.000000199 0.000000352 25 6 0.000001125 0.000000290 0.000000228 26 6 0.000001655 0.000000351 0.000000361 27 6 0.000001809 0.000000483 0.000000468 28 6 0.000001464 0.000000308 0.000000234 29 6 0.000000859 0.000000252 0.000000215 30 6 0.000000743 0.000000137 0.000000078 31 6 0.000001542 0.000000430 0.000000401 32 1 -0.000001661 0.000000138 -0.000000845 33 1 -0.000000089 0.000000359 -0.000000316 34 1 -0.000000542 -0.000000782 0.000000409 35 1 -0.000002059 -0.000001402 0.000000305 36 1 -0.000000487 0.000000100 -0.000000266 37 1 0.000001650 0.000000192 0.000000535 38 1 0.000001947 0.000000317 0.000000498 39 1 0.000002215 0.000000428 0.000000585 40 1 0.000000601 0.000000260 0.000000043 41 1 0.000000316 0.000000186 -0.000000028 42 1 -0.000000749 0.000000542 -0.000000749 43 1 -0.000000125 0.000000668 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002215 RMS 0.000000776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000033 Search for a local minimum. Step number 90 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 90 DE= 3.91D-11 DEPred=-1.12D-11 R=-3.48D+00 Trust test=-3.48D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00275 0.00435 0.00438 0.00658 Eigenvalues --- 0.01153 0.01517 0.01562 0.01689 0.01798 Eigenvalues --- 0.01826 0.01838 0.01947 0.02057 0.02073 Eigenvalues --- 0.02076 0.02110 0.02138 0.02144 0.02178 Eigenvalues --- 0.02184 0.02194 0.02211 0.02218 0.02305 Eigenvalues --- 0.02384 0.02448 0.02487 0.02511 0.02536 Eigenvalues --- 0.02672 0.04014 0.04317 0.04763 0.05165 Eigenvalues --- 0.05521 0.06371 0.06579 0.07062 0.07329 Eigenvalues --- 0.07681 0.08393 0.09374 0.11939 0.12704 Eigenvalues --- 0.15207 0.15718 0.15820 0.15953 0.15961 Eigenvalues --- 0.15995 0.16007 0.16009 0.16039 0.16154 Eigenvalues --- 0.16244 0.16531 0.18836 0.21055 0.22034 Eigenvalues --- 0.22581 0.22950 0.23034 0.23665 0.23737 Eigenvalues --- 0.23845 0.24300 0.24747 0.24817 0.24975 Eigenvalues --- 0.25061 0.25264 0.25832 0.25948 0.26326 Eigenvalues --- 0.27556 0.29012 0.32211 0.33642 0.34341 Eigenvalues --- 0.34425 0.34853 0.34986 0.35244 0.35343 Eigenvalues --- 0.35370 0.35402 0.35450 0.35581 0.35817 Eigenvalues --- 0.35854 0.35958 0.36283 0.37049 0.40442 Eigenvalues --- 0.40726 0.41090 0.41359 0.42161 0.42492 Eigenvalues --- 0.43268 0.44431 0.44964 0.45635 0.46027 Eigenvalues --- 0.46506 0.46668 0.47095 0.47512 0.49109 Eigenvalues --- 0.49549 0.51444 0.51728 0.52451 0.52686 Eigenvalues --- 0.53666 0.54341 0.55427 0.56142 0.57169 Eigenvalues --- 0.60209 0.67092 1.26986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.64610632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46052 0.53948 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 0.00000 3.34543 R2 3.18742 -0.00000 -0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 -0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 -0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 -0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 0.00000 2.53233 R14 2.53098 0.00000 -0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 -0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 -0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 -0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 -0.00000 0.00000 0.00000 2.58326 R31 2.61416 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 1.78530 A5 1.91596 -0.00000 -0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 -0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 -0.00000 0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 -0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 -0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 -0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 -0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 -0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 -0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 -0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 -0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 -0.00000 -0.00000 -0.00000 1.95295 A23 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-0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D97 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 -0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.217576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197582 5.351219 7.723074 2 9 0 -0.351442 7.412391 1.488950 3 9 0 2.969389 10.153668 4.811159 4 8 0 2.744500 5.923782 5.048024 5 1 0 1.798214 5.735785 4.992919 6 7 0 5.145897 6.096525 1.610932 7 7 0 4.904097 8.155168 2.515774 8 7 0 4.750341 7.200304 3.458161 9 7 0 1.890979 7.721232 8.747829 10 7 0 -0.116459 9.160989 15.935330 11 6 0 5.139598 7.442890 1.429934 12 6 0 4.892685 5.982992 2.900740 13 6 0 4.428729 7.546256 4.818431 14 6 0 2.933031 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132476 16 6 0 1.200374 7.391784 3.247522 17 6 0 0.433761 8.101279 2.335453 18 6 0 0.406888 9.497973 2.325292 19 6 0 1.252953 10.178780 3.177281 20 6 0 2.057618 9.486813 4.038907 21 6 0 2.582350 7.838042 6.474528 22 6 0 2.215816 7.116936 7.596725 23 6 0 1.756136 5.499255 9.344247 24 6 0 1.640006 6.842447 9.726896 25 6 0 1.265420 7.317472 11.067666 26 6 0 1.061415 6.429076 12.131478 27 6 0 0.705793 6.899093 13.385337 28 6 0 0.549585 8.275699 13.592402 29 6 0 0.753416 9.173305 12.535712 30 6 0 1.108306 8.692877 11.286397 31 6 0 0.182258 8.764376 14.884821 32 1 0 5.319722 7.913512 0.472839 33 1 0 4.804472 5.067713 3.467806 34 1 0 1.182467 6.309114 3.206035 35 1 0 -0.322591 9.997907 1.688766 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593521 4.616947 9.948375 38 1 0 1.182674 5.360138 11.993177 39 1 0 0.549779 6.207025 14.205487 40 1 0 0.632160 10.238555 12.699467 41 1 0 1.267598 9.378797 10.462038 42 1 0 4.684206 8.594214 4.960701 43 1 0 5.018559 6.927909 5.499763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043454 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439575 4.574098 0.966353 0.000000 6 N 6.826882 5.653947 5.607054 4.196445 4.772311 7 N 6.504101 5.406180 3.606368 4.006898 4.651470 8 N 5.303317 5.472747 3.704693 2.860170 3.635293 9 N 2.600210 7.603628 4.751535 4.200939 4.248524 10 N 9.343998 14.553718 11.586848 11.713157 11.624730 11 C 7.254940 5.491442 4.846731 4.597255 5.174352 12 C 5.560362 5.615799 4.974265 3.037933 3.743539 13 C 4.270030 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018853 2.345450 3.633507 2.789473 2.479144 17 C 6.300821 1.344499 4.095220 4.176008 3.810435 18 C 7.038338 2.371536 3.629860 5.064834 4.817269 19 C 6.697903 3.616276 2.369882 4.881536 4.830533 20 C 5.540381 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800371 2.877276 2.392823 2.688777 22 C 1.770325 6.631970 4.189152 2.863390 2.976873 23 C 1.686710 8.355098 6.609419 4.428839 4.357955 24 C 2.559289 8.494378 6.074201 4.894456 4.864182 25 C 3.990160 9.714682 7.077528 6.353436 6.299854 26 C 4.678320 10.780838 8.432083 7.298180 7.209893 27 C 6.056614 11.954298 9.446304 8.638192 8.542795 28 C 6.761471 12.167609 9.300132 9.129927 9.053250 29 C 6.313117 11.240662 8.095701 8.401743 8.354752 30 C 5.005045 9.988016 6.893928 7.018712 6.987720 31 C 8.185463 13.474497 10.544046 10.554461 10.470597 32 H 8.299338 5.783226 5.418799 5.614545 6.129816 33 H 4.998355 5.999736 5.571271 2.733757 3.436550 34 H 4.727754 2.553131 4.533223 2.445680 1.975046 35 H 8.022209 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092565 2.208853 3.374674 3.653031 37 H 2.419920 9.119170 7.677192 5.200578 5.084313 38 H 4.389066 10.812217 8.817690 7.140878 7.037301 39 H 6.743096 12.805289 10.473009 9.421049 9.308709 40 H 7.148502 11.603032 8.227712 9.034590 9.001416 41 H 4.958647 9.327612 5.952223 6.590138 6.592750 42 H 4.932648 6.229567 2.322682 3.301710 4.062094 43 H 3.922623 6.719989 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035554 0.000000 10 N 15.565080 14.363223 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798542 14.321025 13 C 3.592228 2.428781 1.439948 4.680915 12.118232 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483512 3.303910 2.948105 4.632351 12.042541 16 C 4.463549 3.851724 3.561361 5.553274 12.878067 17 C 5.171866 4.474296 4.550284 6.586842 13.652193 18 C 5.876935 4.697265 5.042644 6.827029 13.624265 19 C 5.854337 4.226517 4.602383 6.121897 12.871636 20 C 5.189083 3.492228 3.579964 5.031799 12.097837 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841306 4.853708 1.340050 8.896628 23 C 8.464714 7.974433 6.819446 2.304577 7.768995 24 C 8.872235 8.023579 7.007089 1.339337 6.856053 25 C 10.294593 9.331483 8.370363 2.436388 5.385378 26 C 11.290504 10.497970 9.456712 3.715767 4.829081 27 C 12.609332 11.719680 10.723709 4.856651 3.506385 28 C 13.016548 11.902437 11.022961 5.057337 2.591653 29 C 12.170098 10.893297 10.112867 4.213149 3.509165 30 C 10.800825 9.571886 8.762047 2.828603 4.830296 31 C 14.420516 13.253688 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762600 13.109362 35 H 6.717976 5.603382 6.057390 7.740382 14.272614 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872569 7.665646 3.341613 7.708176 38 H 11.137343 10.558520 9.431912 4.075382 5.628036 39 H 13.407436 12.625560 11.581725 5.820453 3.487425 40 H 12.668301 11.238218 10.563717 4.851492 3.491760 41 H 10.205714 8.824088 8.119706 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786079 11.992085 43 H 3.978746 3.228538 2.077084 4.578324 11.842978 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967129 3.593590 2.566605 1.398186 17 C 4.837183 4.968772 4.736348 3.837539 2.399219 18 C 5.236752 5.727880 5.118607 4.366369 2.801340 19 C 5.064022 5.561363 4.439494 3.856486 2.418341 20 C 4.525810 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832573 5.523019 3.577740 2.567447 3.604794 23 C 8.823938 7.182669 5.640566 4.728964 5.828511 24 C 9.024814 7.610191 5.689056 4.789557 5.745716 25 C 10.388015 9.035296 7.007982 6.158270 7.019675 26 C 11.497062 10.004207 8.128196 7.292210 8.227061 27 C 12.762680 11.326787 9.363277 8.551487 9.422396 28 C 13.026412 11.765656 9.620936 8.834877 9.575750 29 C 12.065291 10.961038 8.701244 7.931404 8.566802 30 C 10.722110 9.590842 7.360335 6.558349 7.236954 31 C 14.399845 13.173551 10.993114 10.229284 10.929358 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483175 3.737015 3.829955 2.795546 2.180507 35 H 6.035777 6.692348 6.195194 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552525 5.674573 6.790131 38 H 11.470710 9.839946 8.172697 7.338902 8.365199 39 H 13.631161 12.112322 10.244834 9.439311 10.353806 40 H 12.455324 11.501171 9.152767 8.425726 8.940020 41 H 10.015939 9.046878 6.723189 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474621 5.641421 6.060492 5.462003 4.277782 23 C 6.407854 7.592258 8.189990 7.757745 6.643654 24 C 6.517464 7.594282 7.959657 7.360597 6.286517 25 C 7.820768 8.806677 9.051009 8.393177 7.398451 26 C 8.937046 9.957526 10.296010 9.709512 8.708151 27 C 10.161823 11.118416 11.365215 10.735927 9.791807 28 C 10.402950 11.258896 11.334112 10.610900 9.747319 29 C 9.468055 10.261418 10.221457 9.425537 8.602031 30 C 8.144006 8.995799 9.024499 8.245398 7.352391 31 C 11.762113 12.569391 12.582941 11.841175 11.030537 32 H 4.994005 5.232323 5.484344 5.383684 5.082661 33 H 4.294106 5.439472 6.345966 6.230625 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891404 2.682006 37 H 7.263313 8.452348 9.129289 8.769132 7.671558 38 H 8.978551 10.067092 10.544739 10.047102 9.003632 39 H 11.041011 12.020789 12.328415 11.742684 10.788418 40 H 9.887681 10.583954 10.403015 9.542588 8.809219 41 H 7.483447 8.268538 8.183011 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457162 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776261 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359709 33 H 4.653271 5.286628 6.634089 7.234621 8.680102 34 H 3.870445 4.582418 6.217927 6.558614 7.926469 35 H 6.000601 7.046097 9.119504 8.855521 9.882827 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472442 3.771625 4.066814 2.666870 2.148453 42 H 2.698382 3.901785 6.112924 5.920512 7.114294 43 H 2.777341 3.505475 5.240660 5.412078 6.726021 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500424 13.749546 13.964538 12.959597 11.630842 33 H 9.535356 10.886255 11.441271 10.746807 9.377304 34 H 8.927070 10.207521 10.589836 9.768857 8.424968 35 H 11.122152 12.143722 12.059156 10.931331 9.791072 36 H 6.254357 7.325166 7.312272 6.219062 4.920524 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320606 9.469725 9.576158 8.553786 7.267133 43 H 7.738700 8.987940 9.342327 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975926 5.211653 3.837775 0.000000 35 H 13.263195 6.136682 7.332023 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600101 10.702229 7.246459 6.963587 10.042278 38 H 4.577257 12.504122 9.267410 8.838236 11.399807 39 H 2.671444 14.637285 11.605958 11.018107 13.107255 40 H 2.674208 13.299229 11.374065 10.289247 11.054636 41 H 4.595268 10.878919 8.945066 7.879073 8.937690 42 H 10.898837 4.583465 3.831372 4.534613 6.143608 43 H 10.716424 5.131479 2.763152 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541642 6.332076 4.959925 4.304430 0.000000 41 H 4.109039 4.800551 4.301304 4.958711 2.479728 42 H 2.672823 7.088573 8.495627 10.404722 8.888837 43 H 3.319246 6.071374 7.703009 9.812202 9.057406 41 42 43 41 H 0.000000 42 H 6.523304 0.000000 43 H 6.685861 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168471 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277980189 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3073 2947. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3170 3047. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000881 0.000000114 0.000000275 2 9 -0.000001276 -0.000001450 0.000000637 3 9 -0.000001273 -0.000000003 -0.000000505 4 8 0.000000057 -0.000000053 0.000000073 5 1 0.000000084 -0.000000357 0.000000322 6 7 -0.000000842 0.000000246 -0.000000554 7 7 -0.000001249 0.000000262 -0.000000734 8 7 -0.000000725 0.000000370 -0.000000588 9 7 0.000000410 0.000000166 0.000000043 10 7 0.000001736 0.000000445 0.000000354 11 6 -0.000001301 0.000000205 -0.000000708 12 6 -0.000000497 0.000000329 -0.000000461 13 6 -0.000000500 0.000000424 -0.000000558 14 6 -0.000000354 0.000000025 -0.000000173 15 6 -0.000000845 -0.000000415 -0.000000042 16 6 -0.000000823 -0.000000746 0.000000276 17 6 -0.000001265 -0.000001071 0.000000370 18 6 -0.000001699 -0.000001113 0.000000195 19 6 -0.000001729 -0.000000766 -0.000000134 20 6 -0.000001297 -0.000000419 -0.000000218 21 6 -0.000000177 0.000000075 -0.000000142 22 6 0.000000307 0.000000092 0.000000058 23 6 0.000001233 0.000000169 0.000000360 24 6 0.000000919 0.000000192 0.000000217 25 6 0.000001100 0.000000258 0.000000257 26 6 0.000001623 0.000000317 0.000000433 27 6 0.000001788 0.000000395 0.000000447 28 6 0.000001425 0.000000351 0.000000324 29 6 0.000000901 0.000000272 0.000000163 30 6 0.000000743 0.000000245 0.000000118 31 6 0.000001602 0.000000398 0.000000317 32 1 -0.000001676 0.000000146 -0.000000814 33 1 -0.000000078 0.000000361 -0.000000326 34 1 -0.000000520 -0.000000761 0.000000400 35 1 -0.000002002 -0.000001420 0.000000313 36 1 -0.000000479 0.000000096 -0.000000271 37 1 0.000001647 0.000000207 0.000000519 38 1 0.000001919 0.000000339 0.000000517 39 1 0.000002204 0.000000432 0.000000564 40 1 0.000000618 0.000000266 0.000000040 41 1 0.000000332 0.000000176 -0.000000008 42 1 -0.000000783 0.000000516 -0.000000743 43 1 -0.000000140 0.000000685 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 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 91 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 91 DE= -4.00D-11 DEPred=-1.22D-11 R= 3.29D+00 Trust test= 3.29D+00 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00275 0.00416 0.00436 0.00644 Eigenvalues --- 0.01152 0.01518 0.01566 0.01691 0.01800 Eigenvalues --- 0.01819 0.01837 0.01922 0.02053 0.02073 Eigenvalues --- 0.02076 0.02118 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02195 0.02211 0.02218 0.02306 Eigenvalues --- 0.02394 0.02458 0.02494 0.02515 0.02532 Eigenvalues --- 0.02657 0.03996 0.04309 0.04763 0.05164 Eigenvalues --- 0.05521 0.06356 0.06571 0.07112 0.07325 Eigenvalues --- 0.07680 0.08397 0.09361 0.12005 0.12718 Eigenvalues --- 0.15252 0.15710 0.15815 0.15951 0.15960 Eigenvalues --- 0.15998 0.16007 0.16009 0.16037 0.16147 Eigenvalues --- 0.16236 0.16527 0.18875 0.21000 0.22037 Eigenvalues --- 0.22581 0.22975 0.23038 0.23663 0.23728 Eigenvalues --- 0.23838 0.24297 0.24751 0.24803 0.24954 Eigenvalues --- 0.25055 0.25272 0.25834 0.25950 0.26342 Eigenvalues --- 0.27541 0.29002 0.32248 0.33652 0.34329 Eigenvalues --- 0.34433 0.34834 0.34987 0.35239 0.35341 Eigenvalues --- 0.35369 0.35401 0.35450 0.35580 0.35795 Eigenvalues --- 0.35851 0.35955 0.36202 0.36992 0.40414 Eigenvalues --- 0.40718 0.40966 0.41346 0.42135 0.42491 Eigenvalues --- 0.43264 0.44449 0.44907 0.45639 0.45975 Eigenvalues --- 0.46485 0.46669 0.47100 0.47544 0.49080 Eigenvalues --- 0.49548 0.51421 0.51680 0.52454 0.52538 Eigenvalues --- 0.53649 0.54409 0.55419 0.56195 0.57239 Eigenvalues --- 0.60220 0.67081 1.26990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.51179133D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.92862742D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76747 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 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D63 -3.10815 -0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11467 -0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 -0.00000 0.00000 -0.00000 -0.00000 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00003 -0.00003 -3.08506 D80 0.05688 -0.00000 0.00000 -0.00003 -0.00003 0.05685 D81 0.06755 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-0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.199386D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197594 5.351218 7.723076 2 9 0 -0.351448 7.412373 1.488960 3 9 0 2.969380 10.153668 4.811157 4 8 0 2.744512 5.923781 5.048026 5 1 0 1.798226 5.735780 4.992922 6 7 0 5.145898 6.096535 1.610928 7 7 0 4.904094 8.155177 2.515770 8 7 0 4.750342 7.200313 3.458158 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116464 9.160993 15.935327 11 6 0 5.139595 7.442900 1.429930 12 6 0 4.892690 5.983001 2.900736 13 6 0 4.428732 7.546264 4.818428 14 6 0 2.933035 7.315288 5.139483 15 6 0 2.023390 8.094932 4.132478 16 6 0 1.200374 7.391775 3.247527 17 6 0 0.433755 8.101265 2.335460 18 6 0 0.406876 9.497960 2.325297 19 6 0 1.252941 10.178771 3.177283 20 6 0 2.057611 9.486809 4.038907 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215822 7.116935 7.596727 23 6 0 1.756144 5.499254 9.344249 24 6 0 1.640009 6.842446 9.726897 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061376 6.429073 12.131469 27 6 0 0.705752 6.899092 13.385327 28 6 0 0.549583 8.275701 13.592400 29 6 0 0.753453 9.173308 12.535720 30 6 0 1.108344 8.692879 11.286405 31 6 0 0.182254 8.764379 14.884819 32 1 0 5.319716 7.913523 0.472835 33 1 0 4.804480 5.067722 3.467802 34 1 0 1.182471 6.309104 3.206041 35 1 0 -0.322606 9.997889 1.688772 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593535 4.616946 9.948378 38 1 0 1.182602 5.360133 11.993161 39 1 0 0.549707 6.207022 14.205470 40 1 0 0.632226 10.238561 12.699481 41 1 0 1.267666 9.378801 10.462054 42 1 0 4.684203 8.594224 4.960697 43 1 0 5.018566 6.927921 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439573 4.574099 0.966353 0.000000 6 N 6.826885 5.653947 5.607052 4.196445 4.772309 7 N 6.504104 5.406183 3.606367 4.006900 4.651471 8 N 5.303320 5.472748 3.704692 2.860170 3.635292 9 N 2.600210 7.603623 4.751535 4.200939 4.248524 10 N 9.343998 14.553708 11.586846 11.713157 11.624730 11 C 7.254942 5.491445 4.846730 4.597256 5.174351 12 C 5.560365 5.615798 4.974263 3.037932 3.743536 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018850 2.345450 3.633508 2.789473 2.479143 17 C 6.300817 1.344499 4.095220 4.176009 3.810434 18 C 7.038335 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881537 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392823 2.688777 22 C 1.770325 6.631966 4.189152 2.863390 2.976874 23 C 1.686710 8.355090 6.609420 4.428840 4.357954 24 C 2.559289 8.494370 6.074201 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353436 6.299853 26 C 4.678321 10.780814 8.432085 7.298180 7.209886 27 C 6.056615 11.954275 9.446304 8.638192 8.542790 28 C 6.761472 12.167599 9.300130 9.129927 9.053250 29 C 6.313117 11.240668 8.095697 8.401744 8.354757 30 C 5.005045 9.988024 6.893925 7.018712 6.987726 31 C 8.185464 13.474487 10.544044 10.554461 10.470597 32 H 8.299341 5.783231 5.418798 5.614546 6.129816 33 H 4.998358 5.999733 5.571269 2.733755 3.436546 34 H 4.727751 2.553131 4.533223 2.445680 1.975044 35 H 8.022206 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208854 3.374674 3.653033 37 H 2.419919 9.119162 7.677192 5.200578 5.084312 38 H 4.389067 10.812180 8.817694 7.140879 7.037290 39 H 6.743097 12.805256 10.473010 9.421049 9.308701 40 H 7.148503 11.603048 8.227706 9.034591 9.001424 41 H 4.958648 9.327635 5.952217 6.590139 6.592762 42 H 4.932651 6.229568 2.322681 3.301710 4.062094 43 H 3.922628 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523676 12 C 1.319322 2.206055 1.346414 6.798544 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387382 2.478443 3.777675 11.369095 15 C 4.483511 3.303912 2.948105 4.632349 12.042537 16 C 4.463549 3.851727 3.561362 5.553270 12.878061 17 C 5.171865 4.474299 4.550285 6.586837 13.652185 18 C 5.876933 4.697267 5.042643 6.827025 13.624256 19 C 5.854335 4.226518 4.602382 6.121895 12.871629 20 C 5.189081 3.492228 3.579963 5.031797 12.097833 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742133 5.841307 4.853710 1.340050 8.896628 23 C 8.464717 7.974436 6.819449 2.304577 7.768996 24 C 8.872238 8.023582 7.007092 1.339337 6.856053 25 C 10.294595 9.331485 8.370365 2.436388 5.385378 26 C 11.290513 10.497980 9.456723 3.715768 4.829081 27 C 12.609341 11.719688 10.723718 4.856651 3.506385 28 C 13.016550 11.902438 11.022963 5.057336 2.591653 29 C 12.170094 10.893292 10.112862 4.213147 3.509165 30 C 10.800820 9.571880 8.762041 2.828602 4.830296 31 C 14.420518 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437667 33 H 2.150118 3.232440 2.133300 6.588495 14.014625 34 H 4.277654 4.211287 3.686125 5.762596 13.109356 35 H 6.717974 5.603384 6.057389 7.740377 14.272604 36 H 6.272697 4.752950 4.177879 2.555496 9.723018 37 H 9.182676 8.872572 7.665649 3.341613 7.708179 38 H 11.137359 10.558537 9.431930 4.075384 5.628035 39 H 13.407448 12.625572 11.581739 5.820454 3.487425 40 H 12.668292 11.238207 10.563706 4.851490 3.491761 41 H 10.205704 8.824074 8.119693 2.464676 5.649777 42 H 4.203875 2.493749 2.050606 4.786081 11.992086 43 H 3.978747 3.228537 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769658 2.560710 1.565043 0.000000 16 C 4.338633 3.967128 3.593590 2.566605 1.398186 17 C 4.837185 4.968770 4.736349 3.837540 2.399219 18 C 5.236753 5.727878 5.118607 4.366369 2.801340 19 C 5.064021 5.561361 4.439493 3.856486 2.418341 20 C 4.525810 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523020 3.577742 2.567447 3.604792 23 C 8.823941 7.182672 5.640569 4.728964 5.828509 24 C 9.024816 7.610194 5.689060 4.789558 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019672 26 C 11.497071 10.004218 8.128208 7.292212 8.227053 27 C 12.762688 11.326796 9.363288 8.551488 9.422389 28 C 13.026413 11.765659 9.620939 8.834877 9.575746 29 C 12.065286 10.961033 8.701238 7.931402 8.566803 30 C 10.722105 9.590837 7.360328 6.558347 7.236956 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275579 4.928658 33 H 3.147490 1.080315 2.847551 3.368734 4.164163 34 H 4.483179 3.737014 3.829956 2.795546 2.180507 35 H 6.035778 6.692346 6.195194 5.450042 3.885440 36 H 5.947797 5.249886 2.898852 2.193792 2.665980 37 H 9.650103 7.900619 6.552528 5.674573 6.790129 38 H 11.470725 9.839964 8.172718 7.338906 8.365189 39 H 13.631173 12.112336 10.244850 9.439313 10.353797 40 H 12.455314 11.501162 9.152754 8.425723 8.940023 41 H 10.015927 9.046866 6.723172 5.946537 6.502535 42 H 3.741556 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768328 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474618 5.641418 6.060490 5.462002 4.277781 23 C 6.407849 7.592252 8.189985 7.757742 6.643652 24 C 6.517459 7.594276 7.959652 7.360593 6.286515 25 C 7.820762 8.806670 9.051003 8.393172 7.398448 26 C 8.937031 9.957506 10.295992 9.709499 8.708145 27 C 10.161809 11.118398 11.365197 10.735915 9.791800 28 C 10.402945 11.258888 11.334104 10.610894 9.747316 29 C 9.468058 10.261422 10.221460 9.425539 8.602031 30 C 8.144010 8.995805 9.024504 8.245402 7.352391 31 C 11.762107 12.569383 12.582932 11.841169 11.030533 32 H 4.994008 5.232326 5.484346 5.383684 5.082660 33 H 4.294103 5.439469 6.345962 6.230622 5.234480 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891404 2.682007 37 H 7.263308 8.452342 9.129283 8.769129 7.671556 38 H 8.978529 10.067063 10.544712 10.047085 9.003624 39 H 11.040992 12.020763 12.328389 11.742667 10.788409 40 H 9.887690 10.583967 10.403027 9.542595 8.809221 41 H 7.483461 8.268557 8.183029 7.328578 6.472441 42 H 4.064222 5.020079 5.104665 4.179105 2.923251 43 H 4.457163 5.692980 6.160357 5.490160 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596907 7.811437 9.860513 10.016243 11.359711 33 H 4.653270 5.286628 6.634093 7.234624 8.680106 34 H 3.870444 4.582415 6.217922 6.558609 7.926464 35 H 6.000600 7.046094 9.119498 8.855514 9.882819 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845877 2.713861 2.746347 2.166696 39 H 8.158390 6.875999 5.058448 4.652971 3.404579 40 H 6.950936 6.187925 5.914541 4.624443 3.405366 41 H 4.472438 3.771623 4.066815 2.666870 2.148453 42 H 2.698382 3.901786 6.112928 5.920515 7.114298 43 H 2.777342 3.505477 5.240666 5.412083 6.726026 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500432 13.749552 13.964539 12.959592 11.630837 33 H 9.535367 10.886266 11.441274 10.746804 9.377299 34 H 8.927055 10.207507 10.589830 9.768860 8.424973 35 H 11.122130 12.143700 12.059147 10.931336 9.791079 36 H 6.254359 7.325167 7.312270 6.219058 4.920520 37 H 2.886674 4.220067 5.268323 5.306648 4.317286 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320620 9.469737 9.576160 8.553777 7.267124 43 H 7.738719 8.987957 9.342332 8.528640 7.203485 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859958 4.163398 0.000000 34 H 11.975920 5.211657 3.837772 0.000000 35 H 13.263185 6.136684 7.332019 4.263156 0.000000 36 H 8.629113 6.780610 5.430799 4.509918 5.818789 37 H 6.600104 10.702231 7.246463 6.963582 10.042272 38 H 4.577256 12.504136 9.267429 8.838213 11.399774 39 H 2.671444 14.637295 11.605973 11.018087 13.107224 40 H 2.674208 13.299219 11.374056 10.289256 11.054652 41 H 4.595268 10.878908 8.945055 7.879087 8.937713 42 H 10.898839 4.583464 3.831373 4.534613 6.143608 43 H 10.716429 5.131479 2.763154 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611117 2.214121 0.000000 39 H 8.327166 4.662698 2.451956 0.000000 40 H 6.541636 6.332080 4.959925 4.304430 0.000000 41 H 4.109032 4.800554 4.301304 4.958711 2.479728 42 H 2.672822 7.088577 8.495651 10.404740 8.888820 43 H 3.319245 6.071379 7.703041 9.812227 9.057390 41 42 43 41 H 0.000000 42 H 6.523282 0.000000 43 H 6.685839 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278659132 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.11D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3276 3180. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3037. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3196 996. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000886 0.000000140 0.000000281 2 9 -0.000001274 -0.000001446 0.000000626 3 9 -0.000001327 -0.000000061 -0.000000568 4 8 0.000000104 -0.000000037 0.000000059 5 1 0.000000050 -0.000000345 0.000000326 6 7 -0.000000779 0.000000241 -0.000000540 7 7 -0.000001263 0.000000273 -0.000000767 8 7 -0.000000681 0.000000319 -0.000000583 9 7 0.000000427 0.000000121 0.000000041 10 7 0.000001745 0.000000444 0.000000351 11 6 -0.000001334 0.000000239 -0.000000730 12 6 -0.000000556 0.000000338 -0.000000434 13 6 -0.000000510 0.000000406 -0.000000509 14 6 -0.000000380 0.000000013 -0.000000144 15 6 -0.000000770 -0.000000429 0.000000036 16 6 -0.000000876 -0.000000750 0.000000217 17 6 -0.000001287 -0.000001112 0.000000372 18 6 -0.000001682 -0.000001163 0.000000160 19 6 -0.000001698 -0.000000710 -0.000000081 20 6 -0.000001238 -0.000000333 -0.000000157 21 6 -0.000000191 0.000000050 -0.000000159 22 6 0.000000313 0.000000127 0.000000044 23 6 0.000001218 0.000000191 0.000000348 24 6 0.000000894 0.000000209 0.000000272 25 6 0.000001114 0.000000265 0.000000240 26 6 0.000001641 0.000000342 0.000000394 27 6 0.000001810 0.000000416 0.000000443 28 6 0.000001445 0.000000340 0.000000271 29 6 0.000000879 0.000000262 0.000000167 30 6 0.000000736 0.000000190 0.000000106 31 6 0.000001569 0.000000419 0.000000374 32 1 -0.000001669 0.000000144 -0.000000828 33 1 -0.000000082 0.000000367 -0.000000330 34 1 -0.000000527 -0.000000778 0.000000399 35 1 -0.000002039 -0.000001401 0.000000298 36 1 -0.000000481 0.000000092 -0.000000272 37 1 0.000001647 0.000000205 0.000000524 38 1 0.000001937 0.000000332 0.000000511 39 1 0.000002212 0.000000427 0.000000582 40 1 0.000000606 0.000000265 0.000000042 41 1 0.000000320 0.000000179 -0.000000017 42 1 -0.000000771 0.000000532 -0.000000746 43 1 -0.000000137 0.000000679 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000018 Search for a local minimum. Step number 92 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 92 DE= 3.64D-11 DEPred=-2.20D-12 R=-1.65D+01 Trust test=-1.65D+01 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 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 --- 0.00074 0.00278 0.00431 0.00436 0.00653 Eigenvalues --- 0.01153 0.01518 0.01565 0.01690 0.01799 Eigenvalues --- 0.01833 0.01838 0.01942 0.02056 0.02073 Eigenvalues --- 0.02076 0.02111 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02195 0.02211 0.02218 0.02306 Eigenvalues --- 0.02391 0.02451 0.02488 0.02513 0.02536 Eigenvalues --- 0.02671 0.04008 0.04319 0.04763 0.05166 Eigenvalues --- 0.05521 0.06366 0.06577 0.07063 0.07324 Eigenvalues --- 0.07680 0.08394 0.09371 0.11965 0.12710 Eigenvalues --- 0.15223 0.15716 0.15817 0.15953 0.15961 Eigenvalues --- 0.15996 0.16007 0.16008 0.16040 0.16153 Eigenvalues --- 0.16242 0.16523 0.18828 0.21058 0.22035 Eigenvalues --- 0.22581 0.22953 0.23035 0.23665 0.23730 Eigenvalues --- 0.23846 0.24297 0.24749 0.24818 0.24971 Eigenvalues --- 0.25059 0.25266 0.25833 0.25949 0.26335 Eigenvalues --- 0.27550 0.29011 0.32209 0.33644 0.34342 Eigenvalues --- 0.34419 0.34846 0.34986 0.35242 0.35343 Eigenvalues --- 0.35370 0.35403 0.35451 0.35581 0.35812 Eigenvalues --- 0.35853 0.35956 0.36263 0.37030 0.40450 Eigenvalues --- 0.40726 0.41061 0.41367 0.42146 0.42492 Eigenvalues --- 0.43262 0.44447 0.44961 0.45636 0.46022 Eigenvalues --- 0.46519 0.46669 0.47103 0.47519 0.49107 Eigenvalues --- 0.49550 0.51423 0.51737 0.52451 0.52636 Eigenvalues --- 0.53658 0.54353 0.55450 0.56097 0.57172 Eigenvalues --- 0.60209 0.67073 1.26986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-5.44272446D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.37880809D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 -0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00001 -0.00001 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 -0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.13685 0.00000 0.00000 0.00000 0.00000 3.13685 D10 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D11 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10648 -0.00000 0.00000 -0.00000 -0.00000 -3.10648 D14 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D15 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D16 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D17 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D18 3.10427 0.00000 0.00000 0.00000 0.00000 3.10428 D19 -0.03799 -0.00000 0.00000 -0.00000 -0.00000 -0.03799 D20 1.78242 -0.00000 0.00000 -0.00000 -0.00000 1.78242 D21 -0.33284 -0.00000 0.00000 -0.00000 -0.00000 -0.33284 D22 -2.41164 -0.00000 0.00000 -0.00000 -0.00000 -2.41164 D23 -1.31094 0.00000 0.00000 -0.00000 -0.00000 -1.31094 D24 2.85700 -0.00000 0.00000 -0.00000 -0.00000 2.85700 D25 0.77819 0.00000 0.00000 -0.00000 -0.00000 0.77819 D26 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00954 -0.00000 0.00000 -0.00000 -0.00000 -0.00954 D29 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 0.00000 0.00000 1.14619 D31 -0.96776 -0.00000 0.00000 0.00000 0.00000 -0.96776 D32 -3.01125 0.00000 0.00000 -0.00000 -0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 0.00000 0.00000 -3.04700 D34 1.12223 -0.00000 0.00000 0.00000 0.00000 1.12223 D35 -0.92126 0.00000 0.00000 -0.00000 -0.00000 -0.92126 D36 -0.95802 0.00000 0.00000 0.00000 0.00000 -0.95802 D37 -3.07197 -0.00000 0.00000 0.00000 0.00000 -3.07197 D38 1.16773 0.00000 0.00000 -0.00000 -0.00000 1.16773 D39 -0.04576 0.00000 0.00000 -0.00000 -0.00000 -0.04576 D40 -3.12752 0.00000 0.00000 -0.00000 -0.00000 -3.12752 D41 1.99850 0.00000 0.00000 -0.00000 -0.00000 1.99850 D42 -1.08325 0.00000 0.00000 -0.00000 -0.00000 -1.08325 D43 -2.17921 -0.00000 0.00000 -0.00000 -0.00000 -2.17921 D44 1.02222 0.00000 0.00000 -0.00000 -0.00000 1.02222 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D82 -3.07376 0.00000 0.00000 0.00007 0.00007 -3.07369 D83 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00001 0.00001 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00001 -0.00001 3.13580 D94 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-8.000344D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197568 5.351220 7.723071 2 9 0 -0.351433 7.412407 1.488936 3 9 0 2.969394 10.153668 4.811161 4 8 0 2.744487 5.923783 5.048023 5 1 0 1.798200 5.735790 4.992916 6 7 0 5.145895 6.096517 1.610937 7 7 0 4.904102 8.155160 2.515780 8 7 0 4.750338 7.200296 3.458166 9 7 0 1.890974 7.721233 8.747830 10 7 0 -0.116449 9.160984 15.935336 11 6 0 5.139603 7.442882 1.429940 12 6 0 4.892679 5.982984 2.900744 13 6 0 4.428724 7.546249 4.818435 14 6 0 2.933024 7.315287 5.139482 15 6 0 2.023391 8.094941 4.132472 16 6 0 1.200376 7.391792 3.247514 17 6 0 0.433769 8.101291 2.335443 18 6 0 0.406903 9.497985 2.325282 19 6 0 1.252967 10.178788 3.177275 20 6 0 2.057625 9.486818 4.038904 21 6 0 2.582342 7.838043 6.474527 22 6 0 2.215807 7.116937 7.596724 23 6 0 1.756125 5.499256 9.344245 24 6 0 1.640001 6.842448 9.726896 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061454 6.429078 12.131489 27 6 0 0.705835 6.899094 13.385349 28 6 0 0.549590 8.275696 13.592406 29 6 0 0.753381 9.173301 12.535707 30 6 0 1.108269 8.692874 11.286391 31 6 0 0.182265 8.764373 14.884826 32 1 0 5.319732 7.913504 0.472846 33 1 0 4.804459 5.067705 3.467809 34 1 0 1.182465 6.309122 3.206026 35 1 0 -0.322571 9.997922 1.688752 36 1 0 2.599805 8.915537 6.602659 37 1 0 1.593507 4.616949 9.948373 38 1 0 1.182746 5.360143 11.993193 39 1 0 0.549852 6.207027 14.205506 40 1 0 0.632097 10.238548 12.699455 41 1 0 1.267531 9.378793 10.462025 42 1 0 4.684205 8.594206 4.960707 43 1 0 5.018549 6.927899 5.499768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043461 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789773 4.946496 4.242477 0.000000 5 H 2.785882 4.439576 4.574098 0.966353 0.000000 6 N 6.826880 5.653943 5.607055 4.196446 4.772313 7 N 6.504099 5.406176 3.606370 4.006899 4.651471 8 N 5.303314 5.472744 3.704694 2.860170 3.635294 9 N 2.600210 7.603637 4.751535 4.200938 4.248525 10 N 9.343997 14.553736 11.586851 11.713156 11.624732 11 C 7.254937 5.491438 4.846733 4.597256 5.174353 12 C 5.560359 5.615796 4.974266 3.037933 3.743540 13 C 4.270027 5.826953 2.988030 2.349843 3.198103 14 C 3.327670 4.911575 2.857538 1.407194 1.950415 15 C 4.522250 3.618553 2.365142 2.464171 2.521243 16 C 5.018858 2.345450 3.633507 2.789473 2.479145 17 C 6.300827 1.344499 4.095220 4.176008 3.810436 18 C 7.038344 2.371536 3.629860 5.064834 4.817270 19 C 6.697906 3.616276 2.369882 4.881536 4.830534 20 C 5.540383 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800373 2.877276 2.392822 2.688776 22 C 1.770326 6.631976 4.189151 2.863390 2.976874 23 C 1.686710 8.355108 6.609419 4.428839 4.357957 24 C 2.559288 8.494389 6.074201 4.894456 4.864184 25 C 3.990159 9.714696 7.077528 6.353435 6.299856 26 C 4.678320 10.780868 8.432081 7.298179 7.209900 27 C 6.056613 11.954327 9.446303 8.638191 8.542802 28 C 6.761470 12.167625 9.300133 9.129926 9.053252 29 C 6.313116 11.240663 8.095705 8.401743 8.354748 30 C 5.005044 9.988015 6.893932 7.018711 6.987716 31 C 8.185462 13.474514 10.544048 10.554461 10.470599 32 H 8.299336 5.783222 5.418801 5.614546 6.129817 33 H 4.998352 5.999732 5.571272 2.733757 3.436551 34 H 4.727759 2.553131 4.533223 2.445680 1.975048 35 H 8.022216 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092567 2.208852 3.374674 3.653031 37 H 2.419920 9.119181 7.677192 5.200578 5.084316 38 H 4.389064 10.812258 8.817686 7.140877 7.037314 39 H 6.743095 12.805328 10.473007 9.421048 9.308719 40 H 7.148502 11.603023 8.227718 9.034590 9.001410 41 H 4.958647 9.327596 5.952229 6.590138 6.592741 42 H 4.932645 6.229566 2.322683 3.301710 4.062094 43 H 3.922618 6.719987 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010584 6.935826 6.035551 0.000000 10 N 15.565077 14.363221 13.535498 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011402 15.523674 12 C 1.319322 2.206055 1.346414 6.798540 14.321021 13 C 3.592228 2.428781 1.439948 4.680912 12.118229 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303909 2.948104 4.632355 12.042548 16 C 4.463547 3.851721 3.561359 5.553280 12.878078 17 C 5.171862 4.474293 4.550282 6.586850 13.652208 18 C 5.876932 4.697262 5.042641 6.827037 13.624282 19 C 5.854336 4.226516 4.602382 6.121904 12.871649 20 C 5.189083 3.492228 3.579964 5.031802 12.097845 21 C 5.767081 4.600306 3.769000 2.378978 9.926759 22 C 6.742130 5.841304 4.853706 1.340050 8.896628 23 C 8.464710 7.974430 6.819442 2.304578 7.768994 24 C 8.872232 8.023576 7.007085 1.339337 6.856052 25 C 10.294589 9.331480 8.370359 2.436389 5.385378 26 C 11.290494 10.497960 9.456700 3.715766 4.829081 27 C 12.609323 11.719671 10.723698 4.856650 3.506385 28 C 13.016545 11.902435 11.022957 5.057337 2.591653 29 C 12.170102 10.893302 10.112871 4.213150 3.509164 30 C 10.800828 9.571891 8.762052 2.828605 4.830296 31 C 14.420514 13.253686 12.404926 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959280 16.437666 33 H 2.150117 3.232440 2.133300 6.588491 14.014617 34 H 4.277650 4.211280 3.686121 5.762606 13.109372 35 H 6.717972 5.603379 6.057387 7.740392 14.272635 36 H 6.272698 4.752951 4.177880 2.555496 9.723021 37 H 9.182670 8.872566 7.665642 3.341612 7.708173 38 H 11.137327 10.558503 9.431892 4.075380 5.628036 39 H 13.407423 12.625546 11.581710 5.820452 3.487425 40 H 12.668308 11.238229 10.563727 4.851494 3.491760 41 H 10.205724 8.824100 8.119719 2.464681 5.649777 42 H 4.203875 2.493749 2.050607 4.786075 11.992081 43 H 3.978746 3.228537 2.077084 4.578319 11.842971 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769659 2.560709 1.565043 0.000000 16 C 4.338628 3.967126 3.593589 2.566605 1.398186 17 C 4.837180 4.968769 4.736347 3.837539 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064020 5.561362 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832572 5.523017 3.577737 2.567447 3.604796 23 C 8.823935 7.182665 5.640561 4.728963 5.828515 24 C 9.024811 7.610187 5.689052 4.789557 5.745721 25 C 10.388013 9.035292 7.007977 6.158270 7.019680 26 C 11.497053 10.004195 8.128182 7.292208 8.227070 27 C 12.762672 11.326776 9.363265 8.551486 9.422405 28 C 13.026410 11.765653 9.620932 8.834878 9.575756 29 C 12.065295 10.961041 8.701249 7.931406 8.566804 30 C 10.722115 9.590846 7.360341 6.558351 7.236955 31 C 14.399843 13.173547 10.993110 10.229284 10.929364 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483172 3.737011 3.829954 2.795546 2.180507 35 H 6.035773 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665981 37 H 9.650098 7.900612 6.552521 5.674572 6.790135 38 H 11.470695 9.839927 8.172674 7.338898 8.365210 39 H 13.631149 12.112307 10.244817 9.439308 10.353818 40 H 12.455333 11.501179 9.152778 8.425730 8.940020 41 H 10.015949 9.046888 6.723204 5.946544 6.502525 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670941 4.970331 4.256548 2.987649 22 C 4.474625 5.641427 6.060498 5.462007 4.277784 23 C 6.407861 7.592267 8.189999 7.757751 6.643658 24 C 6.517472 7.594292 7.959668 7.360604 6.286521 25 C 7.820777 8.806688 9.051022 8.393186 7.398456 26 C 8.937064 9.957550 10.296034 9.709528 8.708160 27 C 10.161841 11.118440 11.365240 10.735945 9.791816 28 C 10.402960 11.258910 11.334127 10.610911 9.747326 29 C 9.468057 10.261420 10.221460 9.425542 8.602034 30 C 8.144006 8.995798 9.024500 8.245401 7.352393 31 C 11.762124 12.569405 12.582957 11.841188 11.030545 32 H 4.994003 5.232319 5.484341 5.383682 5.082660 33 H 4.294103 5.439469 6.345963 6.230624 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263320 8.452357 9.129297 8.769139 7.671561 38 H 8.978575 10.067125 10.544771 10.047123 9.003642 39 H 11.041034 12.020820 12.328446 11.742706 10.788429 40 H 9.887677 10.583948 10.403010 9.542587 8.809221 41 H 7.483438 8.268525 8.182999 7.328559 6.472433 42 H 4.064221 5.020077 5.104664 4.179105 2.923251 43 H 4.457161 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024906 4.729669 3.019248 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470387 5.546248 4.968856 3.756113 2.421037 30 C 5.104670 4.162194 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620880 5.694122 4.223440 32 H 6.596907 7.811435 9.860508 10.016238 11.359707 33 H 4.653271 5.286626 6.634085 7.234617 8.680098 34 H 3.870447 4.582422 6.217934 6.558622 7.926478 35 H 6.000604 7.046103 9.119515 8.855533 9.882843 36 H 1.085226 2.090594 4.460837 3.870372 4.926530 37 H 4.839509 3.488187 1.081611 2.236976 2.941647 38 H 6.209230 4.845873 2.713861 2.746346 2.166696 39 H 8.158386 6.875997 5.058447 4.652970 3.404579 40 H 6.950943 6.187929 5.914538 4.624443 3.405366 41 H 4.472446 3.771627 4.066812 2.666870 2.148453 42 H 2.698381 3.901782 6.112919 5.920507 7.114289 43 H 2.777340 3.505470 5.240652 5.412070 6.726013 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500416 13.749538 13.964537 12.959601 11.630846 33 H 9.535343 10.886243 11.441266 10.746810 9.377307 34 H 8.927089 10.207539 10.589845 9.768857 8.424967 35 H 11.122181 12.143752 12.059175 10.931336 9.791073 36 H 6.254355 7.325165 7.312273 6.219066 4.920528 37 H 2.886673 4.220065 5.268317 5.306642 4.317280 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320590 9.469711 9.576154 8.553792 7.267140 43 H 7.738678 8.987921 9.342320 8.528653 7.203501 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859950 4.163398 0.000000 34 H 11.975935 5.211650 3.837771 0.000000 35 H 13.263215 6.136678 7.332020 4.263156 0.000000 36 H 8.629116 6.780611 5.430800 4.509919 5.818790 37 H 6.600098 10.702227 7.246455 6.963595 10.042289 38 H 4.577257 12.504108 9.267389 8.838262 11.399846 39 H 2.671444 14.637274 11.605941 11.018130 13.107293 40 H 2.674208 13.299238 11.374072 10.289242 11.054631 41 H 4.595268 10.878929 8.945077 7.879063 8.937676 42 H 10.898833 4.583464 3.831372 4.534611 6.143607 43 H 10.716417 5.131479 2.763153 4.512170 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611108 2.214125 0.000000 39 H 8.327161 4.662697 2.451957 0.000000 40 H 6.541648 6.332072 4.959926 4.304430 0.000000 41 H 4.109047 4.800548 4.301304 4.958711 2.479728 42 H 2.672823 7.088569 8.495602 10.404702 8.888851 43 H 3.319246 6.071367 7.702975 9.812175 9.057420 41 42 43 41 H 0.000000 42 H 6.523323 0.000000 43 H 6.685881 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168474 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5276987138 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000063 0.000036 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1897 1854. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3201 1142. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000868 0.000000126 0.000000291 2 9 -0.000001282 -0.000001458 0.000000625 3 9 -0.000001321 -0.000000040 -0.000000532 4 8 0.000000069 -0.000000022 0.000000037 5 1 0.000000072 -0.000000358 0.000000325 6 7 -0.000000920 0.000000245 -0.000000608 7 7 -0.000001221 0.000000264 -0.000000737 8 7 -0.000000769 0.000000343 -0.000000613 9 7 0.000000403 0.000000166 0.000000025 10 7 0.000001734 0.000000442 0.000000348 11 6 -0.000001266 0.000000199 -0.000000697 12 6 -0.000000405 0.000000360 -0.000000421 13 6 -0.000000557 0.000000425 -0.000000545 14 6 -0.000000342 0.000000012 -0.000000158 15 6 -0.000000835 -0.000000428 -0.000000001 16 6 -0.000000815 -0.000000739 0.000000272 17 6 -0.000001250 -0.000001047 0.000000362 18 6 -0.000001683 -0.000001103 0.000000223 19 6 -0.000001746 -0.000000808 -0.000000136 20 6 -0.000001245 -0.000000361 -0.000000209 21 6 -0.000000173 0.000000094 -0.000000215 22 6 0.000000294 0.000000060 0.000000118 23 6 0.000001269 0.000000187 0.000000327 24 6 0.000000909 0.000000177 0.000000287 25 6 0.000001095 0.000000277 0.000000233 26 6 0.000001629 0.000000328 0.000000385 27 6 0.000001776 0.000000371 0.000000454 28 6 0.000001435 0.000000331 0.000000289 29 6 0.000000910 0.000000301 0.000000156 30 6 0.000000760 0.000000188 0.000000091 31 6 0.000001587 0.000000428 0.000000397 32 1 -0.000001679 0.000000142 -0.000000817 33 1 -0.000000079 0.000000360 -0.000000317 34 1 -0.000000531 -0.000000770 0.000000409 35 1 -0.000002009 -0.000001425 0.000000321 36 1 -0.000000480 0.000000110 -0.000000263 37 1 0.000001646 0.000000198 0.000000505 38 1 0.000001901 0.000000343 0.000000533 39 1 0.000002200 0.000000430 0.000000573 40 1 0.000000620 0.000000272 0.000000048 41 1 0.000000335 0.000000182 -0.000000002 42 1 -0.000000770 0.000000520 -0.000000751 43 1 -0.000000135 0.000000679 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002200 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000021 Search for a local minimum. Step number 93 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 93 DE= -3.41D-11 DEPred=-8.00D-12 R= 4.26D+00 Trust test= 4.26D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 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 --- 0.00085 0.00282 0.00409 0.00437 0.00644 Eigenvalues --- 0.01153 0.01518 0.01565 0.01691 0.01799 Eigenvalues --- 0.01812 0.01837 0.01927 0.02054 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02196 0.02211 0.02218 0.02305 Eigenvalues --- 0.02396 0.02461 0.02495 0.02518 0.02532 Eigenvalues --- 0.02660 0.03998 0.04310 0.04762 0.05166 Eigenvalues --- 0.05522 0.06358 0.06570 0.07113 0.07323 Eigenvalues --- 0.07682 0.08395 0.09354 0.11983 0.12720 Eigenvalues --- 0.15253 0.15701 0.15819 0.15949 0.15960 Eigenvalues --- 0.15997 0.16007 0.16009 0.16036 0.16143 Eigenvalues --- 0.16231 0.16525 0.18858 0.21005 0.22037 Eigenvalues --- 0.22582 0.22974 0.23034 0.23652 0.23706 Eigenvalues --- 0.23843 0.24292 0.24757 0.24798 0.24953 Eigenvalues --- 0.25053 0.25274 0.25837 0.25950 0.26339 Eigenvalues --- 0.27533 0.29003 0.32211 0.33637 0.34317 Eigenvalues --- 0.34421 0.34830 0.34988 0.35239 0.35342 Eigenvalues --- 0.35369 0.35403 0.35449 0.35581 0.35792 Eigenvalues --- 0.35850 0.35952 0.36168 0.36977 0.40434 Eigenvalues --- 0.40720 0.41011 0.41345 0.42146 0.42493 Eigenvalues --- 0.43267 0.44433 0.44879 0.45640 0.45942 Eigenvalues --- 0.46499 0.46670 0.47106 0.47535 0.49076 Eigenvalues --- 0.49541 0.51398 0.51697 0.52450 0.52545 Eigenvalues --- 0.53628 0.54404 0.55429 0.56146 0.57222 Eigenvalues --- 0.60205 0.67012 1.26985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-8.99264102D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49233879D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 -0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00001 0.00001 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 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1.02222 D45 0.09492 -0.00000 0.00000 -0.00001 -0.00001 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00001 -0.00001 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22540 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00001 0.00001 -3.11467 D73 -3.06895 -0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00001 -0.00001 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00001 -0.00001 0.00250 D79 -3.08499 -0.00000 0.00000 -0.00007 -0.00007 -3.08507 D80 0.05692 -0.00000 0.00000 -0.00007 -0.00007 0.05684 D81 0.06758 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-0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.119371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197596 5.351219 7.723077 2 9 0 -0.351447 7.412370 1.488960 3 9 0 2.969377 10.153669 4.811157 4 8 0 2.744513 5.923782 5.048027 5 1 0 1.798227 5.735779 4.992922 6 7 0 5.145897 6.096536 1.610928 7 7 0 4.904095 8.155179 2.515770 8 7 0 4.750342 7.200314 3.458157 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116465 9.160993 15.935327 11 6 0 5.139595 7.442901 1.429930 12 6 0 4.892688 5.983002 2.900736 13 6 0 4.428731 7.546266 4.818428 14 6 0 2.933035 7.315288 5.139483 15 6 0 2.023389 8.094932 4.132478 16 6 0 1.200374 7.391773 3.247527 17 6 0 0.433755 8.101263 2.335459 18 6 0 0.406876 9.497957 2.325295 19 6 0 1.252939 10.178769 3.177281 20 6 0 2.057609 9.486809 4.038907 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215823 7.116935 7.596727 23 6 0 1.756147 5.499254 9.344249 24 6 0 1.640010 6.842446 9.726897 25 6 0 1.265422 7.317471 11.067666 26 6 0 1.061370 6.429073 12.131468 27 6 0 0.705746 6.899091 13.385325 28 6 0 0.549583 8.275701 13.592401 29 6 0 0.753459 9.173309 12.535721 30 6 0 1.108350 8.692879 11.286407 31 6 0 0.182253 8.764379 14.884819 32 1 0 5.319716 7.913524 0.472835 33 1 0 4.804478 5.067723 3.467802 34 1 0 1.182472 6.309103 3.206042 35 1 0 -0.322607 9.997886 1.688769 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593539 4.616946 9.948378 38 1 0 1.182591 5.360132 11.993158 39 1 0 0.549696 6.207021 14.205467 40 1 0 0.632237 10.238561 12.699483 41 1 0 1.267677 9.378802 10.462057 42 1 0 4.684202 8.594226 4.960696 43 1 0 5.018566 6.927924 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785880 4.439573 4.574099 0.966353 0.000000 6 N 6.826884 5.653945 5.607052 4.196444 4.772308 7 N 6.504104 5.406184 3.606369 4.006900 4.651472 8 N 5.303320 5.472747 3.704692 2.860170 3.635292 9 N 2.600210 7.603623 4.751535 4.200938 4.248524 10 N 9.343999 14.553708 11.586845 11.713156 11.624730 11 C 7.254942 5.491445 4.846731 4.597256 5.174352 12 C 5.560364 5.615796 4.974263 3.037931 3.743535 13 C 4.270033 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464172 2.521242 16 C 5.018850 2.345450 3.633508 2.789473 2.479143 17 C 6.300818 1.344499 4.095220 4.176009 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817269 19 C 6.697901 3.616276 2.369882 4.881537 4.830534 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877277 2.392822 2.688778 22 C 1.770325 6.631967 4.189152 2.863390 2.976874 23 C 1.686710 8.355091 6.609420 4.428839 4.357954 24 C 2.559289 8.494371 6.074201 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353435 6.299853 26 C 4.678321 10.780812 8.432085 7.298179 7.209885 27 C 6.056615 11.954273 9.446304 8.638191 8.542789 28 C 6.761472 12.167600 9.300130 9.129927 9.053250 29 C 6.313118 11.240670 8.095696 8.401743 8.354757 30 C 5.005045 9.988028 6.893924 7.018712 6.987727 31 C 8.185464 13.474487 10.544043 10.554461 10.470597 32 H 8.299341 5.783231 5.418799 5.614546 6.129816 33 H 4.998356 5.999729 5.571269 2.733753 3.436544 34 H 4.727751 2.553131 4.533223 2.445680 1.975043 35 H 8.022207 2.593386 4.539904 6.106567 5.794905 36 H 3.757855 6.092566 2.208854 3.374674 3.653033 37 H 2.419919 9.119163 7.677192 5.200577 5.084312 38 H 4.389067 10.812176 8.817695 7.140879 7.037288 39 H 6.743097 12.805253 10.473011 9.421049 9.308700 40 H 7.148503 11.603053 8.227705 9.034590 9.001426 41 H 4.958648 9.327641 5.952216 6.590139 6.592764 42 H 4.932651 6.229567 2.322681 3.301710 4.062093 43 H 3.922629 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387383 2.478443 3.777675 11.369095 15 C 4.483510 3.303913 2.948104 4.632349 12.042537 16 C 4.463547 3.851728 3.561361 5.553271 12.878061 17 C 5.171862 4.474300 4.550284 6.586838 13.652186 18 C 5.876930 4.697267 5.042642 6.827026 13.624258 19 C 5.854333 4.226518 4.602381 6.121896 12.871631 20 C 5.189080 3.492229 3.579963 5.031798 12.097833 21 C 5.767081 4.600308 3.769001 2.378978 9.926757 22 C 6.742132 5.841308 4.853709 1.340050 8.896628 23 C 8.464716 7.974436 6.819449 2.304577 7.768997 24 C 8.872237 8.023582 7.007092 1.339337 6.856053 25 C 10.294595 9.331485 8.370365 2.436388 5.385379 26 C 11.290514 10.497981 9.456724 3.715768 4.829081 27 C 12.609341 11.719689 10.723719 4.856651 3.506385 28 C 13.016549 11.902438 11.022963 5.057336 2.591653 29 C 12.170093 10.893291 10.112860 4.213147 3.509165 30 C 10.800819 9.571879 8.762040 2.828601 4.830296 31 C 14.420518 13.253689 12.404931 6.455272 1.161939 32 H 2.151026 2.098744 3.121699 8.959283 16.437668 33 H 2.150117 3.232440 2.133300 6.588494 14.014625 34 H 4.277652 4.211288 3.686124 5.762596 13.109356 35 H 6.717970 5.603384 6.057388 7.740380 14.272606 36 H 6.272696 4.752951 4.177879 2.555496 9.723018 37 H 9.182675 8.872572 7.665648 3.341613 7.708179 38 H 11.137361 10.558540 9.431933 4.075385 5.628035 39 H 13.407450 12.625574 11.581741 5.820454 3.487425 40 H 12.668290 11.238206 10.563704 4.851490 3.491761 41 H 10.205702 8.824073 8.119690 2.464675 5.649777 42 H 4.203875 2.493748 2.050606 4.786082 11.992087 43 H 3.978747 3.228536 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318099 3.259941 1.547105 0.000000 15 C 4.176080 3.769657 2.560710 1.565043 0.000000 16 C 4.338633 3.967126 3.593590 2.566605 1.398186 17 C 4.837185 4.968768 4.736348 3.837540 2.399219 18 C 5.236752 5.727875 5.118607 4.366370 2.801340 19 C 5.064021 5.561359 4.439492 3.856486 2.418341 20 C 4.525810 4.648630 3.161579 2.587111 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523019 3.577742 2.567447 3.604793 23 C 8.823941 7.182671 5.640570 4.728964 5.828509 24 C 9.024816 7.610193 5.689060 4.789557 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019672 26 C 11.497072 10.004219 8.128210 7.292212 8.227053 27 C 12.762689 11.326797 9.363290 8.551488 9.422389 28 C 13.026414 11.765659 9.620939 8.834877 9.575746 29 C 12.065285 10.961032 8.701237 7.931402 8.566803 30 C 10.722104 9.590836 7.360327 6.558346 7.236957 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275580 4.928658 33 H 3.147490 1.080315 2.847551 3.368733 4.164161 34 H 4.483179 3.737012 3.829956 2.795546 2.180507 35 H 6.035776 6.692343 6.195193 5.450043 3.885440 36 H 5.947798 5.249885 2.898852 2.193792 2.665981 37 H 9.650103 7.900618 6.552528 5.674572 6.790129 38 H 11.470728 9.839966 8.172721 7.338907 8.365188 39 H 13.631175 12.112337 10.244853 9.439313 10.353796 40 H 12.455313 11.501160 9.152752 8.425723 8.940024 41 H 10.015926 9.046863 6.723169 5.946536 6.502537 42 H 3.741556 3.332475 1.087991 2.175829 2.831106 43 H 4.104066 2.768329 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970329 4.256547 2.987649 22 C 4.474619 5.641419 6.060491 5.462003 4.277782 23 C 6.407849 7.592253 8.189986 7.757743 6.643653 24 C 6.517459 7.594276 7.959653 7.360595 6.286516 25 C 7.820762 8.806670 9.051004 8.393174 7.398449 26 C 8.937030 9.957505 10.295991 9.709500 8.708145 27 C 10.161808 11.118397 11.365197 10.735915 9.791801 28 C 10.402945 11.258889 11.334105 10.610895 9.747316 29 C 9.468060 10.261425 10.221464 9.425542 8.602032 30 C 8.144012 8.995808 9.024508 8.245405 7.352393 31 C 11.762107 12.569384 12.582934 11.841170 11.030534 32 H 4.994009 5.232326 5.484345 5.383683 5.082661 33 H 4.294100 5.439465 6.345959 6.230620 5.234478 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854260 4.841903 3.891406 2.682007 37 H 7.263308 8.452343 9.129285 8.769130 7.671556 38 H 8.978527 10.067061 10.544710 10.047085 9.003623 39 H 11.040990 12.020761 12.328388 11.742667 10.788409 40 H 9.887692 10.583971 10.403032 9.542598 8.809223 41 H 7.483465 8.268562 8.183035 7.328582 6.472443 42 H 4.064221 5.020078 5.104663 4.179104 2.923249 43 H 4.457163 5.692980 6.160356 5.490159 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222354 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216440 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793529 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596908 7.811437 9.860513 10.016243 11.359711 33 H 4.653269 5.286627 6.634092 7.234623 8.680105 34 H 3.870444 4.582415 6.217922 6.558609 7.926464 35 H 6.000602 7.046096 9.119500 8.855516 9.882822 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845878 2.713861 2.746348 2.166697 39 H 8.158390 6.876000 5.058448 4.652971 3.404579 40 H 6.950935 6.187925 5.914542 4.624443 3.405366 41 H 4.472437 3.771623 4.066815 2.666869 2.148453 42 H 2.698382 3.901787 6.112928 5.920516 7.114298 43 H 2.777341 3.505477 5.240666 5.412083 6.726027 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500433 13.749553 13.964539 12.959591 11.630836 33 H 9.535367 10.886266 11.441274 10.746802 9.377297 34 H 8.927054 10.207506 10.589831 9.768861 8.424974 35 H 11.122130 12.143701 12.059149 10.931341 9.791084 36 H 6.254360 7.325168 7.312270 6.219057 4.920520 37 H 2.886674 4.220068 5.268323 5.306649 4.317287 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320623 9.469740 9.576161 8.553776 7.267122 43 H 7.738722 8.987959 9.342332 8.528638 7.203482 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859957 4.163398 0.000000 34 H 11.975920 5.211658 3.837768 0.000000 35 H 13.263188 6.136682 7.332016 4.263156 0.000000 36 H 8.629112 6.780611 5.430798 4.509918 5.818790 37 H 6.600104 10.702231 7.246461 6.963582 10.042274 38 H 4.577256 12.504138 9.267430 8.838211 11.399773 39 H 2.671444 14.637296 11.605974 11.018085 13.107223 40 H 2.674208 13.299218 11.374054 10.289259 11.054659 41 H 4.595268 10.878907 8.945052 7.879091 8.937720 42 H 10.898839 4.583463 3.831373 4.534612 6.143606 43 H 10.716429 5.131478 2.763156 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611118 2.214120 0.000000 39 H 8.327167 4.662698 2.451956 0.000000 40 H 6.541635 6.332080 4.959925 4.304430 0.000000 41 H 4.109031 4.800555 4.301304 4.958711 2.479727 42 H 2.672821 7.088577 8.495655 10.404743 8.888818 43 H 3.319244 6.071379 7.703046 9.812230 9.057386 41 42 43 41 H 0.000000 42 H 6.523279 0.000000 43 H 6.685834 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278542935 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.33D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2351 1843. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1711 222. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000884 0.000000162 0.000000322 2 9 -0.000001272 -0.000001450 0.000000605 3 9 -0.000001337 -0.000000093 -0.000000591 4 8 0.000000147 -0.000000035 0.000000047 5 1 0.000000017 -0.000000336 0.000000332 6 7 -0.000000722 0.000000250 -0.000000579 7 7 -0.000001279 0.000000238 -0.000000799 8 7 -0.000000633 0.000000295 -0.000000578 9 7 0.000000454 0.000000109 -0.000000004 10 7 0.000001760 0.000000438 0.000000337 11 6 -0.000001357 0.000000276 -0.000000743 12 6 -0.000000609 0.000000378 -0.000000389 13 6 -0.000000546 0.000000374 -0.000000461 14 6 -0.000000416 0.000000087 -0.000000171 15 6 -0.000000707 -0.000000540 0.000000117 16 6 -0.000000889 -0.000000701 0.000000183 17 6 -0.000001283 -0.000001080 0.000000392 18 6 -0.000001656 -0.000001224 0.000000142 19 6 -0.000001731 -0.000000672 -0.000000091 20 6 -0.000001215 -0.000000299 -0.000000121 21 6 -0.000000194 0.000000019 -0.000000218 22 6 0.000000304 0.000000158 0.000000081 23 6 0.000001210 0.000000191 0.000000296 24 6 0.000000859 0.000000199 0.000000351 25 6 0.000001125 0.000000290 0.000000228 26 6 0.000001655 0.000000351 0.000000362 27 6 0.000001809 0.000000482 0.000000468 28 6 0.000001464 0.000000308 0.000000234 29 6 0.000000859 0.000000252 0.000000215 30 6 0.000000742 0.000000138 0.000000078 31 6 0.000001542 0.000000430 0.000000400 32 1 -0.000001662 0.000000138 -0.000000844 33 1 -0.000000089 0.000000359 -0.000000316 34 1 -0.000000542 -0.000000782 0.000000409 35 1 -0.000002059 -0.000001402 0.000000305 36 1 -0.000000487 0.000000100 -0.000000266 37 1 0.000001650 0.000000192 0.000000535 38 1 0.000001947 0.000000317 0.000000499 39 1 0.000002215 0.000000428 0.000000585 40 1 0.000000601 0.000000260 0.000000043 41 1 0.000000316 0.000000186 -0.000000027 42 1 -0.000000749 0.000000542 -0.000000748 43 1 -0.000000125 0.000000668 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002215 RMS 0.000000776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000033 Search for a local minimum. Step number 94 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 94 DE= 7.28D-12 DEPred=-1.12D-11 R=-6.50D-01 Trust test=-6.50D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00275 0.00435 0.00437 0.00658 Eigenvalues --- 0.01153 0.01517 0.01563 0.01689 0.01798 Eigenvalues --- 0.01825 0.01838 0.01948 0.02058 0.02073 Eigenvalues --- 0.02076 0.02110 0.02138 0.02144 0.02178 Eigenvalues --- 0.02184 0.02194 0.02211 0.02219 0.02306 Eigenvalues --- 0.02389 0.02453 0.02489 0.02513 0.02538 Eigenvalues --- 0.02676 0.04015 0.04315 0.04763 0.05166 Eigenvalues --- 0.05520 0.06373 0.06580 0.07063 0.07330 Eigenvalues --- 0.07681 0.08393 0.09374 0.11938 0.12704 Eigenvalues --- 0.15208 0.15718 0.15819 0.15955 0.15961 Eigenvalues --- 0.15996 0.16007 0.16009 0.16040 0.16151 Eigenvalues --- 0.16244 0.16536 0.18837 0.21055 0.22035 Eigenvalues --- 0.22581 0.22950 0.23036 0.23664 0.23737 Eigenvalues --- 0.23843 0.24302 0.24752 0.24819 0.24975 Eigenvalues --- 0.25062 0.25271 0.25834 0.25946 0.26326 Eigenvalues --- 0.27559 0.29019 0.32208 0.33646 0.34342 Eigenvalues --- 0.34426 0.34850 0.34988 0.35243 0.35343 Eigenvalues --- 0.35370 0.35402 0.35450 0.35582 0.35816 Eigenvalues --- 0.35854 0.35956 0.36280 0.37041 0.40447 Eigenvalues --- 0.40733 0.41099 0.41371 0.42165 0.42493 Eigenvalues --- 0.43271 0.44438 0.44959 0.45636 0.46036 Eigenvalues --- 0.46514 0.46670 0.47105 0.47519 0.49136 Eigenvalues --- 0.49550 0.51443 0.51737 0.52452 0.52697 Eigenvalues --- 0.53668 0.54338 0.55431 0.56072 0.57174 Eigenvalues --- 0.60211 0.67109 1.26977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.62419412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46043 0.53957 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 0.00000 3.34543 R2 3.18742 -0.00000 -0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 -0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 -0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 -0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 0.00000 2.53233 R14 2.53098 0.00000 -0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 -0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 -0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 -0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 -0.00000 0.00000 0.00000 2.58326 R31 2.61416 -0.00000 -0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 -0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 -0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 -0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 -0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 -0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 -0.00000 0.00000 0.00000 1.55455 A2 1.90421 -0.00000 -0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 -0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 -0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 -0.00000 0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 -0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 -0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 -0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 -0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 -0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 -0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 -0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 -0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 -0.00000 -0.00000 -0.00000 1.95295 A23 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D59 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 -0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 -0.00000 -0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 -0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 -0.00000 -0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 -0.00000 -0.00000 -0.00000 -0.04451 D71 0.08478 0.00000 -0.00000 0.00000 -0.00000 0.08477 D72 -3.11467 -0.00000 -0.00000 0.00000 -0.00000 -3.11467 D73 -3.06895 0.00000 -0.00000 0.00000 -0.00000 -3.06895 D74 0.01479 0.00000 -0.00000 0.00000 -0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D76 3.13654 0.00000 -0.00000 -0.00000 -0.00000 3.13654 D77 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-0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D97 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 -0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.211847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197582 5.351219 7.723074 2 9 0 -0.351442 7.412391 1.488950 3 9 0 2.969389 10.153668 4.811159 4 8 0 2.744500 5.923782 5.048024 5 1 0 1.798214 5.735785 4.992919 6 7 0 5.145897 6.096525 1.610932 7 7 0 4.904097 8.155168 2.515774 8 7 0 4.750341 7.200304 3.458161 9 7 0 1.890979 7.721232 8.747829 10 7 0 -0.116459 9.160989 15.935330 11 6 0 5.139598 7.442890 1.429934 12 6 0 4.892685 5.982992 2.900740 13 6 0 4.428729 7.546256 4.818431 14 6 0 2.933031 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132476 16 6 0 1.200374 7.391784 3.247522 17 6 0 0.433761 8.101279 2.335453 18 6 0 0.406888 9.497973 2.325292 19 6 0 1.252953 10.178780 3.177281 20 6 0 2.057618 9.486813 4.038907 21 6 0 2.582350 7.838042 6.474528 22 6 0 2.215816 7.116936 7.596725 23 6 0 1.756136 5.499255 9.344247 24 6 0 1.640006 6.842447 9.726896 25 6 0 1.265420 7.317472 11.067666 26 6 0 1.061415 6.429076 12.131478 27 6 0 0.705793 6.899093 13.385337 28 6 0 0.549585 8.275699 13.592402 29 6 0 0.753416 9.173305 12.535712 30 6 0 1.108306 8.692877 11.286397 31 6 0 0.182258 8.764376 14.884821 32 1 0 5.319722 7.913512 0.472839 33 1 0 4.804472 5.067713 3.467806 34 1 0 1.182467 6.309114 3.206035 35 1 0 -0.322591 9.997907 1.688766 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593521 4.616947 9.948375 38 1 0 1.182674 5.360138 11.993177 39 1 0 0.549779 6.207025 14.205487 40 1 0 0.632160 10.238555 12.699467 41 1 0 1.267598 9.378797 10.462038 42 1 0 4.684206 8.594214 4.960701 43 1 0 5.018559 6.927909 5.499763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043454 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439575 4.574098 0.966353 0.000000 6 N 6.826882 5.653947 5.607054 4.196445 4.772311 7 N 6.504101 5.406180 3.606368 4.006898 4.651470 8 N 5.303317 5.472747 3.704693 2.860170 3.635293 9 N 2.600210 7.603628 4.751535 4.200939 4.248524 10 N 9.343998 14.553718 11.586848 11.713157 11.624730 11 C 7.254940 5.491442 4.846731 4.597255 5.174352 12 C 5.560362 5.615799 4.974265 3.037933 3.743539 13 C 4.270030 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018853 2.345450 3.633507 2.789473 2.479144 17 C 6.300821 1.344499 4.095220 4.176008 3.810435 18 C 7.038338 2.371536 3.629860 5.064834 4.817269 19 C 6.697903 3.616276 2.369882 4.881536 4.830533 20 C 5.540381 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800371 2.877276 2.392823 2.688777 22 C 1.770325 6.631970 4.189152 2.863390 2.976873 23 C 1.686710 8.355098 6.609419 4.428839 4.357955 24 C 2.559289 8.494378 6.074201 4.894456 4.864182 25 C 3.990160 9.714682 7.077528 6.353436 6.299854 26 C 4.678320 10.780838 8.432083 7.298180 7.209893 27 C 6.056614 11.954298 9.446304 8.638192 8.542795 28 C 6.761471 12.167609 9.300132 9.129927 9.053250 29 C 6.313117 11.240662 8.095701 8.401743 8.354752 30 C 5.005045 9.988016 6.893928 7.018712 6.987720 31 C 8.185463 13.474497 10.544046 10.554461 10.470597 32 H 8.299338 5.783226 5.418799 5.614545 6.129816 33 H 4.998355 5.999736 5.571271 2.733757 3.436550 34 H 4.727754 2.553131 4.533223 2.445680 1.975046 35 H 8.022209 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092565 2.208853 3.374674 3.653031 37 H 2.419920 9.119170 7.677192 5.200578 5.084313 38 H 4.389066 10.812217 8.817690 7.140878 7.037301 39 H 6.743096 12.805289 10.473009 9.421049 9.308709 40 H 7.148502 11.603032 8.227712 9.034590 9.001416 41 H 4.958647 9.327612 5.952223 6.590138 6.592750 42 H 4.932648 6.229567 2.322682 3.301710 4.062094 43 H 3.922623 6.719989 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035554 0.000000 10 N 15.565080 14.363223 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798542 14.321025 13 C 3.592228 2.428781 1.439948 4.680915 12.118232 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483512 3.303910 2.948105 4.632351 12.042541 16 C 4.463549 3.851724 3.561361 5.553274 12.878067 17 C 5.171866 4.474296 4.550284 6.586842 13.652193 18 C 5.876935 4.697265 5.042644 6.827029 13.624265 19 C 5.854337 4.226517 4.602383 6.121897 12.871636 20 C 5.189083 3.492228 3.579964 5.031799 12.097837 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841306 4.853708 1.340050 8.896628 23 C 8.464714 7.974433 6.819446 2.304577 7.768995 24 C 8.872235 8.023579 7.007089 1.339337 6.856053 25 C 10.294593 9.331483 8.370363 2.436388 5.385378 26 C 11.290504 10.497970 9.456712 3.715767 4.829081 27 C 12.609332 11.719680 10.723709 4.856651 3.506385 28 C 13.016548 11.902437 11.022961 5.057337 2.591653 29 C 12.170098 10.893297 10.112867 4.213149 3.509165 30 C 10.800825 9.571886 8.762047 2.828603 4.830296 31 C 14.420516 13.253688 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762600 13.109362 35 H 6.717976 5.603382 6.057390 7.740382 14.272614 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872569 7.665646 3.341613 7.708176 38 H 11.137343 10.558520 9.431912 4.075382 5.628036 39 H 13.407436 12.625560 11.581725 5.820453 3.487425 40 H 12.668301 11.238218 10.563717 4.851492 3.491760 41 H 10.205714 8.824088 8.119706 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786079 11.992085 43 H 3.978746 3.228538 2.077084 4.578324 11.842978 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967129 3.593590 2.566605 1.398186 17 C 4.837183 4.968772 4.736348 3.837539 2.399219 18 C 5.236752 5.727880 5.118607 4.366369 2.801340 19 C 5.064022 5.561363 4.439494 3.856486 2.418341 20 C 4.525810 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832573 5.523019 3.577740 2.567447 3.604794 23 C 8.823938 7.182669 5.640566 4.728964 5.828511 24 C 9.024814 7.610191 5.689056 4.789557 5.745716 25 C 10.388015 9.035296 7.007982 6.158270 7.019675 26 C 11.497062 10.004207 8.128196 7.292210 8.227061 27 C 12.762680 11.326787 9.363277 8.551487 9.422396 28 C 13.026412 11.765656 9.620936 8.834877 9.575750 29 C 12.065291 10.961038 8.701244 7.931404 8.566802 30 C 10.722110 9.590842 7.360335 6.558349 7.236954 31 C 14.399845 13.173551 10.993114 10.229284 10.929358 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483175 3.737014 3.829955 2.795546 2.180507 35 H 6.035777 6.692348 6.195194 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552525 5.674573 6.790131 38 H 11.470710 9.839946 8.172697 7.338902 8.365199 39 H 13.631161 12.112322 10.244834 9.439311 10.353806 40 H 12.455324 11.501171 9.152767 8.425726 8.940020 41 H 10.015939 9.046878 6.723189 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474621 5.641421 6.060492 5.462003 4.277782 23 C 6.407854 7.592258 8.189990 7.757745 6.643654 24 C 6.517464 7.594282 7.959657 7.360597 6.286517 25 C 7.820768 8.806677 9.051009 8.393177 7.398451 26 C 8.937046 9.957526 10.296010 9.709512 8.708151 27 C 10.161823 11.118416 11.365215 10.735927 9.791807 28 C 10.402950 11.258896 11.334112 10.610900 9.747319 29 C 9.468055 10.261418 10.221457 9.425537 8.602031 30 C 8.144006 8.995799 9.024499 8.245399 7.352391 31 C 11.762113 12.569391 12.582941 11.841175 11.030537 32 H 4.994005 5.232323 5.484344 5.383684 5.082661 33 H 4.294106 5.439472 6.345966 6.230625 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891404 2.682006 37 H 7.263313 8.452348 9.129289 8.769132 7.671558 38 H 8.978551 10.067092 10.544739 10.047102 9.003632 39 H 11.041011 12.020789 12.328415 11.742684 10.788418 40 H 9.887681 10.583954 10.403015 9.542588 8.809219 41 H 7.483447 8.268538 8.183011 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457162 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776261 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359709 33 H 4.653271 5.286628 6.634089 7.234621 8.680102 34 H 3.870445 4.582418 6.217927 6.558614 7.926469 35 H 6.000601 7.046097 9.119504 8.855521 9.882827 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472442 3.771625 4.066814 2.666870 2.148453 42 H 2.698382 3.901785 6.112924 5.920512 7.114294 43 H 2.777341 3.505475 5.240660 5.412078 6.726021 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500424 13.749546 13.964538 12.959597 11.630842 33 H 9.535356 10.886255 11.441271 10.746807 9.377304 34 H 8.927070 10.207521 10.589836 9.768857 8.424968 35 H 11.122152 12.143722 12.059156 10.931331 9.791072 36 H 6.254357 7.325166 7.312272 6.219062 4.920524 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320606 9.469725 9.576158 8.553786 7.267133 43 H 7.738700 8.987940 9.342327 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975926 5.211653 3.837775 0.000000 35 H 13.263195 6.136682 7.332023 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600101 10.702229 7.246459 6.963587 10.042278 38 H 4.577257 12.504122 9.267410 8.838236 11.399807 39 H 2.671444 14.637285 11.605958 11.018107 13.107255 40 H 2.674208 13.299229 11.374065 10.289247 11.054636 41 H 4.595268 10.878919 8.945066 7.879073 8.937690 42 H 10.898837 4.583465 3.831372 4.534613 6.143608 43 H 10.716424 5.131479 2.763152 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541642 6.332076 4.959925 4.304430 0.000000 41 H 4.109039 4.800551 4.301304 4.958711 2.479728 42 H 2.672823 7.088573 8.495627 10.404722 8.888837 43 H 3.319246 6.071374 7.703009 9.812202 9.057406 41 42 43 41 H 0.000000 42 H 6.523304 0.000000 43 H 6.685861 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168471 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277980023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3039. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2024 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3039. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1711 222. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000881 0.000000114 0.000000275 2 9 -0.000001276 -0.000001450 0.000000637 3 9 -0.000001273 -0.000000003 -0.000000505 4 8 0.000000057 -0.000000053 0.000000073 5 1 0.000000084 -0.000000357 0.000000322 6 7 -0.000000842 0.000000246 -0.000000554 7 7 -0.000001249 0.000000262 -0.000000734 8 7 -0.000000725 0.000000370 -0.000000588 9 7 0.000000410 0.000000166 0.000000043 10 7 0.000001736 0.000000445 0.000000354 11 6 -0.000001301 0.000000205 -0.000000708 12 6 -0.000000497 0.000000329 -0.000000461 13 6 -0.000000500 0.000000424 -0.000000558 14 6 -0.000000354 0.000000025 -0.000000173 15 6 -0.000000845 -0.000000415 -0.000000042 16 6 -0.000000823 -0.000000746 0.000000276 17 6 -0.000001265 -0.000001071 0.000000370 18 6 -0.000001699 -0.000001113 0.000000195 19 6 -0.000001729 -0.000000765 -0.000000134 20 6 -0.000001297 -0.000000419 -0.000000218 21 6 -0.000000177 0.000000075 -0.000000142 22 6 0.000000307 0.000000092 0.000000058 23 6 0.000001233 0.000000169 0.000000360 24 6 0.000000919 0.000000192 0.000000218 25 6 0.000001100 0.000000258 0.000000257 26 6 0.000001623 0.000000317 0.000000433 27 6 0.000001788 0.000000395 0.000000447 28 6 0.000001425 0.000000351 0.000000324 29 6 0.000000900 0.000000272 0.000000163 30 6 0.000000743 0.000000245 0.000000118 31 6 0.000001603 0.000000398 0.000000317 32 1 -0.000001676 0.000000146 -0.000000814 33 1 -0.000000078 0.000000361 -0.000000326 34 1 -0.000000520 -0.000000761 0.000000400 35 1 -0.000002002 -0.000001420 0.000000313 36 1 -0.000000479 0.000000096 -0.000000271 37 1 0.000001647 0.000000207 0.000000519 38 1 0.000001919 0.000000339 0.000000517 39 1 0.000002204 0.000000432 0.000000564 40 1 0.000000618 0.000000266 0.000000040 41 1 0.000000332 0.000000176 -0.000000008 42 1 -0.000000783 0.000000516 -0.000000743 43 1 -0.000000140 0.000000685 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 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 95 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 95 DE= 1.00D-11 DEPred=-1.21D-11 R=-8.26D-01 Trust test=-8.26D-01 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 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 --- 0.00079 0.00275 0.00415 0.00436 0.00643 Eigenvalues --- 0.01151 0.01518 0.01566 0.01691 0.01800 Eigenvalues --- 0.01817 0.01838 0.01925 0.02054 0.02073 Eigenvalues --- 0.02076 0.02118 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02196 0.02211 0.02218 0.02306 Eigenvalues --- 0.02397 0.02463 0.02496 0.02521 0.02533 Eigenvalues --- 0.02661 0.03997 0.04308 0.04763 0.05165 Eigenvalues --- 0.05521 0.06358 0.06572 0.07113 0.07325 Eigenvalues --- 0.07681 0.08397 0.09361 0.12002 0.12718 Eigenvalues --- 0.15253 0.15709 0.15815 0.15952 0.15960 Eigenvalues --- 0.15998 0.16007 0.16009 0.16038 0.16144 Eigenvalues --- 0.16236 0.16533 0.18875 0.20998 0.22038 Eigenvalues --- 0.22581 0.22975 0.23040 0.23661 0.23728 Eigenvalues --- 0.23836 0.24299 0.24759 0.24802 0.24954 Eigenvalues --- 0.25056 0.25278 0.25836 0.25948 0.26342 Eigenvalues --- 0.27545 0.29009 0.32245 0.33656 0.34328 Eigenvalues --- 0.34434 0.34831 0.34989 0.35238 0.35342 Eigenvalues --- 0.35369 0.35401 0.35450 0.35581 0.35793 Eigenvalues --- 0.35851 0.35952 0.36200 0.36986 0.40417 Eigenvalues --- 0.40727 0.40980 0.41356 0.42138 0.42492 Eigenvalues --- 0.43267 0.44456 0.44904 0.45641 0.45984 Eigenvalues --- 0.46492 0.46671 0.47110 0.47552 0.49106 Eigenvalues --- 0.49549 0.51423 0.51688 0.52454 0.52549 Eigenvalues --- 0.53652 0.54408 0.55423 0.56122 0.57242 Eigenvalues --- 0.60222 0.67096 1.26981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.49902901D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.92844105D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76747 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 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D63 -3.10815 -0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11467 -0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 -0.00000 0.00000 -0.00000 -0.00000 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00003 -0.00003 -3.08506 D80 0.05688 -0.00000 0.00000 -0.00003 -0.00003 0.05685 D81 0.06755 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-0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.186988D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197594 5.351218 7.723076 2 9 0 -0.351448 7.412373 1.488960 3 9 0 2.969380 10.153668 4.811157 4 8 0 2.744512 5.923781 5.048026 5 1 0 1.798226 5.735780 4.992922 6 7 0 5.145898 6.096535 1.610928 7 7 0 4.904094 8.155177 2.515770 8 7 0 4.750342 7.200313 3.458158 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116464 9.160993 15.935327 11 6 0 5.139595 7.442900 1.429930 12 6 0 4.892690 5.983001 2.900736 13 6 0 4.428732 7.546264 4.818428 14 6 0 2.933035 7.315288 5.139483 15 6 0 2.023390 8.094932 4.132478 16 6 0 1.200374 7.391775 3.247527 17 6 0 0.433755 8.101265 2.335460 18 6 0 0.406876 9.497960 2.325297 19 6 0 1.252941 10.178771 3.177283 20 6 0 2.057611 9.486809 4.038907 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215822 7.116935 7.596727 23 6 0 1.756144 5.499254 9.344249 24 6 0 1.640009 6.842446 9.726897 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061376 6.429073 12.131469 27 6 0 0.705752 6.899092 13.385327 28 6 0 0.549583 8.275701 13.592400 29 6 0 0.753453 9.173308 12.535720 30 6 0 1.108344 8.692879 11.286405 31 6 0 0.182254 8.764379 14.884819 32 1 0 5.319716 7.913523 0.472835 33 1 0 4.804480 5.067722 3.467802 34 1 0 1.182471 6.309104 3.206041 35 1 0 -0.322606 9.997889 1.688772 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593535 4.616946 9.948378 38 1 0 1.182603 5.360133 11.993161 39 1 0 0.549707 6.207022 14.205470 40 1 0 0.632226 10.238561 12.699481 41 1 0 1.267665 9.378801 10.462054 42 1 0 4.684203 8.594224 4.960697 43 1 0 5.018566 6.927921 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439573 4.574099 0.966353 0.000000 6 N 6.826885 5.653947 5.607052 4.196445 4.772309 7 N 6.504104 5.406183 3.606367 4.006900 4.651471 8 N 5.303320 5.472748 3.704692 2.860170 3.635292 9 N 2.600210 7.603623 4.751535 4.200939 4.248524 10 N 9.343998 14.553708 11.586846 11.713157 11.624730 11 C 7.254942 5.491445 4.846730 4.597256 5.174351 12 C 5.560365 5.615798 4.974263 3.037932 3.743536 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018850 2.345450 3.633508 2.789473 2.479143 17 C 6.300817 1.344499 4.095220 4.176009 3.810434 18 C 7.038335 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881537 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392823 2.688777 22 C 1.770325 6.631966 4.189152 2.863390 2.976874 23 C 1.686710 8.355090 6.609420 4.428840 4.357954 24 C 2.559289 8.494370 6.074201 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353436 6.299853 26 C 4.678321 10.780814 8.432085 7.298180 7.209886 27 C 6.056615 11.954275 9.446304 8.638192 8.542790 28 C 6.761472 12.167599 9.300130 9.129927 9.053250 29 C 6.313117 11.240667 8.095697 8.401744 8.354757 30 C 5.005045 9.988024 6.893925 7.018712 6.987726 31 C 8.185464 13.474487 10.544044 10.554461 10.470597 32 H 8.299341 5.783231 5.418798 5.614546 6.129816 33 H 4.998358 5.999733 5.571269 2.733755 3.436546 34 H 4.727751 2.553131 4.533223 2.445680 1.975044 35 H 8.022206 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208854 3.374674 3.653033 37 H 2.419919 9.119162 7.677192 5.200578 5.084312 38 H 4.389067 10.812180 8.817694 7.140879 7.037290 39 H 6.743097 12.805256 10.473010 9.421049 9.308701 40 H 7.148503 11.603048 8.227706 9.034591 9.001424 41 H 4.958648 9.327635 5.952217 6.590139 6.592762 42 H 4.932651 6.229568 2.322681 3.301710 4.062094 43 H 3.922628 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523676 12 C 1.319322 2.206055 1.346414 6.798544 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387382 2.478443 3.777675 11.369095 15 C 4.483511 3.303912 2.948105 4.632349 12.042537 16 C 4.463549 3.851727 3.561362 5.553270 12.878061 17 C 5.171865 4.474299 4.550285 6.586837 13.652185 18 C 5.876933 4.697267 5.042643 6.827025 13.624256 19 C 5.854335 4.226518 4.602382 6.121895 12.871629 20 C 5.189081 3.492228 3.579963 5.031797 12.097833 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853710 1.340050 8.896628 23 C 8.464716 7.974436 6.819449 2.304577 7.768996 24 C 8.872238 8.023582 7.007092 1.339337 6.856053 25 C 10.294595 9.331485 8.370365 2.436388 5.385378 26 C 11.290513 10.497980 9.456723 3.715768 4.829081 27 C 12.609341 11.719688 10.723718 4.856651 3.506385 28 C 13.016550 11.902438 11.022963 5.057337 2.591653 29 C 12.170094 10.893292 10.112862 4.213147 3.509165 30 C 10.800820 9.571880 8.762041 2.828602 4.830296 31 C 14.420518 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437667 33 H 2.150118 3.232440 2.133300 6.588495 14.014625 34 H 4.277654 4.211287 3.686125 5.762596 13.109356 35 H 6.717974 5.603384 6.057389 7.740377 14.272604 36 H 6.272697 4.752950 4.177879 2.555496 9.723018 37 H 9.182676 8.872572 7.665649 3.341613 7.708179 38 H 11.137359 10.558537 9.431930 4.075384 5.628035 39 H 13.407448 12.625572 11.581739 5.820454 3.487425 40 H 12.668292 11.238207 10.563706 4.851490 3.491761 41 H 10.205704 8.824074 8.119693 2.464676 5.649777 42 H 4.203875 2.493749 2.050606 4.786081 11.992086 43 H 3.978747 3.228537 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769658 2.560710 1.565043 0.000000 16 C 4.338633 3.967128 3.593590 2.566605 1.398186 17 C 4.837185 4.968770 4.736349 3.837540 2.399219 18 C 5.236753 5.727878 5.118607 4.366369 2.801340 19 C 5.064021 5.561361 4.439493 3.856486 2.418341 20 C 4.525810 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523020 3.577742 2.567447 3.604792 23 C 8.823941 7.182672 5.640569 4.728964 5.828509 24 C 9.024816 7.610194 5.689060 4.789558 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019672 26 C 11.497071 10.004218 8.128208 7.292212 8.227054 27 C 12.762688 11.326796 9.363288 8.551488 9.422389 28 C 13.026413 11.765659 9.620939 8.834877 9.575746 29 C 12.065286 10.961033 8.701238 7.931402 8.566803 30 C 10.722105 9.590837 7.360328 6.558347 7.236956 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275579 4.928658 33 H 3.147490 1.080315 2.847551 3.368734 4.164163 34 H 4.483179 3.737014 3.829956 2.795546 2.180507 35 H 6.035778 6.692346 6.195194 5.450042 3.885440 36 H 5.947797 5.249886 2.898852 2.193792 2.665980 37 H 9.650103 7.900619 6.552528 5.674573 6.790129 38 H 11.470725 9.839964 8.172717 7.338906 8.365189 39 H 13.631173 12.112336 10.244850 9.439313 10.353797 40 H 12.455314 11.501162 9.152754 8.425723 8.940023 41 H 10.015927 9.046866 6.723172 5.946537 6.502535 42 H 3.741556 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768328 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474618 5.641418 6.060490 5.462002 4.277781 23 C 6.407849 7.592252 8.189985 7.757742 6.643652 24 C 6.517459 7.594276 7.959652 7.360593 6.286515 25 C 7.820762 8.806670 9.051003 8.393172 7.398448 26 C 8.937031 9.957506 10.295992 9.709499 8.708145 27 C 10.161809 11.118398 11.365197 10.735915 9.791800 28 C 10.402945 11.258888 11.334104 10.610894 9.747316 29 C 9.468058 10.261422 10.221460 9.425539 8.602031 30 C 8.144010 8.995805 9.024504 8.245402 7.352391 31 C 11.762107 12.569383 12.582932 11.841169 11.030533 32 H 4.994008 5.232326 5.484346 5.383684 5.082660 33 H 4.294103 5.439469 6.345962 6.230622 5.234480 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891404 2.682007 37 H 7.263308 8.452342 9.129283 8.769129 7.671556 38 H 8.978529 10.067064 10.544712 10.047085 9.003624 39 H 11.040992 12.020763 12.328389 11.742667 10.788409 40 H 9.887690 10.583967 10.403027 9.542595 8.809221 41 H 7.483461 8.268557 8.183029 7.328578 6.472441 42 H 4.064222 5.020079 5.104665 4.179105 2.923251 43 H 4.457163 5.692980 6.160357 5.490160 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596907 7.811437 9.860513 10.016243 11.359711 33 H 4.653270 5.286628 6.634093 7.234624 8.680106 34 H 3.870444 4.582415 6.217922 6.558609 7.926464 35 H 6.000600 7.046094 9.119498 8.855514 9.882820 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845877 2.713861 2.746347 2.166696 39 H 8.158390 6.875999 5.058448 4.652971 3.404579 40 H 6.950936 6.187925 5.914541 4.624443 3.405366 41 H 4.472438 3.771623 4.066815 2.666870 2.148453 42 H 2.698382 3.901786 6.112928 5.920515 7.114298 43 H 2.777342 3.505477 5.240666 5.412083 6.726026 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500432 13.749552 13.964539 12.959592 11.630837 33 H 9.535367 10.886266 11.441274 10.746804 9.377299 34 H 8.927055 10.207507 10.589831 9.768860 8.424973 35 H 11.122130 12.143700 12.059147 10.931336 9.791079 36 H 6.254359 7.325167 7.312270 6.219058 4.920520 37 H 2.886674 4.220067 5.268323 5.306648 4.317286 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320620 9.469737 9.576160 8.553777 7.267124 43 H 7.738719 8.987957 9.342332 8.528640 7.203485 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859958 4.163398 0.000000 34 H 11.975920 5.211657 3.837772 0.000000 35 H 13.263185 6.136684 7.332019 4.263156 0.000000 36 H 8.629113 6.780610 5.430799 4.509918 5.818789 37 H 6.600104 10.702231 7.246463 6.963582 10.042272 38 H 4.577256 12.504136 9.267429 8.838213 11.399775 39 H 2.671444 14.637295 11.605972 11.018087 13.107224 40 H 2.674208 13.299219 11.374056 10.289256 11.054652 41 H 4.595268 10.878909 8.945055 7.879087 8.937712 42 H 10.898839 4.583464 3.831373 4.534613 6.143608 43 H 10.716429 5.131479 2.763154 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611117 2.214121 0.000000 39 H 8.327166 4.662698 2.451956 0.000000 40 H 6.541636 6.332080 4.959925 4.304430 0.000000 41 H 4.109032 4.800554 4.301304 4.958711 2.479728 42 H 2.672822 7.088577 8.495651 10.404740 8.888821 43 H 3.319245 6.071379 7.703041 9.812227 9.057390 41 42 43 41 H 0.000000 42 H 6.523282 0.000000 43 H 6.685839 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278656187 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.44D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1711 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3396 2693. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000886 0.000000140 0.000000281 2 9 -0.000001274 -0.000001446 0.000000626 3 9 -0.000001327 -0.000000061 -0.000000567 4 8 0.000000103 -0.000000038 0.000000059 5 1 0.000000050 -0.000000345 0.000000326 6 7 -0.000000780 0.000000241 -0.000000541 7 7 -0.000001263 0.000000273 -0.000000767 8 7 -0.000000682 0.000000319 -0.000000583 9 7 0.000000427 0.000000121 0.000000042 10 7 0.000001745 0.000000444 0.000000351 11 6 -0.000001333 0.000000239 -0.000000730 12 6 -0.000000555 0.000000338 -0.000000434 13 6 -0.000000510 0.000000406 -0.000000509 14 6 -0.000000379 0.000000013 -0.000000144 15 6 -0.000000771 -0.000000429 0.000000036 16 6 -0.000000875 -0.000000750 0.000000217 17 6 -0.000001287 -0.000001112 0.000000372 18 6 -0.000001682 -0.000001162 0.000000160 19 6 -0.000001698 -0.000000711 -0.000000082 20 6 -0.000001239 -0.000000333 -0.000000158 21 6 -0.000000191 0.000000050 -0.000000159 22 6 0.000000313 0.000000127 0.000000044 23 6 0.000001218 0.000000191 0.000000348 24 6 0.000000894 0.000000209 0.000000272 25 6 0.000001113 0.000000265 0.000000240 26 6 0.000001641 0.000000342 0.000000395 27 6 0.000001810 0.000000415 0.000000443 28 6 0.000001445 0.000000340 0.000000271 29 6 0.000000880 0.000000262 0.000000167 30 6 0.000000735 0.000000190 0.000000106 31 6 0.000001569 0.000000419 0.000000374 32 1 -0.000001669 0.000000144 -0.000000828 33 1 -0.000000082 0.000000366 -0.000000330 34 1 -0.000000527 -0.000000778 0.000000399 35 1 -0.000002039 -0.000001401 0.000000298 36 1 -0.000000481 0.000000092 -0.000000272 37 1 0.000001647 0.000000205 0.000000524 38 1 0.000001937 0.000000332 0.000000511 39 1 0.000002212 0.000000427 0.000000582 40 1 0.000000606 0.000000265 0.000000042 41 1 0.000000320 0.000000179 -0.000000017 42 1 -0.000000771 0.000000532 -0.000000746 43 1 -0.000000137 0.000000679 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000018 Search for a local minimum. Step number 96 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 96 DE= -2.00D-11 DEPred=-2.19D-12 R= 9.15D+00 Trust test= 9.15D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00278 0.00430 0.00436 0.00653 Eigenvalues --- 0.01153 0.01519 0.01565 0.01690 0.01799 Eigenvalues --- 0.01832 0.01838 0.01943 0.02057 0.02073 Eigenvalues --- 0.02076 0.02111 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02195 0.02211 0.02218 0.02307 Eigenvalues --- 0.02394 0.02456 0.02489 0.02515 0.02537 Eigenvalues --- 0.02676 0.04009 0.04317 0.04763 0.05167 Eigenvalues --- 0.05521 0.06368 0.06578 0.07064 0.07325 Eigenvalues --- 0.07681 0.08394 0.09371 0.11964 0.12710 Eigenvalues --- 0.15224 0.15715 0.15817 0.15954 0.15961 Eigenvalues --- 0.15996 0.16007 0.16008 0.16041 0.16150 Eigenvalues --- 0.16242 0.16528 0.18829 0.21058 0.22035 Eigenvalues --- 0.22580 0.22954 0.23037 0.23664 0.23730 Eigenvalues --- 0.23844 0.24299 0.24755 0.24819 0.24971 Eigenvalues --- 0.25059 0.25272 0.25835 0.25946 0.26334 Eigenvalues --- 0.27553 0.29017 0.32206 0.33647 0.34342 Eigenvalues --- 0.34420 0.34844 0.34988 0.35242 0.35344 Eigenvalues --- 0.35370 0.35403 0.35451 0.35582 0.35812 Eigenvalues --- 0.35853 0.35954 0.36260 0.37023 0.40455 Eigenvalues --- 0.40735 0.41069 0.41377 0.42150 0.42492 Eigenvalues --- 0.43265 0.44453 0.44957 0.45637 0.46030 Eigenvalues --- 0.46526 0.46671 0.47113 0.47527 0.49133 Eigenvalues --- 0.49551 0.51421 0.51745 0.52452 0.52647 Eigenvalues --- 0.53660 0.54351 0.55452 0.56030 0.57177 Eigenvalues --- 0.60211 0.67088 1.26978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-5.36428200D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.37955632D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 -0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00001 -0.00001 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 -0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 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D82 -3.07376 0.00000 0.00000 0.00007 0.00007 -3.07369 D83 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00001 0.00001 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00001 -0.00001 3.13580 D94 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.949565D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197568 5.351220 7.723071 2 9 0 -0.351433 7.412407 1.488936 3 9 0 2.969394 10.153668 4.811161 4 8 0 2.744487 5.923783 5.048023 5 1 0 1.798200 5.735790 4.992916 6 7 0 5.145895 6.096517 1.610937 7 7 0 4.904102 8.155160 2.515780 8 7 0 4.750338 7.200297 3.458166 9 7 0 1.890974 7.721233 8.747830 10 7 0 -0.116449 9.160984 15.935336 11 6 0 5.139603 7.442882 1.429940 12 6 0 4.892679 5.982984 2.900744 13 6 0 4.428724 7.546249 4.818435 14 6 0 2.933024 7.315287 5.139482 15 6 0 2.023391 8.094941 4.132472 16 6 0 1.200376 7.391792 3.247515 17 6 0 0.433769 8.101291 2.335443 18 6 0 0.406903 9.497985 2.325282 19 6 0 1.252967 10.178788 3.177275 20 6 0 2.057625 9.486817 4.038904 21 6 0 2.582343 7.838043 6.474527 22 6 0 2.215807 7.116937 7.596724 23 6 0 1.756125 5.499256 9.344245 24 6 0 1.640001 6.842448 9.726896 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061454 6.429078 12.131488 27 6 0 0.705834 6.899094 13.385349 28 6 0 0.549590 8.275696 13.592406 29 6 0 0.753381 9.173301 12.535707 30 6 0 1.108269 8.692874 11.286391 31 6 0 0.182265 8.764373 14.884826 32 1 0 5.319732 7.913504 0.472846 33 1 0 4.804459 5.067705 3.467809 34 1 0 1.182465 6.309122 3.206026 35 1 0 -0.322571 9.997922 1.688752 36 1 0 2.599805 8.915537 6.602659 37 1 0 1.593507 4.616949 9.948373 38 1 0 1.182745 5.360143 11.993193 39 1 0 0.549852 6.207027 14.205506 40 1 0 0.632097 10.238548 12.699455 41 1 0 1.267531 9.378793 10.462025 42 1 0 4.684205 8.594206 4.960707 43 1 0 5.018549 6.927899 5.499768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043461 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789773 4.946496 4.242477 0.000000 5 H 2.785882 4.439576 4.574098 0.966353 0.000000 6 N 6.826880 5.653943 5.607055 4.196446 4.772313 7 N 6.504099 5.406176 3.606370 4.006899 4.651471 8 N 5.303314 5.472744 3.704694 2.860170 3.635294 9 N 2.600210 7.603637 4.751535 4.200938 4.248525 10 N 9.343997 14.553735 11.586851 11.713156 11.624732 11 C 7.254937 5.491438 4.846733 4.597256 5.174353 12 C 5.560359 5.615796 4.974266 3.037933 3.743540 13 C 4.270027 5.826953 2.988030 2.349843 3.198103 14 C 3.327670 4.911575 2.857538 1.407194 1.950415 15 C 4.522250 3.618553 2.365142 2.464171 2.521243 16 C 5.018858 2.345450 3.633507 2.789473 2.479145 17 C 6.300827 1.344499 4.095220 4.176008 3.810436 18 C 7.038343 2.371536 3.629860 5.064834 4.817270 19 C 6.697906 3.616276 2.369882 4.881536 4.830534 20 C 5.540383 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800373 2.877276 2.392822 2.688776 22 C 1.770326 6.631976 4.189151 2.863390 2.976874 23 C 1.686710 8.355108 6.609419 4.428839 4.357957 24 C 2.559288 8.494389 6.074201 4.894456 4.864184 25 C 3.990159 9.714696 7.077528 6.353435 6.299856 26 C 4.678320 10.780868 8.432081 7.298179 7.209900 27 C 6.056613 11.954327 9.446303 8.638191 8.542802 28 C 6.761470 12.167625 9.300133 9.129926 9.053252 29 C 6.313116 11.240663 8.095705 8.401743 8.354748 30 C 5.005044 9.988015 6.893932 7.018711 6.987716 31 C 8.185462 13.474514 10.544048 10.554461 10.470599 32 H 8.299336 5.783222 5.418801 5.614546 6.129817 33 H 4.998352 5.999732 5.571272 2.733757 3.436551 34 H 4.727759 2.553131 4.533223 2.445680 1.975048 35 H 8.022216 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092567 2.208852 3.374674 3.653031 37 H 2.419920 9.119181 7.677192 5.200578 5.084316 38 H 4.389064 10.812257 8.817686 7.140877 7.037313 39 H 6.743095 12.805327 10.473007 9.421048 9.308719 40 H 7.148502 11.603023 8.227718 9.034590 9.001410 41 H 4.958647 9.327596 5.952229 6.590138 6.592741 42 H 4.932645 6.229566 2.322683 3.301710 4.062094 43 H 3.922618 6.719987 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010584 6.935826 6.035551 0.000000 10 N 15.565078 14.363221 13.535498 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011402 15.523674 12 C 1.319322 2.206055 1.346414 6.798540 14.321021 13 C 3.592228 2.428781 1.439948 4.680912 12.118229 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303909 2.948104 4.632355 12.042548 16 C 4.463547 3.851721 3.561359 5.553280 12.878078 17 C 5.171862 4.474293 4.550282 6.586850 13.652208 18 C 5.876932 4.697262 5.042641 6.827037 13.624282 19 C 5.854336 4.226516 4.602382 6.121904 12.871649 20 C 5.189083 3.492228 3.579964 5.031802 12.097845 21 C 5.767081 4.600306 3.769000 2.378978 9.926759 22 C 6.742130 5.841304 4.853706 1.340050 8.896628 23 C 8.464710 7.974430 6.819442 2.304578 7.768994 24 C 8.872232 8.023576 7.007085 1.339337 6.856052 25 C 10.294589 9.331480 8.370359 2.436389 5.385378 26 C 11.290494 10.497960 9.456700 3.715766 4.829081 27 C 12.609323 11.719671 10.723698 4.856650 3.506385 28 C 13.016545 11.902435 11.022958 5.057337 2.591653 29 C 12.170102 10.893302 10.112871 4.213150 3.509164 30 C 10.800828 9.571891 8.762052 2.828605 4.830296 31 C 14.420514 13.253686 12.404926 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959280 16.437666 33 H 2.150117 3.232440 2.133300 6.588492 14.014617 34 H 4.277650 4.211280 3.686121 5.762606 13.109372 35 H 6.717972 5.603379 6.057387 7.740392 14.272635 36 H 6.272698 4.752951 4.177880 2.555496 9.723021 37 H 9.182670 8.872566 7.665642 3.341612 7.708173 38 H 11.137327 10.558503 9.431892 4.075380 5.628036 39 H 13.407423 12.625546 11.581710 5.820452 3.487425 40 H 12.668308 11.238229 10.563727 4.851494 3.491760 41 H 10.205724 8.824100 8.119719 2.464681 5.649777 42 H 4.203875 2.493749 2.050607 4.786075 11.992081 43 H 3.978746 3.228538 2.077084 4.578319 11.842971 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769659 2.560709 1.565043 0.000000 16 C 4.338628 3.967126 3.593589 2.566605 1.398186 17 C 4.837180 4.968769 4.736347 3.837539 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064020 5.561362 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832572 5.523017 3.577737 2.567447 3.604796 23 C 8.823935 7.182665 5.640561 4.728963 5.828515 24 C 9.024811 7.610187 5.689052 4.789557 5.745721 25 C 10.388013 9.035292 7.007977 6.158270 7.019680 26 C 11.497053 10.004195 8.128182 7.292208 8.227070 27 C 12.762672 11.326776 9.363265 8.551486 9.422405 28 C 13.026410 11.765653 9.620932 8.834878 9.575756 29 C 12.065295 10.961041 8.701249 7.931406 8.566804 30 C 10.722115 9.590846 7.360341 6.558351 7.236955 31 C 14.399843 13.173547 10.993110 10.229284 10.929364 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483172 3.737011 3.829954 2.795546 2.180507 35 H 6.035773 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665981 37 H 9.650098 7.900612 6.552521 5.674572 6.790135 38 H 11.470695 9.839927 8.172674 7.338898 8.365210 39 H 13.631149 12.112307 10.244817 9.439308 10.353818 40 H 12.455333 11.501179 9.152778 8.425730 8.940020 41 H 10.015949 9.046888 6.723204 5.946544 6.502525 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670941 4.970331 4.256548 2.987649 22 C 4.474625 5.641427 6.060498 5.462007 4.277784 23 C 6.407861 7.592267 8.189999 7.757751 6.643658 24 C 6.517472 7.594291 7.959667 7.360604 6.286521 25 C 7.820777 8.806688 9.051022 8.393186 7.398456 26 C 8.937064 9.957550 10.296034 9.709528 8.708160 27 C 10.161840 11.118440 11.365240 10.735945 9.791816 28 C 10.402960 11.258909 11.334127 10.610911 9.747326 29 C 9.468057 10.261420 10.221460 9.425542 8.602034 30 C 8.144006 8.995798 9.024500 8.245401 7.352393 31 C 11.762124 12.569405 12.582957 11.841187 11.030545 32 H 4.994003 5.232319 5.484341 5.383682 5.082660 33 H 4.294103 5.439469 6.345963 6.230624 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263320 8.452357 9.129297 8.769139 7.671561 38 H 8.978575 10.067125 10.544771 10.047123 9.003642 39 H 11.041034 12.020820 12.328446 11.742706 10.788429 40 H 9.887677 10.583948 10.403010 9.542587 8.809221 41 H 7.483438 8.268525 8.182999 7.328559 6.472433 42 H 4.064221 5.020077 5.104664 4.179105 2.923251 43 H 4.457161 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024906 4.729669 3.019248 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470387 5.546248 4.968856 3.756113 2.421037 30 C 5.104670 4.162194 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620880 5.694122 4.223440 32 H 6.596907 7.811435 9.860508 10.016238 11.359707 33 H 4.653271 5.286626 6.634085 7.234617 8.680098 34 H 3.870447 4.582422 6.217934 6.558622 7.926478 35 H 6.000604 7.046103 9.119515 8.855533 9.882842 36 H 1.085226 2.090594 4.460837 3.870372 4.926530 37 H 4.839509 3.488187 1.081611 2.236976 2.941647 38 H 6.209230 4.845873 2.713861 2.746346 2.166696 39 H 8.158386 6.875997 5.058447 4.652970 3.404579 40 H 6.950943 6.187929 5.914538 4.624443 3.405366 41 H 4.472446 3.771627 4.066812 2.666870 2.148453 42 H 2.698381 3.901782 6.112919 5.920507 7.114289 43 H 2.777340 3.505470 5.240652 5.412070 6.726013 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500416 13.749538 13.964537 12.959601 11.630846 33 H 9.535343 10.886244 11.441266 10.746810 9.377307 34 H 8.927089 10.207539 10.589845 9.768857 8.424967 35 H 11.122181 12.143752 12.059175 10.931336 9.791073 36 H 6.254355 7.325165 7.312273 6.219066 4.920528 37 H 2.886673 4.220065 5.268317 5.306642 4.317280 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320590 9.469711 9.576154 8.553792 7.267140 43 H 7.738678 8.987921 9.342320 8.528653 7.203501 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859950 4.163398 0.000000 34 H 11.975935 5.211650 3.837771 0.000000 35 H 13.263215 6.136677 7.332020 4.263156 0.000000 36 H 8.629116 6.780611 5.430800 4.509919 5.818790 37 H 6.600098 10.702227 7.246455 6.963595 10.042289 38 H 4.577257 12.504108 9.267389 8.838262 11.399846 39 H 2.671444 14.637274 11.605941 11.018130 13.107293 40 H 2.674208 13.299238 11.374072 10.289242 11.054631 41 H 4.595268 10.878929 8.945077 7.879063 8.937676 42 H 10.898833 4.583464 3.831372 4.534611 6.143607 43 H 10.716417 5.131479 2.763153 4.512170 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611108 2.214125 0.000000 39 H 8.327161 4.662697 2.451957 0.000000 40 H 6.541648 6.332072 4.959926 4.304430 0.000000 41 H 4.109047 4.800548 4.301304 4.958711 2.479728 42 H 2.672823 7.088569 8.495602 10.404702 8.888851 43 H 3.319246 6.071367 7.702975 9.812175 9.057420 41 42 43 41 H 0.000000 42 H 6.523323 0.000000 43 H 6.685881 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168474 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5276994614 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000062 0.000036 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 970 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3305 2515. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000868 0.000000126 0.000000291 2 9 -0.000001282 -0.000001457 0.000000625 3 9 -0.000001321 -0.000000040 -0.000000532 4 8 0.000000069 -0.000000022 0.000000038 5 1 0.000000072 -0.000000358 0.000000325 6 7 -0.000000919 0.000000245 -0.000000607 7 7 -0.000001222 0.000000265 -0.000000737 8 7 -0.000000768 0.000000343 -0.000000613 9 7 0.000000403 0.000000166 0.000000025 10 7 0.000001734 0.000000443 0.000000349 11 6 -0.000001266 0.000000199 -0.000000697 12 6 -0.000000406 0.000000359 -0.000000422 13 6 -0.000000557 0.000000425 -0.000000545 14 6 -0.000000342 0.000000011 -0.000000157 15 6 -0.000000835 -0.000000427 -0.000000002 16 6 -0.000000815 -0.000000739 0.000000272 17 6 -0.000001250 -0.000001047 0.000000362 18 6 -0.000001683 -0.000001103 0.000000223 19 6 -0.000001746 -0.000000808 -0.000000135 20 6 -0.000001244 -0.000000361 -0.000000209 21 6 -0.000000173 0.000000093 -0.000000215 22 6 0.000000294 0.000000060 0.000000117 23 6 0.000001269 0.000000187 0.000000327 24 6 0.000000908 0.000000177 0.000000287 25 6 0.000001096 0.000000276 0.000000234 26 6 0.000001629 0.000000328 0.000000385 27 6 0.000001776 0.000000371 0.000000454 28 6 0.000001435 0.000000331 0.000000289 29 6 0.000000909 0.000000301 0.000000156 30 6 0.000000761 0.000000188 0.000000091 31 6 0.000001587 0.000000428 0.000000397 32 1 -0.000001679 0.000000142 -0.000000817 33 1 -0.000000079 0.000000360 -0.000000317 34 1 -0.000000531 -0.000000770 0.000000409 35 1 -0.000002009 -0.000001425 0.000000320 36 1 -0.000000480 0.000000110 -0.000000263 37 1 0.000001646 0.000000198 0.000000505 38 1 0.000001901 0.000000343 0.000000533 39 1 0.000002200 0.000000430 0.000000573 40 1 0.000000620 0.000000271 0.000000048 41 1 0.000000335 0.000000182 -0.000000002 42 1 -0.000000770 0.000000520 -0.000000751 43 1 -0.000000135 0.000000679 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002200 RMS 0.000000773 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 0.000000021 Search for a local minimum. Step number 97 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 97 DE= 2.09D-11 DEPred=-7.95D-12 R=-2.63D+00 Trust test=-2.63D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 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 --- 0.00085 0.00282 0.00408 0.00437 0.00643 Eigenvalues --- 0.01153 0.01518 0.01565 0.01690 0.01799 Eigenvalues --- 0.01811 0.01838 0.01929 0.02055 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02196 0.02211 0.02218 0.02306 Eigenvalues --- 0.02399 0.02465 0.02497 0.02523 0.02534 Eigenvalues --- 0.02664 0.03999 0.04309 0.04762 0.05167 Eigenvalues --- 0.05521 0.06360 0.06571 0.07114 0.07324 Eigenvalues --- 0.07682 0.08395 0.09355 0.11981 0.12719 Eigenvalues --- 0.15255 0.15700 0.15819 0.15950 0.15960 Eigenvalues --- 0.15997 0.16007 0.16009 0.16037 0.16140 Eigenvalues --- 0.16231 0.16530 0.18859 0.21004 0.22038 Eigenvalues --- 0.22581 0.22974 0.23036 0.23651 0.23706 Eigenvalues --- 0.23842 0.24294 0.24765 0.24796 0.24953 Eigenvalues --- 0.25054 0.25280 0.25838 0.25947 0.26339 Eigenvalues --- 0.27537 0.29010 0.32209 0.33641 0.34316 Eigenvalues --- 0.34422 0.34827 0.34990 0.35238 0.35342 Eigenvalues --- 0.35369 0.35403 0.35450 0.35582 0.35789 Eigenvalues --- 0.35850 0.35950 0.36166 0.36972 0.40437 Eigenvalues --- 0.40731 0.41022 0.41354 0.42149 0.42493 Eigenvalues --- 0.43270 0.44439 0.44877 0.45641 0.45952 Eigenvalues --- 0.46505 0.46672 0.47117 0.47542 0.49101 Eigenvalues --- 0.49543 0.51396 0.51705 0.52450 0.52557 Eigenvalues --- 0.53631 0.54403 0.55433 0.56076 0.57226 Eigenvalues --- 0.60207 0.67027 1.26977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-8.87046037D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49012500D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 -0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00001 0.00001 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.13685 -0.00000 0.00000 -0.00000 -0.00000 3.13685 D10 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D11 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10648 0.00000 0.00000 0.00000 0.00000 -3.10648 D14 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D15 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D16 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D17 -3.13563 -0.00000 0.00000 -0.00000 -0.00000 -3.13563 D18 3.10428 -0.00000 0.00000 -0.00000 -0.00000 3.10427 D19 -0.03799 0.00000 0.00000 0.00000 0.00000 -0.03799 D20 1.78242 0.00000 0.00000 0.00000 0.00000 1.78242 D21 -0.33284 -0.00000 0.00000 0.00000 0.00000 -0.33283 D22 -2.41164 0.00000 0.00000 0.00000 0.00000 -2.41164 D23 -1.31094 -0.00000 0.00000 0.00000 0.00000 -1.31093 D24 2.85700 -0.00000 0.00000 0.00000 0.00000 2.85700 D25 0.77819 -0.00000 0.00000 0.00000 0.00000 0.77820 D26 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D29 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 -0.00000 -0.00000 1.14619 D31 -0.96776 0.00000 0.00000 -0.00000 -0.00000 -0.96776 D32 -3.01125 0.00000 0.00000 0.00000 0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 -0.00000 -0.00000 -3.04700 D34 1.12223 0.00000 0.00000 -0.00000 -0.00000 1.12223 D35 -0.92126 0.00000 0.00000 0.00000 0.00000 -0.92126 D36 -0.95802 -0.00000 0.00000 -0.00000 -0.00000 -0.95802 D37 -3.07197 0.00000 0.00000 -0.00000 -0.00000 -3.07197 D38 1.16773 0.00000 0.00000 0.00000 0.00000 1.16773 D39 -0.04576 -0.00000 0.00000 0.00000 0.00000 -0.04576 D40 -3.12752 -0.00000 0.00000 0.00000 0.00000 -3.12752 D41 1.99850 -0.00000 0.00000 0.00000 0.00000 1.99850 D42 -1.08325 -0.00000 0.00000 0.00000 0.00000 -1.08325 D43 -2.17921 0.00000 0.00000 0.00000 0.00000 -2.17921 D44 1.02222 -0.00000 0.00000 0.00000 0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00001 -0.00001 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00001 -0.00001 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22540 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00001 0.00001 -3.11467 D73 -3.06895 -0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00001 -0.00001 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00001 -0.00001 0.00250 D79 -3.08499 -0.00000 0.00000 -0.00007 -0.00007 -3.08506 D80 0.05692 -0.00000 0.00000 -0.00007 -0.00007 0.05684 D81 0.06758 -0.00000 0.00000 -0.00008 -0.00008 0.06751 D82 -3.07369 -0.00000 0.00000 -0.00008 -0.00008 -3.07377 D83 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00001 -0.00001 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00001 -0.00001 -3.13414 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00001 0.00001 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00414 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.111828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197596 5.351219 7.723077 2 9 0 -0.351447 7.412370 1.488960 3 9 0 2.969377 10.153669 4.811157 4 8 0 2.744513 5.923782 5.048027 5 1 0 1.798227 5.735779 4.992922 6 7 0 5.145897 6.096536 1.610928 7 7 0 4.904095 8.155179 2.515770 8 7 0 4.750342 7.200314 3.458157 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116465 9.160993 15.935327 11 6 0 5.139595 7.442901 1.429930 12 6 0 4.892688 5.983002 2.900736 13 6 0 4.428731 7.546266 4.818428 14 6 0 2.933035 7.315288 5.139483 15 6 0 2.023389 8.094932 4.132478 16 6 0 1.200374 7.391773 3.247527 17 6 0 0.433755 8.101263 2.335459 18 6 0 0.406876 9.497957 2.325295 19 6 0 1.252939 10.178770 3.177281 20 6 0 2.057609 9.486809 4.038907 21 6 0 2.582354 7.838043 6.474529 22 6 0 2.215823 7.116935 7.596727 23 6 0 1.756147 5.499254 9.344249 24 6 0 1.640010 6.842446 9.726897 25 6 0 1.265422 7.317471 11.067666 26 6 0 1.061370 6.429073 12.131468 27 6 0 0.705746 6.899091 13.385326 28 6 0 0.549583 8.275701 13.592401 29 6 0 0.753459 9.173309 12.535721 30 6 0 1.108350 8.692879 11.286407 31 6 0 0.182253 8.764379 14.884819 32 1 0 5.319716 7.913524 0.472835 33 1 0 4.804478 5.067723 3.467802 34 1 0 1.182472 6.309103 3.206041 35 1 0 -0.322607 9.997886 1.688769 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593539 4.616946 9.948378 38 1 0 1.182592 5.360132 11.993158 39 1 0 0.549696 6.207021 14.205467 40 1 0 0.632237 10.238561 12.699483 41 1 0 1.267676 9.378802 10.462057 42 1 0 4.684202 8.594226 4.960696 43 1 0 5.018566 6.927924 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785880 4.439573 4.574099 0.966353 0.000000 6 N 6.826884 5.653945 5.607052 4.196444 4.772308 7 N 6.504104 5.406184 3.606369 4.006900 4.651472 8 N 5.303320 5.472747 3.704692 2.860170 3.635292 9 N 2.600210 7.603623 4.751535 4.200938 4.248524 10 N 9.343999 14.553709 11.586845 11.713156 11.624730 11 C 7.254942 5.491445 4.846731 4.597256 5.174352 12 C 5.560364 5.615796 4.974263 3.037931 3.743535 13 C 4.270033 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464172 2.521242 16 C 5.018850 2.345450 3.633508 2.789473 2.479143 17 C 6.300818 1.344499 4.095220 4.176009 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817269 19 C 6.697902 3.616276 2.369882 4.881537 4.830534 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877277 2.392822 2.688778 22 C 1.770325 6.631967 4.189152 2.863390 2.976874 23 C 1.686710 8.355091 6.609420 4.428839 4.357954 24 C 2.559289 8.494371 6.074201 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353435 6.299853 26 C 4.678321 10.780812 8.432085 7.298179 7.209885 27 C 6.056615 11.954273 9.446304 8.638191 8.542789 28 C 6.761472 12.167600 9.300130 9.129927 9.053250 29 C 6.313118 11.240670 8.095696 8.401743 8.354757 30 C 5.005045 9.988027 6.893924 7.018712 6.987727 31 C 8.185464 13.474487 10.544043 10.554461 10.470597 32 H 8.299341 5.783231 5.418799 5.614546 6.129816 33 H 4.998356 5.999729 5.571269 2.733753 3.436544 34 H 4.727751 2.553131 4.533223 2.445680 1.975043 35 H 8.022207 2.593386 4.539904 6.106567 5.794905 36 H 3.757855 6.092566 2.208854 3.374674 3.653033 37 H 2.419919 9.119163 7.677192 5.200577 5.084312 38 H 4.389067 10.812176 8.817695 7.140879 7.037288 39 H 6.743097 12.805253 10.473011 9.421049 9.308700 40 H 7.148503 11.603053 8.227705 9.034590 9.001426 41 H 4.958648 9.327641 5.952216 6.590139 6.592763 42 H 4.932651 6.229567 2.322681 3.301710 4.062093 43 H 3.922628 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387383 2.478443 3.777675 11.369095 15 C 4.483510 3.303913 2.948104 4.632349 12.042537 16 C 4.463547 3.851728 3.561361 5.553271 12.878061 17 C 5.171862 4.474300 4.550284 6.586838 13.652186 18 C 5.876931 4.697267 5.042642 6.827026 13.624258 19 C 5.854333 4.226518 4.602381 6.121896 12.871631 20 C 5.189080 3.492229 3.579963 5.031798 12.097833 21 C 5.767081 4.600308 3.769001 2.378978 9.926757 22 C 6.742132 5.841308 4.853709 1.340050 8.896628 23 C 8.464716 7.974436 6.819449 2.304577 7.768997 24 C 8.872237 8.023582 7.007092 1.339337 6.856053 25 C 10.294595 9.331485 8.370365 2.436388 5.385379 26 C 11.290514 10.497981 9.456724 3.715768 4.829081 27 C 12.609341 11.719689 10.723719 4.856651 3.506385 28 C 13.016549 11.902438 11.022963 5.057336 2.591653 29 C 12.170093 10.893291 10.112860 4.213147 3.509165 30 C 10.800819 9.571879 8.762040 2.828601 4.830296 31 C 14.420518 13.253689 12.404931 6.455272 1.161939 32 H 2.151026 2.098744 3.121699 8.959283 16.437668 33 H 2.150117 3.232440 2.133300 6.588494 14.014625 34 H 4.277653 4.211288 3.686124 5.762596 13.109356 35 H 6.717970 5.603384 6.057388 7.740380 14.272606 36 H 6.272696 4.752951 4.177879 2.555496 9.723018 37 H 9.182675 8.872572 7.665648 3.341613 7.708179 38 H 11.137360 10.558540 9.431933 4.075385 5.628035 39 H 13.407449 12.625574 11.581741 5.820454 3.487425 40 H 12.668290 11.238206 10.563704 4.851490 3.491761 41 H 10.205702 8.824073 8.119690 2.464675 5.649777 42 H 4.203875 2.493748 2.050606 4.786082 11.992087 43 H 3.978747 3.228536 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318099 3.259941 1.547105 0.000000 15 C 4.176080 3.769657 2.560710 1.565043 0.000000 16 C 4.338633 3.967126 3.593590 2.566605 1.398186 17 C 4.837185 4.968768 4.736348 3.837540 2.399219 18 C 5.236752 5.727875 5.118607 4.366370 2.801340 19 C 5.064021 5.561359 4.439492 3.856486 2.418341 20 C 4.525810 4.648630 3.161579 2.587111 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523019 3.577742 2.567447 3.604793 23 C 8.823941 7.182671 5.640570 4.728964 5.828509 24 C 9.024816 7.610193 5.689060 4.789557 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019672 26 C 11.497072 10.004218 8.128210 7.292212 8.227053 27 C 12.762689 11.326797 9.363290 8.551488 9.422389 28 C 13.026414 11.765659 9.620939 8.834877 9.575746 29 C 12.065285 10.961032 8.701237 7.931402 8.566803 30 C 10.722104 9.590836 7.360327 6.558346 7.236957 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275580 4.928658 33 H 3.147490 1.080315 2.847551 3.368733 4.164161 34 H 4.483179 3.737012 3.829956 2.795546 2.180507 35 H 6.035776 6.692343 6.195193 5.450043 3.885440 36 H 5.947798 5.249885 2.898852 2.193792 2.665981 37 H 9.650103 7.900618 6.552528 5.674572 6.790129 38 H 11.470728 9.839966 8.172721 7.338907 8.365188 39 H 13.631174 12.112337 10.244853 9.439313 10.353796 40 H 12.455313 11.501160 9.152752 8.425723 8.940024 41 H 10.015926 9.046863 6.723169 5.946536 6.502537 42 H 3.741556 3.332475 1.087991 2.175829 2.831106 43 H 4.104066 2.768328 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970329 4.256547 2.987649 22 C 4.474619 5.641419 6.060491 5.462003 4.277782 23 C 6.407849 7.592253 8.189986 7.757743 6.643653 24 C 6.517459 7.594276 7.959653 7.360595 6.286516 25 C 7.820763 8.806670 9.051004 8.393174 7.398449 26 C 8.937030 9.957505 10.295991 9.709500 8.708145 27 C 10.161808 11.118397 11.365197 10.735915 9.791801 28 C 10.402945 11.258889 11.334105 10.610895 9.747316 29 C 9.468060 10.261425 10.221464 9.425542 8.602032 30 C 8.144012 8.995808 9.024508 8.245405 7.352393 31 C 11.762107 12.569384 12.582934 11.841170 11.030534 32 H 4.994009 5.232326 5.484345 5.383683 5.082661 33 H 4.294100 5.439465 6.345959 6.230620 5.234478 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854260 4.841903 3.891406 2.682007 37 H 7.263308 8.452343 9.129285 8.769130 7.671556 38 H 8.978527 10.067061 10.544710 10.047085 9.003623 39 H 11.040990 12.020761 12.328388 11.742667 10.788409 40 H 9.887692 10.583971 10.403032 9.542598 8.809223 41 H 7.483465 8.268562 8.183035 7.328582 6.472443 42 H 4.064221 5.020078 5.104663 4.179104 2.923249 43 H 4.457163 5.692980 6.160356 5.490159 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222354 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216440 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793529 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596908 7.811437 9.860513 10.016243 11.359711 33 H 4.653269 5.286627 6.634092 7.234623 8.680105 34 H 3.870444 4.582415 6.217922 6.558609 7.926464 35 H 6.000602 7.046096 9.119500 8.855516 9.882822 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845878 2.713861 2.746348 2.166697 39 H 8.158390 6.876000 5.058448 4.652971 3.404579 40 H 6.950935 6.187925 5.914542 4.624443 3.405366 41 H 4.472437 3.771623 4.066815 2.666869 2.148453 42 H 2.698382 3.901787 6.112928 5.920516 7.114298 43 H 2.777341 3.505477 5.240666 5.412083 6.726027 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500433 13.749553 13.964539 12.959591 11.630836 33 H 9.535367 10.886266 11.441274 10.746802 9.377297 34 H 8.927054 10.207506 10.589831 9.768861 8.424974 35 H 11.122130 12.143701 12.059149 10.931341 9.791084 36 H 6.254360 7.325168 7.312270 6.219057 4.920520 37 H 2.886674 4.220068 5.268323 5.306649 4.317287 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320622 9.469740 9.576160 8.553776 7.267122 43 H 7.738722 8.987959 9.342332 8.528638 7.203482 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859957 4.163398 0.000000 34 H 11.975920 5.211658 3.837768 0.000000 35 H 13.263188 6.136682 7.332016 4.263156 0.000000 36 H 8.629112 6.780611 5.430798 4.509918 5.818790 37 H 6.600104 10.702231 7.246461 6.963582 10.042274 38 H 4.577256 12.504138 9.267430 8.838211 11.399773 39 H 2.671444 14.637296 11.605974 11.018085 13.107223 40 H 2.674208 13.299218 11.374054 10.289259 11.054658 41 H 4.595268 10.878907 8.945052 7.879090 8.937720 42 H 10.898839 4.583463 3.831373 4.534612 6.143606 43 H 10.716429 5.131478 2.763156 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611118 2.214121 0.000000 39 H 8.327167 4.662698 2.451956 0.000000 40 H 6.541635 6.332080 4.959925 4.304430 0.000000 41 H 4.109031 4.800555 4.301304 4.958711 2.479727 42 H 2.672822 7.088577 8.495655 10.404743 8.888818 43 H 3.319244 6.071379 7.703045 9.812230 9.057386 41 42 43 41 H 0.000000 42 H 6.523279 0.000000 43 H 6.685834 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278538441 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.33D-15 for 2508. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1915 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2508. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3219 1009. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000883 0.000000161 0.000000322 2 9 -0.000001272 -0.000001450 0.000000606 3 9 -0.000001337 -0.000000093 -0.000000590 4 8 0.000000146 -0.000000035 0.000000046 5 1 0.000000018 -0.000000337 0.000000332 6 7 -0.000000723 0.000000250 -0.000000579 7 7 -0.000001278 0.000000238 -0.000000799 8 7 -0.000000635 0.000000296 -0.000000578 9 7 0.000000453 0.000000110 -0.000000003 10 7 0.000001760 0.000000438 0.000000337 11 6 -0.000001357 0.000000275 -0.000000743 12 6 -0.000000608 0.000000378 -0.000000390 13 6 -0.000000546 0.000000375 -0.000000462 14 6 -0.000000415 0.000000087 -0.000000171 15 6 -0.000000707 -0.000000540 0.000000116 16 6 -0.000000888 -0.000000701 0.000000183 17 6 -0.000001283 -0.000001081 0.000000392 18 6 -0.000001656 -0.000001223 0.000000143 19 6 -0.000001731 -0.000000673 -0.000000092 20 6 -0.000001216 -0.000000300 -0.000000121 21 6 -0.000000194 0.000000020 -0.000000218 22 6 0.000000304 0.000000157 0.000000081 23 6 0.000001210 0.000000191 0.000000296 24 6 0.000000860 0.000000199 0.000000350 25 6 0.000001124 0.000000290 0.000000228 26 6 0.000001655 0.000000350 0.000000363 27 6 0.000001809 0.000000481 0.000000468 28 6 0.000001463 0.000000309 0.000000235 29 6 0.000000860 0.000000252 0.000000214 30 6 0.000000742 0.000000139 0.000000078 31 6 0.000001543 0.000000430 0.000000400 32 1 -0.000001662 0.000000138 -0.000000844 33 1 -0.000000089 0.000000359 -0.000000316 34 1 -0.000000542 -0.000000782 0.000000409 35 1 -0.000002059 -0.000001402 0.000000305 36 1 -0.000000487 0.000000100 -0.000000266 37 1 0.000001650 0.000000192 0.000000535 38 1 0.000001947 0.000000317 0.000000499 39 1 0.000002215 0.000000428 0.000000585 40 1 0.000000601 0.000000261 0.000000043 41 1 0.000000316 0.000000185 -0.000000027 42 1 -0.000000750 0.000000541 -0.000000748 43 1 -0.000000126 0.000000668 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002215 RMS 0.000000775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000033 Search for a local minimum. Step number 98 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 98 DE= 1.64D-11 DEPred=-1.11D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00275 0.00435 0.00436 0.00657 Eigenvalues --- 0.01153 0.01517 0.01563 0.01689 0.01798 Eigenvalues --- 0.01824 0.01838 0.01949 0.02058 0.02073 Eigenvalues --- 0.02076 0.02111 0.02138 0.02144 0.02178 Eigenvalues --- 0.02184 0.02195 0.02211 0.02219 0.02306 Eigenvalues --- 0.02392 0.02458 0.02490 0.02515 0.02540 Eigenvalues --- 0.02681 0.04016 0.04314 0.04763 0.05167 Eigenvalues --- 0.05520 0.06375 0.06581 0.07064 0.07330 Eigenvalues --- 0.07681 0.08393 0.09374 0.11937 0.12703 Eigenvalues --- 0.15209 0.15718 0.15819 0.15956 0.15961 Eigenvalues --- 0.15996 0.16007 0.16009 0.16040 0.16148 Eigenvalues --- 0.16244 0.16542 0.18837 0.21055 0.22036 Eigenvalues --- 0.22580 0.22951 0.23037 0.23662 0.23738 Eigenvalues --- 0.23842 0.24304 0.24756 0.24821 0.24974 Eigenvalues --- 0.25063 0.25276 0.25835 0.25942 0.26326 Eigenvalues --- 0.27562 0.29025 0.32205 0.33649 0.34342 Eigenvalues --- 0.34427 0.34848 0.34989 0.35243 0.35344 Eigenvalues --- 0.35370 0.35402 0.35451 0.35582 0.35815 Eigenvalues --- 0.35853 0.35955 0.36278 0.37034 0.40452 Eigenvalues --- 0.40739 0.41107 0.41385 0.42168 0.42494 Eigenvalues --- 0.43274 0.44444 0.44955 0.45637 0.46044 Eigenvalues --- 0.46521 0.46671 0.47116 0.47527 0.49163 Eigenvalues --- 0.49551 0.51439 0.51745 0.52453 0.52707 Eigenvalues --- 0.53670 0.54337 0.55431 0.56008 0.57180 Eigenvalues --- 0.60213 0.67123 1.26969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.60020903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46025 0.53975 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 0.00000 3.34543 R2 3.18742 -0.00000 -0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 -0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 -0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 -0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 0.00000 2.53233 R14 2.53098 0.00000 -0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 -0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 -0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 -0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 -0.00000 0.00000 0.00000 2.58326 R31 2.61416 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 1.78530 A5 1.91596 -0.00000 -0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 -0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 -0.00000 0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 -0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 -0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 -0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 -0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 -0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 -0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 -0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 -0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 -0.00000 -0.00000 -0.00000 1.95295 A23 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D59 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 -0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 -0.00000 -0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 -0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 -0.00000 -0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 -0.00000 -0.00000 -0.00000 -0.04451 D71 0.08478 0.00000 -0.00000 0.00000 -0.00000 0.08477 D72 -3.11467 -0.00000 -0.00000 0.00000 -0.00000 -3.11467 D73 -3.06895 0.00000 -0.00000 0.00000 -0.00000 -3.06895 D74 0.01479 0.00000 -0.00000 0.00000 -0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D76 3.13654 0.00000 -0.00000 -0.00000 -0.00000 3.13654 D77 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-0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D97 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 -0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.204273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197582 5.351219 7.723074 2 9 0 -0.351442 7.412391 1.488950 3 9 0 2.969389 10.153668 4.811159 4 8 0 2.744500 5.923782 5.048024 5 1 0 1.798214 5.735785 4.992919 6 7 0 5.145897 6.096525 1.610932 7 7 0 4.904097 8.155168 2.515774 8 7 0 4.750341 7.200304 3.458161 9 7 0 1.890979 7.721232 8.747829 10 7 0 -0.116459 9.160989 15.935330 11 6 0 5.139598 7.442890 1.429934 12 6 0 4.892685 5.982992 2.900740 13 6 0 4.428729 7.546256 4.818431 14 6 0 2.933031 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132476 16 6 0 1.200374 7.391784 3.247522 17 6 0 0.433761 8.101279 2.335453 18 6 0 0.406888 9.497973 2.325292 19 6 0 1.252953 10.178780 3.177281 20 6 0 2.057618 9.486813 4.038907 21 6 0 2.582350 7.838042 6.474528 22 6 0 2.215816 7.116936 7.596725 23 6 0 1.756136 5.499255 9.344247 24 6 0 1.640006 6.842447 9.726896 25 6 0 1.265420 7.317472 11.067666 26 6 0 1.061415 6.429076 12.131478 27 6 0 0.705793 6.899093 13.385337 28 6 0 0.549585 8.275699 13.592402 29 6 0 0.753416 9.173305 12.535712 30 6 0 1.108306 8.692877 11.286397 31 6 0 0.182258 8.764376 14.884821 32 1 0 5.319722 7.913512 0.472839 33 1 0 4.804472 5.067713 3.467806 34 1 0 1.182467 6.309114 3.206035 35 1 0 -0.322591 9.997907 1.688766 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593521 4.616947 9.948375 38 1 0 1.182674 5.360138 11.993177 39 1 0 0.549779 6.207025 14.205488 40 1 0 0.632160 10.238555 12.699467 41 1 0 1.267598 9.378797 10.462038 42 1 0 4.684206 8.594214 4.960701 43 1 0 5.018559 6.927909 5.499763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043454 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439575 4.574098 0.966353 0.000000 6 N 6.826882 5.653947 5.607054 4.196445 4.772311 7 N 6.504101 5.406180 3.606368 4.006898 4.651470 8 N 5.303317 5.472747 3.704693 2.860170 3.635293 9 N 2.600210 7.603628 4.751535 4.200939 4.248524 10 N 9.343998 14.553718 11.586848 11.713157 11.624730 11 C 7.254940 5.491442 4.846731 4.597255 5.174352 12 C 5.560362 5.615799 4.974265 3.037933 3.743539 13 C 4.270030 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018853 2.345450 3.633507 2.789473 2.479144 17 C 6.300821 1.344499 4.095220 4.176008 3.810435 18 C 7.038338 2.371536 3.629860 5.064834 4.817269 19 C 6.697903 3.616276 2.369882 4.881536 4.830533 20 C 5.540381 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800371 2.877276 2.392823 2.688777 22 C 1.770325 6.631970 4.189152 2.863390 2.976873 23 C 1.686710 8.355098 6.609419 4.428839 4.357955 24 C 2.559289 8.494378 6.074201 4.894456 4.864182 25 C 3.990160 9.714682 7.077528 6.353436 6.299854 26 C 4.678320 10.780838 8.432083 7.298180 7.209893 27 C 6.056614 11.954298 9.446304 8.638192 8.542795 28 C 6.761471 12.167609 9.300132 9.129927 9.053250 29 C 6.313117 11.240662 8.095701 8.401743 8.354752 30 C 5.005045 9.988016 6.893928 7.018712 6.987720 31 C 8.185463 13.474497 10.544046 10.554461 10.470597 32 H 8.299338 5.783226 5.418799 5.614545 6.129816 33 H 4.998355 5.999736 5.571271 2.733757 3.436550 34 H 4.727754 2.553131 4.533223 2.445680 1.975046 35 H 8.022209 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092565 2.208853 3.374674 3.653031 37 H 2.419920 9.119170 7.677192 5.200578 5.084313 38 H 4.389066 10.812217 8.817690 7.140878 7.037301 39 H 6.743096 12.805289 10.473009 9.421049 9.308709 40 H 7.148502 11.603032 8.227712 9.034590 9.001416 41 H 4.958647 9.327612 5.952223 6.590138 6.592750 42 H 4.932648 6.229567 2.322682 3.301710 4.062094 43 H 3.922623 6.719989 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035554 0.000000 10 N 15.565080 14.363223 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798542 14.321025 13 C 3.592228 2.428781 1.439948 4.680915 12.118232 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483512 3.303910 2.948105 4.632351 12.042541 16 C 4.463549 3.851724 3.561361 5.553274 12.878067 17 C 5.171866 4.474296 4.550284 6.586842 13.652193 18 C 5.876935 4.697265 5.042644 6.827029 13.624265 19 C 5.854337 4.226517 4.602383 6.121897 12.871636 20 C 5.189083 3.492228 3.579964 5.031799 12.097837 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841306 4.853708 1.340050 8.896628 23 C 8.464714 7.974433 6.819446 2.304577 7.768995 24 C 8.872235 8.023579 7.007089 1.339337 6.856053 25 C 10.294593 9.331483 8.370363 2.436388 5.385378 26 C 11.290504 10.497970 9.456712 3.715767 4.829081 27 C 12.609332 11.719680 10.723709 4.856651 3.506385 28 C 13.016548 11.902437 11.022961 5.057337 2.591653 29 C 12.170098 10.893297 10.112867 4.213149 3.509165 30 C 10.800825 9.571886 8.762047 2.828603 4.830296 31 C 14.420516 13.253688 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762600 13.109362 35 H 6.717976 5.603382 6.057390 7.740382 14.272614 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872569 7.665646 3.341613 7.708176 38 H 11.137343 10.558520 9.431912 4.075382 5.628036 39 H 13.407436 12.625560 11.581725 5.820453 3.487425 40 H 12.668301 11.238218 10.563717 4.851492 3.491760 41 H 10.205714 8.824088 8.119706 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786079 11.992085 43 H 3.978746 3.228538 2.077084 4.578324 11.842978 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967129 3.593590 2.566605 1.398186 17 C 4.837183 4.968772 4.736348 3.837539 2.399219 18 C 5.236752 5.727880 5.118607 4.366369 2.801340 19 C 5.064022 5.561363 4.439494 3.856486 2.418341 20 C 4.525810 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832573 5.523019 3.577740 2.567447 3.604794 23 C 8.823938 7.182669 5.640566 4.728964 5.828511 24 C 9.024814 7.610191 5.689056 4.789557 5.745716 25 C 10.388015 9.035296 7.007982 6.158270 7.019675 26 C 11.497062 10.004207 8.128196 7.292210 8.227061 27 C 12.762680 11.326787 9.363277 8.551487 9.422396 28 C 13.026412 11.765656 9.620936 8.834877 9.575750 29 C 12.065291 10.961038 8.701244 7.931404 8.566802 30 C 10.722110 9.590842 7.360335 6.558349 7.236954 31 C 14.399845 13.173551 10.993114 10.229284 10.929358 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483175 3.737014 3.829955 2.795546 2.180507 35 H 6.035777 6.692348 6.195194 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552525 5.674573 6.790131 38 H 11.470710 9.839946 8.172697 7.338902 8.365199 39 H 13.631161 12.112322 10.244834 9.439311 10.353806 40 H 12.455324 11.501171 9.152767 8.425726 8.940020 41 H 10.015939 9.046878 6.723189 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474621 5.641421 6.060492 5.462003 4.277782 23 C 6.407854 7.592258 8.189990 7.757745 6.643654 24 C 6.517464 7.594282 7.959657 7.360597 6.286517 25 C 7.820768 8.806677 9.051009 8.393177 7.398451 26 C 8.937046 9.957526 10.296010 9.709512 8.708151 27 C 10.161823 11.118416 11.365215 10.735927 9.791807 28 C 10.402950 11.258896 11.334112 10.610900 9.747319 29 C 9.468055 10.261418 10.221457 9.425537 8.602031 30 C 8.144006 8.995799 9.024499 8.245399 7.352391 31 C 11.762113 12.569391 12.582941 11.841175 11.030537 32 H 4.994005 5.232323 5.484344 5.383684 5.082661 33 H 4.294106 5.439472 6.345966 6.230625 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891404 2.682006 37 H 7.263313 8.452348 9.129289 8.769132 7.671558 38 H 8.978551 10.067092 10.544739 10.047102 9.003632 39 H 11.041011 12.020789 12.328415 11.742684 10.788418 40 H 9.887681 10.583954 10.403015 9.542588 8.809219 41 H 7.483447 8.268538 8.183011 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457162 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776261 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359709 33 H 4.653271 5.286628 6.634089 7.234621 8.680102 34 H 3.870445 4.582418 6.217927 6.558614 7.926469 35 H 6.000601 7.046097 9.119504 8.855521 9.882827 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472442 3.771625 4.066814 2.666870 2.148453 42 H 2.698382 3.901785 6.112924 5.920512 7.114294 43 H 2.777341 3.505475 5.240660 5.412078 6.726021 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500424 13.749546 13.964538 12.959597 11.630842 33 H 9.535356 10.886255 11.441271 10.746807 9.377304 34 H 8.927070 10.207521 10.589836 9.768857 8.424968 35 H 11.122152 12.143722 12.059156 10.931331 9.791072 36 H 6.254357 7.325166 7.312272 6.219062 4.920524 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320606 9.469725 9.576158 8.553786 7.267133 43 H 7.738700 8.987940 9.342327 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975926 5.211653 3.837775 0.000000 35 H 13.263195 6.136682 7.332023 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600101 10.702229 7.246459 6.963587 10.042278 38 H 4.577257 12.504122 9.267410 8.838236 11.399807 39 H 2.671444 14.637285 11.605958 11.018107 13.107255 40 H 2.674208 13.299229 11.374065 10.289247 11.054636 41 H 4.595268 10.878919 8.945066 7.879073 8.937690 42 H 10.898837 4.583465 3.831372 4.534613 6.143608 43 H 10.716424 5.131479 2.763152 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541642 6.332076 4.959925 4.304430 0.000000 41 H 4.109039 4.800551 4.301304 4.958711 2.479728 42 H 2.672823 7.088573 8.495627 10.404722 8.888837 43 H 3.319246 6.071374 7.703009 9.812202 9.057406 41 42 43 41 H 0.000000 42 H 6.523304 0.000000 43 H 6.685861 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168471 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277979849 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2933 551. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3196 996. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000881 0.000000114 0.000000275 2 9 -0.000001276 -0.000001450 0.000000637 3 9 -0.000001273 -0.000000003 -0.000000505 4 8 0.000000057 -0.000000052 0.000000073 5 1 0.000000084 -0.000000357 0.000000322 6 7 -0.000000842 0.000000246 -0.000000554 7 7 -0.000001249 0.000000262 -0.000000734 8 7 -0.000000725 0.000000370 -0.000000588 9 7 0.000000410 0.000000166 0.000000043 10 7 0.000001736 0.000000445 0.000000354 11 6 -0.000001301 0.000000205 -0.000000708 12 6 -0.000000497 0.000000328 -0.000000461 13 6 -0.000000500 0.000000424 -0.000000558 14 6 -0.000000354 0.000000024 -0.000000173 15 6 -0.000000845 -0.000000415 -0.000000042 16 6 -0.000000823 -0.000000746 0.000000276 17 6 -0.000001265 -0.000001071 0.000000369 18 6 -0.000001699 -0.000001113 0.000000195 19 6 -0.000001729 -0.000000765 -0.000000134 20 6 -0.000001297 -0.000000419 -0.000000218 21 6 -0.000000177 0.000000075 -0.000000142 22 6 0.000000307 0.000000092 0.000000058 23 6 0.000001233 0.000000169 0.000000360 24 6 0.000000919 0.000000192 0.000000218 25 6 0.000001100 0.000000258 0.000000257 26 6 0.000001623 0.000000317 0.000000433 27 6 0.000001788 0.000000395 0.000000447 28 6 0.000001425 0.000000351 0.000000324 29 6 0.000000900 0.000000272 0.000000163 30 6 0.000000743 0.000000245 0.000000118 31 6 0.000001603 0.000000398 0.000000317 32 1 -0.000001676 0.000000146 -0.000000814 33 1 -0.000000078 0.000000361 -0.000000326 34 1 -0.000000520 -0.000000761 0.000000400 35 1 -0.000002002 -0.000001420 0.000000313 36 1 -0.000000479 0.000000096 -0.000000271 37 1 0.000001647 0.000000207 0.000000519 38 1 0.000001919 0.000000339 0.000000517 39 1 0.000002204 0.000000432 0.000000564 40 1 0.000000618 0.000000266 0.000000040 41 1 0.000000332 0.000000176 -0.000000008 42 1 -0.000000783 0.000000516 -0.000000743 43 1 -0.000000140 0.000000685 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 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 99 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 99 DE= -2.14D-11 DEPred=-1.20D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00275 0.00414 0.00437 0.00643 Eigenvalues --- 0.01151 0.01519 0.01567 0.01691 0.01800 Eigenvalues --- 0.01816 0.01838 0.01926 0.02055 0.02073 Eigenvalues --- 0.02076 0.02118 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02196 0.02211 0.02218 0.02307 Eigenvalues --- 0.02399 0.02466 0.02498 0.02526 0.02534 Eigenvalues --- 0.02665 0.03998 0.04307 0.04763 0.05166 Eigenvalues --- 0.05520 0.06360 0.06573 0.07113 0.07326 Eigenvalues --- 0.07681 0.08397 0.09362 0.12001 0.12717 Eigenvalues --- 0.15254 0.15709 0.15815 0.15953 0.15961 Eigenvalues --- 0.15998 0.16007 0.16009 0.16039 0.16141 Eigenvalues --- 0.16237 0.16538 0.18876 0.20997 0.22038 Eigenvalues --- 0.22580 0.22976 0.23042 0.23660 0.23729 Eigenvalues --- 0.23834 0.24301 0.24765 0.24802 0.24954 Eigenvalues --- 0.25056 0.25284 0.25837 0.25945 0.26342 Eigenvalues --- 0.27548 0.29015 0.32243 0.33659 0.34328 Eigenvalues --- 0.34435 0.34828 0.34991 0.35238 0.35342 Eigenvalues --- 0.35369 0.35401 0.35450 0.35581 0.35792 Eigenvalues --- 0.35851 0.35951 0.36199 0.36982 0.40418 Eigenvalues --- 0.40735 0.40994 0.41366 0.42141 0.42493 Eigenvalues --- 0.43270 0.44462 0.44901 0.45642 0.45994 Eigenvalues --- 0.46499 0.46672 0.47120 0.47559 0.49131 Eigenvalues --- 0.49550 0.51420 0.51696 0.52454 0.52560 Eigenvalues --- 0.53655 0.54406 0.55424 0.56055 0.57246 Eigenvalues --- 0.60223 0.67109 1.26973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.48436312D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.92813786D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76747 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 0.00000 0.00000 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0.00938 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D29 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D30 1.14619 0.00000 0.00000 0.00000 0.00000 1.14619 D31 -0.96776 0.00000 0.00000 0.00000 0.00000 -0.96776 D32 -3.01125 0.00000 0.00000 0.00000 0.00000 -3.01125 D33 -3.04700 0.00000 0.00000 0.00000 0.00000 -3.04700 D34 1.12223 0.00000 0.00000 -0.00000 -0.00000 1.12223 D35 -0.92126 -0.00000 0.00000 0.00000 0.00000 -0.92126 D36 -0.95802 -0.00000 0.00000 -0.00000 -0.00000 -0.95802 D37 -3.07197 0.00000 0.00000 -0.00000 -0.00000 -3.07197 D38 1.16773 -0.00000 0.00000 0.00000 0.00000 1.16773 D39 -0.04576 -0.00000 0.00000 0.00000 0.00000 -0.04576 D40 -3.12752 -0.00000 0.00000 0.00000 0.00000 -3.12752 D41 1.99850 0.00000 0.00000 0.00000 0.00000 1.99850 D42 -1.08325 -0.00000 0.00000 0.00000 0.00000 -1.08325 D43 -2.17921 -0.00000 0.00000 0.00000 0.00000 -2.17921 D44 1.02222 -0.00000 0.00000 0.00000 0.00000 1.02222 D45 0.09492 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-0.00004 -0.00004 0.06751 D82 -3.07373 -0.00000 0.00000 -0.00004 -0.00004 -3.07376 D83 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00414 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.171535D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197594 5.351218 7.723076 2 9 0 -0.351448 7.412373 1.488960 3 9 0 2.969380 10.153668 4.811157 4 8 0 2.744511 5.923781 5.048026 5 1 0 1.798226 5.735780 4.992922 6 7 0 5.145898 6.096535 1.610928 7 7 0 4.904094 8.155177 2.515770 8 7 0 4.750342 7.200313 3.458158 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116464 9.160993 15.935327 11 6 0 5.139595 7.442900 1.429930 12 6 0 4.892689 5.983001 2.900736 13 6 0 4.428732 7.546264 4.818428 14 6 0 2.933035 7.315288 5.139483 15 6 0 2.023390 8.094932 4.132478 16 6 0 1.200374 7.391775 3.247527 17 6 0 0.433755 8.101265 2.335460 18 6 0 0.406876 9.497960 2.325297 19 6 0 1.252941 10.178771 3.177283 20 6 0 2.057611 9.486809 4.038907 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215822 7.116935 7.596727 23 6 0 1.756144 5.499254 9.344248 24 6 0 1.640009 6.842446 9.726897 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061376 6.429073 12.131469 27 6 0 0.705752 6.899092 13.385327 28 6 0 0.549583 8.275701 13.592400 29 6 0 0.753452 9.173308 12.535720 30 6 0 1.108344 8.692879 11.286405 31 6 0 0.182254 8.764379 14.884819 32 1 0 5.319716 7.913523 0.472835 33 1 0 4.804480 5.067722 3.467802 34 1 0 1.182471 6.309104 3.206041 35 1 0 -0.322606 9.997889 1.688772 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593535 4.616946 9.948378 38 1 0 1.182603 5.360133 11.993161 39 1 0 0.549707 6.207022 14.205470 40 1 0 0.632226 10.238561 12.699481 41 1 0 1.267665 9.378801 10.462053 42 1 0 4.684203 8.594224 4.960697 43 1 0 5.018566 6.927920 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439573 4.574099 0.966353 0.000000 6 N 6.826885 5.653947 5.607052 4.196445 4.772309 7 N 6.504104 5.406183 3.606367 4.006900 4.651471 8 N 5.303320 5.472748 3.704692 2.860170 3.635292 9 N 2.600210 7.603623 4.751535 4.200939 4.248524 10 N 9.343998 14.553708 11.586846 11.713157 11.624730 11 C 7.254942 5.491445 4.846730 4.597256 5.174351 12 C 5.560365 5.615798 4.974263 3.037932 3.743536 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018850 2.345450 3.633508 2.789473 2.479143 17 C 6.300817 1.344499 4.095220 4.176009 3.810434 18 C 7.038335 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881537 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392823 2.688777 22 C 1.770325 6.631966 4.189152 2.863390 2.976874 23 C 1.686710 8.355090 6.609420 4.428840 4.357954 24 C 2.559289 8.494370 6.074201 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353436 6.299853 26 C 4.678321 10.780814 8.432085 7.298180 7.209886 27 C 6.056615 11.954275 9.446304 8.638192 8.542790 28 C 6.761472 12.167599 9.300130 9.129927 9.053250 29 C 6.313117 11.240667 8.095697 8.401744 8.354757 30 C 5.005045 9.988024 6.893925 7.018712 6.987726 31 C 8.185464 13.474487 10.544044 10.554461 10.470597 32 H 8.299340 5.783231 5.418798 5.614546 6.129816 33 H 4.998358 5.999733 5.571269 2.733755 3.436546 34 H 4.727751 2.553131 4.533223 2.445680 1.975044 35 H 8.022206 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208854 3.374674 3.653033 37 H 2.419919 9.119163 7.677192 5.200578 5.084312 38 H 4.389067 10.812180 8.817694 7.140879 7.037290 39 H 6.743097 12.805256 10.473010 9.421049 9.308701 40 H 7.148503 11.603048 8.227706 9.034591 9.001424 41 H 4.958648 9.327635 5.952217 6.590139 6.592762 42 H 4.932651 6.229568 2.322681 3.301710 4.062094 43 H 3.922628 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523676 12 C 1.319322 2.206055 1.346414 6.798544 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387382 2.478443 3.777675 11.369095 15 C 4.483511 3.303912 2.948105 4.632349 12.042537 16 C 4.463549 3.851727 3.561362 5.553270 12.878061 17 C 5.171865 4.474299 4.550285 6.586838 13.652185 18 C 5.876933 4.697267 5.042643 6.827025 13.624256 19 C 5.854335 4.226518 4.602382 6.121895 12.871629 20 C 5.189081 3.492228 3.579963 5.031797 12.097833 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853710 1.340050 8.896628 23 C 8.464716 7.974436 6.819449 2.304577 7.768996 24 C 8.872237 8.023582 7.007092 1.339337 6.856053 25 C 10.294595 9.331485 8.370365 2.436388 5.385378 26 C 11.290513 10.497980 9.456723 3.715768 4.829081 27 C 12.609340 11.719688 10.723718 4.856651 3.506385 28 C 13.016550 11.902438 11.022963 5.057337 2.591653 29 C 12.170094 10.893292 10.112862 4.213147 3.509165 30 C 10.800820 9.571880 8.762041 2.828602 4.830296 31 C 14.420518 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437667 33 H 2.150118 3.232440 2.133300 6.588495 14.014625 34 H 4.277654 4.211287 3.686125 5.762596 13.109356 35 H 6.717974 5.603384 6.057389 7.740377 14.272604 36 H 6.272697 4.752950 4.177879 2.555496 9.723018 37 H 9.182676 8.872572 7.665649 3.341613 7.708179 38 H 11.137359 10.558537 9.431930 4.075384 5.628035 39 H 13.407448 12.625572 11.581739 5.820454 3.487425 40 H 12.668292 11.238207 10.563706 4.851490 3.491761 41 H 10.205704 8.824074 8.119693 2.464676 5.649777 42 H 4.203875 2.493749 2.050606 4.786081 11.992086 43 H 3.978747 3.228537 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769658 2.560710 1.565043 0.000000 16 C 4.338633 3.967128 3.593590 2.566605 1.398186 17 C 4.837185 4.968770 4.736349 3.837540 2.399219 18 C 5.236753 5.727878 5.118607 4.366369 2.801340 19 C 5.064022 5.561361 4.439493 3.856486 2.418341 20 C 4.525810 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523020 3.577742 2.567447 3.604792 23 C 8.823941 7.182672 5.640569 4.728964 5.828509 24 C 9.024816 7.610194 5.689060 4.789558 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019672 26 C 11.497071 10.004218 8.128208 7.292212 8.227054 27 C 12.762687 11.326796 9.363288 8.551488 9.422389 28 C 13.026413 11.765659 9.620939 8.834877 9.575746 29 C 12.065286 10.961033 8.701238 7.931402 8.566803 30 C 10.722105 9.590837 7.360328 6.558347 7.236956 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275579 4.928658 33 H 3.147490 1.080315 2.847551 3.368734 4.164163 34 H 4.483179 3.737014 3.829956 2.795546 2.180507 35 H 6.035778 6.692346 6.195194 5.450042 3.885440 36 H 5.947797 5.249886 2.898852 2.193792 2.665980 37 H 9.650103 7.900619 6.552528 5.674573 6.790129 38 H 11.470725 9.839964 8.172717 7.338906 8.365189 39 H 13.631173 12.112336 10.244850 9.439313 10.353797 40 H 12.455314 11.501162 9.152754 8.425723 8.940023 41 H 10.015928 9.046866 6.723172 5.946537 6.502535 42 H 3.741556 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768328 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474618 5.641418 6.060490 5.462002 4.277781 23 C 6.407849 7.592252 8.189985 7.757742 6.643652 24 C 6.517459 7.594276 7.959652 7.360593 6.286515 25 C 7.820762 8.806670 9.051003 8.393172 7.398448 26 C 8.937032 9.957506 10.295992 9.709499 8.708145 27 C 10.161809 11.118398 11.365197 10.735915 9.791801 28 C 10.402945 11.258888 11.334104 10.610894 9.747316 29 C 9.468058 10.261422 10.221460 9.425539 8.602031 30 C 8.144010 8.995805 9.024504 8.245402 7.352391 31 C 11.762107 12.569383 12.582933 11.841169 11.030533 32 H 4.994008 5.232326 5.484346 5.383684 5.082660 33 H 4.294103 5.439469 6.345963 6.230622 5.234480 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891404 2.682007 37 H 7.263308 8.452342 9.129283 8.769129 7.671556 38 H 8.978529 10.067064 10.544712 10.047085 9.003624 39 H 11.040992 12.020763 12.328390 11.742668 10.788409 40 H 9.887690 10.583967 10.403027 9.542595 8.809221 41 H 7.483461 8.268557 8.183029 7.328578 6.472441 42 H 4.064222 5.020079 5.104665 4.179105 2.923251 43 H 4.457163 5.692980 6.160357 5.490160 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470383 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596907 7.811437 9.860513 10.016243 11.359711 33 H 4.653270 5.286628 6.634093 7.234624 8.680106 34 H 3.870444 4.582415 6.217922 6.558609 7.926464 35 H 6.000600 7.046094 9.119498 8.855514 9.882820 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845877 2.713861 2.746347 2.166696 39 H 8.158390 6.875999 5.058448 4.652971 3.404579 40 H 6.950936 6.187925 5.914541 4.624443 3.405366 41 H 4.472438 3.771623 4.066815 2.666870 2.148453 42 H 2.698382 3.901786 6.112928 5.920515 7.114298 43 H 2.777342 3.505477 5.240666 5.412083 6.726026 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500432 13.749552 13.964539 12.959592 11.630837 33 H 9.535367 10.886265 11.441274 10.746804 9.377299 34 H 8.927055 10.207507 10.589831 9.768860 8.424973 35 H 11.122130 12.143700 12.059147 10.931336 9.791079 36 H 6.254359 7.325167 7.312270 6.219058 4.920520 37 H 2.886674 4.220067 5.268323 5.306648 4.317286 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320620 9.469737 9.576160 8.553777 7.267124 43 H 7.738719 8.987957 9.342332 8.528640 7.203485 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859958 4.163398 0.000000 34 H 11.975920 5.211657 3.837772 0.000000 35 H 13.263185 6.136684 7.332019 4.263156 0.000000 36 H 8.629113 6.780610 5.430799 4.509918 5.818789 37 H 6.600104 10.702231 7.246462 6.963582 10.042272 38 H 4.577256 12.504136 9.267429 8.838214 11.399775 39 H 2.671444 14.637295 11.605972 11.018087 13.107224 40 H 2.674208 13.299219 11.374056 10.289256 11.054652 41 H 4.595268 10.878909 8.945055 7.879087 8.937712 42 H 10.898839 4.583464 3.831373 4.534613 6.143608 43 H 10.716429 5.131479 2.763154 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611117 2.214121 0.000000 39 H 8.327166 4.662698 2.451956 0.000000 40 H 6.541636 6.332080 4.959925 4.304430 0.000000 41 H 4.109032 4.800554 4.301304 4.958711 2.479728 42 H 2.672822 7.088577 8.495651 10.404740 8.888821 43 H 3.319245 6.071379 7.703041 9.812227 9.057390 41 42 43 41 H 0.000000 42 H 6.523283 0.000000 43 H 6.685839 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278653072 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.89D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1711 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3340 2671. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000886 0.000000139 0.000000281 2 9 -0.000001274 -0.000001446 0.000000626 3 9 -0.000001326 -0.000000060 -0.000000567 4 8 0.000000103 -0.000000038 0.000000058 5 1 0.000000050 -0.000000345 0.000000326 6 7 -0.000000780 0.000000241 -0.000000541 7 7 -0.000001262 0.000000273 -0.000000767 8 7 -0.000000683 0.000000320 -0.000000583 9 7 0.000000427 0.000000121 0.000000042 10 7 0.000001745 0.000000444 0.000000351 11 6 -0.000001333 0.000000238 -0.000000730 12 6 -0.000000554 0.000000338 -0.000000435 13 6 -0.000000510 0.000000406 -0.000000510 14 6 -0.000000379 0.000000014 -0.000000145 15 6 -0.000000771 -0.000000429 0.000000035 16 6 -0.000000875 -0.000000750 0.000000217 17 6 -0.000001287 -0.000001112 0.000000372 18 6 -0.000001682 -0.000001162 0.000000160 19 6 -0.000001698 -0.000000711 -0.000000082 20 6 -0.000001239 -0.000000334 -0.000000158 21 6 -0.000000191 0.000000051 -0.000000158 22 6 0.000000313 0.000000127 0.000000045 23 6 0.000001218 0.000000191 0.000000348 24 6 0.000000895 0.000000209 0.000000271 25 6 0.000001113 0.000000265 0.000000240 26 6 0.000001641 0.000000342 0.000000395 27 6 0.000001809 0.000000414 0.000000443 28 6 0.000001445 0.000000340 0.000000272 29 6 0.000000880 0.000000262 0.000000167 30 6 0.000000735 0.000000191 0.000000106 31 6 0.000001569 0.000000419 0.000000374 32 1 -0.000001669 0.000000144 -0.000000828 33 1 -0.000000082 0.000000366 -0.000000330 34 1 -0.000000527 -0.000000778 0.000000399 35 1 -0.000002038 -0.000001401 0.000000298 36 1 -0.000000482 0.000000092 -0.000000272 37 1 0.000001647 0.000000205 0.000000524 38 1 0.000001937 0.000000332 0.000000511 39 1 0.000002212 0.000000427 0.000000581 40 1 0.000000606 0.000000265 0.000000042 41 1 0.000000320 0.000000179 -0.000000017 42 1 -0.000000772 0.000000532 -0.000000745 43 1 -0.000000137 0.000000679 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 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 0.000000017 Search for a local minimum. Step number 100 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 100 DE= -3.14D-11 DEPred=-2.17D-12 R= 1.44D+01 Trust test= 1.44D+01 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00278 0.00429 0.00436 0.00653 Eigenvalues --- 0.01153 0.01519 0.01566 0.01690 0.01799 Eigenvalues --- 0.01831 0.01838 0.01945 0.02057 0.02073 Eigenvalues --- 0.02076 0.02111 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02195 0.02211 0.02219 0.02307 Eigenvalues --- 0.02397 0.02460 0.02491 0.02517 0.02540 Eigenvalues --- 0.02680 0.04009 0.04317 0.04763 0.05168 Eigenvalues --- 0.05520 0.06370 0.06579 0.07065 0.07326 Eigenvalues --- 0.07681 0.08394 0.09371 0.11963 0.12709 Eigenvalues --- 0.15225 0.15715 0.15817 0.15956 0.15961 Eigenvalues --- 0.15996 0.16007 0.16008 0.16041 0.16147 Eigenvalues --- 0.16242 0.16534 0.18830 0.21058 0.22036 Eigenvalues --- 0.22579 0.22954 0.23039 0.23662 0.23731 Eigenvalues --- 0.23843 0.24301 0.24759 0.24821 0.24971 Eigenvalues --- 0.25060 0.25278 0.25836 0.25942 0.26335 Eigenvalues --- 0.27557 0.29023 0.32203 0.33650 0.34342 Eigenvalues --- 0.34422 0.34841 0.34990 0.35241 0.35344 Eigenvalues --- 0.35370 0.35403 0.35451 0.35583 0.35811 Eigenvalues --- 0.35853 0.35953 0.36259 0.37018 0.40459 Eigenvalues --- 0.40742 0.41077 0.41389 0.42153 0.42493 Eigenvalues --- 0.43268 0.44459 0.44954 0.45638 0.46039 Eigenvalues --- 0.46533 0.46672 0.47123 0.47534 0.49160 Eigenvalues --- 0.49552 0.51415 0.51752 0.52452 0.52657 Eigenvalues --- 0.53662 0.54350 0.55449 0.55969 0.57183 Eigenvalues --- 0.60212 0.67100 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-5.28098834D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.38054246D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 -0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00001 -0.00001 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 -0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 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D82 -3.07376 0.00000 0.00000 0.00007 0.00007 -3.07369 D83 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00001 0.00001 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00001 -0.00001 3.13580 D94 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.888211D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197568 5.351220 7.723071 2 9 0 -0.351433 7.412407 1.488936 3 9 0 2.969394 10.153668 4.811161 4 8 0 2.744487 5.923783 5.048023 5 1 0 1.798200 5.735790 4.992916 6 7 0 5.145895 6.096517 1.610937 7 7 0 4.904102 8.155160 2.515780 8 7 0 4.750338 7.200297 3.458166 9 7 0 1.890974 7.721233 8.747830 10 7 0 -0.116449 9.160984 15.935336 11 6 0 5.139603 7.442882 1.429940 12 6 0 4.892679 5.982984 2.900744 13 6 0 4.428724 7.546249 4.818435 14 6 0 2.933024 7.315287 5.139482 15 6 0 2.023391 8.094941 4.132472 16 6 0 1.200376 7.391792 3.247515 17 6 0 0.433769 8.101291 2.335443 18 6 0 0.406903 9.497985 2.325282 19 6 0 1.252967 10.178788 3.177275 20 6 0 2.057625 9.486817 4.038905 21 6 0 2.582343 7.838043 6.474527 22 6 0 2.215807 7.116937 7.596724 23 6 0 1.756125 5.499256 9.344245 24 6 0 1.640001 6.842448 9.726896 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061454 6.429077 12.131488 27 6 0 0.705834 6.899094 13.385348 28 6 0 0.549590 8.275696 13.592406 29 6 0 0.753381 9.173301 12.535707 30 6 0 1.108270 8.692874 11.286391 31 6 0 0.182265 8.764373 14.884826 32 1 0 5.319732 7.913504 0.472846 33 1 0 4.804459 5.067705 3.467809 34 1 0 1.182465 6.309122 3.206026 35 1 0 -0.322571 9.997922 1.688752 36 1 0 2.599805 8.915537 6.602659 37 1 0 1.593507 4.616949 9.948373 38 1 0 1.182745 5.360143 11.993193 39 1 0 0.549852 6.207027 14.205506 40 1 0 0.632097 10.238548 12.699455 41 1 0 1.267531 9.378793 10.462025 42 1 0 4.684205 8.594206 4.960707 43 1 0 5.018549 6.927899 5.499768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043461 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789773 4.946496 4.242477 0.000000 5 H 2.785882 4.439576 4.574098 0.966353 0.000000 6 N 6.826880 5.653943 5.607055 4.196446 4.772313 7 N 6.504099 5.406176 3.606370 4.006899 4.651471 8 N 5.303314 5.472744 3.704694 2.860170 3.635294 9 N 2.600210 7.603637 4.751535 4.200938 4.248525 10 N 9.343997 14.553735 11.586851 11.713156 11.624732 11 C 7.254937 5.491438 4.846733 4.597256 5.174353 12 C 5.560359 5.615796 4.974266 3.037933 3.743540 13 C 4.270027 5.826953 2.988030 2.349843 3.198103 14 C 3.327670 4.911575 2.857538 1.407194 1.950415 15 C 4.522250 3.618553 2.365142 2.464171 2.521243 16 C 5.018858 2.345450 3.633507 2.789473 2.479145 17 C 6.300827 1.344499 4.095220 4.176008 3.810436 18 C 7.038343 2.371536 3.629860 5.064834 4.817270 19 C 6.697906 3.616276 2.369882 4.881536 4.830534 20 C 5.540383 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800373 2.877276 2.392822 2.688776 22 C 1.770326 6.631976 4.189151 2.863390 2.976874 23 C 1.686710 8.355108 6.609419 4.428839 4.357957 24 C 2.559288 8.494389 6.074201 4.894456 4.864184 25 C 3.990159 9.714696 7.077528 6.353435 6.299856 26 C 4.678320 10.780867 8.432081 7.298179 7.209900 27 C 6.056613 11.954327 9.446303 8.638191 8.542802 28 C 6.761470 12.167625 9.300133 9.129926 9.053252 29 C 6.313116 11.240663 8.095705 8.401743 8.354748 30 C 5.005044 9.988015 6.893932 7.018711 6.987716 31 C 8.185462 13.474513 10.544048 10.554461 10.470599 32 H 8.299336 5.783222 5.418801 5.614546 6.129817 33 H 4.998352 5.999732 5.571272 2.733757 3.436551 34 H 4.727759 2.553131 4.533223 2.445680 1.975048 35 H 8.022216 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092567 2.208852 3.374674 3.653031 37 H 2.419920 9.119181 7.677192 5.200578 5.084316 38 H 4.389064 10.812257 8.817686 7.140877 7.037313 39 H 6.743095 12.805327 10.473007 9.421049 9.308719 40 H 7.148502 11.603023 8.227718 9.034590 9.001410 41 H 4.958647 9.327596 5.952229 6.590138 6.592741 42 H 4.932645 6.229566 2.322683 3.301710 4.062094 43 H 3.922618 6.719987 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010584 6.935826 6.035551 0.000000 10 N 15.565078 14.363221 13.535498 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011402 15.523674 12 C 1.319322 2.206055 1.346414 6.798540 14.321021 13 C 3.592228 2.428781 1.439948 4.680912 12.118229 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303909 2.948104 4.632355 12.042548 16 C 4.463547 3.851721 3.561359 5.553280 12.878078 17 C 5.171862 4.474293 4.550282 6.586850 13.652208 18 C 5.876932 4.697262 5.042641 6.827037 13.624281 19 C 5.854336 4.226516 4.602382 6.121904 12.871649 20 C 5.189083 3.492228 3.579964 5.031802 12.097845 21 C 5.767081 4.600306 3.769000 2.378978 9.926759 22 C 6.742130 5.841304 4.853706 1.340050 8.896628 23 C 8.464710 7.974430 6.819442 2.304578 7.768994 24 C 8.872232 8.023576 7.007085 1.339337 6.856052 25 C 10.294590 9.331480 8.370359 2.436389 5.385378 26 C 11.290494 10.497960 9.456700 3.715766 4.829081 27 C 12.609323 11.719671 10.723698 4.856650 3.506385 28 C 13.016545 11.902435 11.022958 5.057337 2.591653 29 C 12.170102 10.893302 10.112871 4.213150 3.509164 30 C 10.800828 9.571891 8.762052 2.828605 4.830296 31 C 14.420514 13.253686 12.404926 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959280 16.437666 33 H 2.150117 3.232440 2.133300 6.588492 14.014617 34 H 4.277650 4.211280 3.686121 5.762606 13.109372 35 H 6.717972 5.603379 6.057387 7.740392 14.272635 36 H 6.272698 4.752951 4.177880 2.555496 9.723021 37 H 9.182670 8.872566 7.665642 3.341612 7.708173 38 H 11.137327 10.558503 9.431892 4.075380 5.628036 39 H 13.407423 12.625547 11.581710 5.820452 3.487425 40 H 12.668308 11.238229 10.563727 4.851494 3.491760 41 H 10.205724 8.824100 8.119719 2.464681 5.649777 42 H 4.203875 2.493749 2.050607 4.786075 11.992081 43 H 3.978746 3.228538 2.077084 4.578319 11.842971 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769659 2.560709 1.565043 0.000000 16 C 4.338628 3.967126 3.593589 2.566605 1.398186 17 C 4.837180 4.968769 4.736347 3.837539 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064020 5.561362 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832572 5.523017 3.577737 2.567447 3.604796 23 C 8.823935 7.182665 5.640561 4.728963 5.828515 24 C 9.024811 7.610187 5.689052 4.789557 5.745721 25 C 10.388013 9.035292 7.007977 6.158270 7.019680 26 C 11.497053 10.004196 8.128182 7.292208 8.227070 27 C 12.762672 11.326776 9.363265 8.551486 9.422405 28 C 13.026410 11.765653 9.620932 8.834878 9.575756 29 C 12.065295 10.961041 8.701249 7.931406 8.566804 30 C 10.722115 9.590846 7.360341 6.558351 7.236955 31 C 14.399843 13.173547 10.993110 10.229284 10.929364 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483172 3.737011 3.829954 2.795546 2.180507 35 H 6.035773 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665981 37 H 9.650098 7.900612 6.552521 5.674572 6.790135 38 H 11.470695 9.839928 8.172674 7.338898 8.365210 39 H 13.631149 12.112307 10.244817 9.439308 10.353818 40 H 12.455333 11.501179 9.152778 8.425730 8.940020 41 H 10.015949 9.046888 6.723204 5.946544 6.502525 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670941 4.970331 4.256548 2.987649 22 C 4.474625 5.641427 6.060498 5.462007 4.277784 23 C 6.407861 7.592267 8.189999 7.757751 6.643658 24 C 6.517472 7.594291 7.959667 7.360604 6.286521 25 C 7.820777 8.806688 9.051022 8.393186 7.398456 26 C 8.937064 9.957549 10.296034 9.709528 8.708160 27 C 10.161840 11.118440 11.365240 10.735945 9.791816 28 C 10.402960 11.258909 11.334127 10.610911 9.747326 29 C 9.468057 10.261420 10.221460 9.425542 8.602034 30 C 8.144006 8.995798 9.024499 8.245401 7.352393 31 C 11.762123 12.569405 12.582957 11.841187 11.030545 32 H 4.994003 5.232319 5.484341 5.383682 5.082660 33 H 4.294103 5.439469 6.345963 6.230624 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263320 8.452357 9.129297 8.769138 7.671561 38 H 8.978575 10.067125 10.544770 10.047123 9.003642 39 H 11.041034 12.020820 12.328446 11.742705 10.788429 40 H 9.887677 10.583948 10.403010 9.542587 8.809221 41 H 7.483438 8.268525 8.182999 7.328559 6.472433 42 H 4.064221 5.020078 5.104664 4.179105 2.923251 43 H 4.457161 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024906 4.729669 3.019248 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470387 5.546248 4.968856 3.756113 2.421037 30 C 5.104670 4.162194 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620880 5.694122 4.223440 32 H 6.596907 7.811435 9.860508 10.016238 11.359707 33 H 4.653271 5.286626 6.634085 7.234617 8.680098 34 H 3.870447 4.582422 6.217934 6.558622 7.926478 35 H 6.000604 7.046103 9.119515 8.855533 9.882842 36 H 1.085226 2.090594 4.460837 3.870372 4.926530 37 H 4.839509 3.488187 1.081611 2.236976 2.941647 38 H 6.209230 4.845873 2.713861 2.746346 2.166696 39 H 8.158386 6.875997 5.058447 4.652970 3.404579 40 H 6.950943 6.187929 5.914538 4.624443 3.405366 41 H 4.472446 3.771627 4.066812 2.666870 2.148453 42 H 2.698381 3.901782 6.112919 5.920507 7.114289 43 H 2.777340 3.505470 5.240652 5.412070 6.726013 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500416 13.749538 13.964537 12.959601 11.630846 33 H 9.535343 10.886244 11.441266 10.746810 9.377307 34 H 8.927088 10.207539 10.589845 9.768857 8.424967 35 H 11.122181 12.143752 12.059175 10.931336 9.791073 36 H 6.254355 7.325165 7.312273 6.219066 4.920528 37 H 2.886673 4.220065 5.268317 5.306642 4.317280 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320590 9.469711 9.576154 8.553792 7.267140 43 H 7.738678 8.987921 9.342320 8.528653 7.203501 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859950 4.163398 0.000000 34 H 11.975935 5.211650 3.837771 0.000000 35 H 13.263215 6.136677 7.332020 4.263156 0.000000 36 H 8.629116 6.780611 5.430800 4.509919 5.818790 37 H 6.600098 10.702227 7.246455 6.963595 10.042289 38 H 4.577257 12.504108 9.267390 8.838261 11.399845 39 H 2.671444 14.637274 11.605941 11.018130 13.107293 40 H 2.674208 13.299238 11.374072 10.289242 11.054631 41 H 4.595268 10.878929 8.945077 7.879063 8.937676 42 H 10.898833 4.583464 3.831372 4.534611 6.143607 43 H 10.716417 5.131479 2.763153 4.512170 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611108 2.214125 0.000000 39 H 8.327161 4.662697 2.451957 0.000000 40 H 6.541648 6.332072 4.959926 4.304430 0.000000 41 H 4.109047 4.800548 4.301304 4.958711 2.479728 42 H 2.672823 7.088569 8.495602 10.404702 8.888851 43 H 3.319246 6.071367 7.702975 9.812176 9.057420 41 42 43 41 H 0.000000 42 H 6.523323 0.000000 43 H 6.685881 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168474 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277002614 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000062 0.000036 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2302 2124. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3340 2671. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000869 0.000000126 0.000000291 2 9 -0.000001282 -0.000001457 0.000000625 3 9 -0.000001321 -0.000000039 -0.000000532 4 8 0.000000069 -0.000000022 0.000000038 5 1 0.000000072 -0.000000358 0.000000325 6 7 -0.000000918 0.000000245 -0.000000606 7 7 -0.000001223 0.000000265 -0.000000737 8 7 -0.000000766 0.000000343 -0.000000613 9 7 0.000000403 0.000000166 0.000000025 10 7 0.000001734 0.000000443 0.000000349 11 6 -0.000001266 0.000000199 -0.000000697 12 6 -0.000000408 0.000000359 -0.000000422 13 6 -0.000000557 0.000000425 -0.000000545 14 6 -0.000000342 0.000000010 -0.000000157 15 6 -0.000000836 -0.000000426 -0.000000002 16 6 -0.000000816 -0.000000739 0.000000272 17 6 -0.000001250 -0.000001047 0.000000362 18 6 -0.000001683 -0.000001103 0.000000222 19 6 -0.000001745 -0.000000808 -0.000000135 20 6 -0.000001244 -0.000000361 -0.000000209 21 6 -0.000000173 0.000000092 -0.000000214 22 6 0.000000294 0.000000060 0.000000116 23 6 0.000001268 0.000000187 0.000000328 24 6 0.000000908 0.000000177 0.000000286 25 6 0.000001096 0.000000276 0.000000234 26 6 0.000001629 0.000000329 0.000000385 27 6 0.000001776 0.000000371 0.000000454 28 6 0.000001435 0.000000331 0.000000289 29 6 0.000000909 0.000000301 0.000000156 30 6 0.000000761 0.000000188 0.000000092 31 6 0.000001587 0.000000428 0.000000397 32 1 -0.000001679 0.000000142 -0.000000817 33 1 -0.000000079 0.000000360 -0.000000318 34 1 -0.000000531 -0.000000770 0.000000409 35 1 -0.000002009 -0.000001425 0.000000320 36 1 -0.000000479 0.000000110 -0.000000263 37 1 0.000001646 0.000000198 0.000000505 38 1 0.000001901 0.000000343 0.000000533 39 1 0.000002200 0.000000430 0.000000573 40 1 0.000000620 0.000000271 0.000000048 41 1 0.000000335 0.000000182 -0.000000002 42 1 -0.000000770 0.000000520 -0.000000751 43 1 -0.000000135 0.000000679 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002200 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000021 Search for a local minimum. Step number 101 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 101 DE= 1.77D-11 DEPred=-7.89D-12 R=-2.25D+00 Trust test=-2.25D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 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 --- 0.00085 0.00283 0.00408 0.00437 0.00644 Eigenvalues --- 0.01154 0.01519 0.01565 0.01690 0.01799 Eigenvalues --- 0.01810 0.01838 0.01931 0.02055 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02196 0.02211 0.02218 0.02306 Eigenvalues --- 0.02401 0.02468 0.02498 0.02526 0.02538 Eigenvalues --- 0.02667 0.04001 0.04310 0.04762 0.05169 Eigenvalues --- 0.05521 0.06372 0.06573 0.07104 0.07323 Eigenvalues --- 0.07683 0.08397 0.09355 0.11961 0.12722 Eigenvalues --- 0.15263 0.15708 0.15818 0.15952 0.15959 Eigenvalues --- 0.15998 0.16007 0.16009 0.16037 0.16136 Eigenvalues --- 0.16238 0.16527 0.18856 0.20998 0.22038 Eigenvalues --- 0.22580 0.22975 0.23038 0.23648 0.23706 Eigenvalues --- 0.23841 0.24296 0.24771 0.24796 0.24953 Eigenvalues --- 0.25053 0.25285 0.25839 0.25943 0.26344 Eigenvalues --- 0.27539 0.29009 0.32204 0.33630 0.34315 Eigenvalues --- 0.34412 0.34831 0.34991 0.35237 0.35343 Eigenvalues --- 0.35369 0.35403 0.35450 0.35583 0.35789 Eigenvalues --- 0.35849 0.35947 0.36169 0.36996 0.40455 Eigenvalues --- 0.40740 0.41039 0.41364 0.42155 0.42494 Eigenvalues --- 0.43263 0.44462 0.44879 0.45644 0.45969 Eigenvalues --- 0.46513 0.46673 0.47127 0.47550 0.49132 Eigenvalues --- 0.49561 0.51391 0.51714 0.52461 0.52573 Eigenvalues --- 0.53636 0.54438 0.55451 0.56030 0.57231 Eigenvalues --- 0.60198 0.67004 1.26973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-8.74075112D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.45850035D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 -0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09584 A42 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 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2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00001 0.00001 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 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D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D29 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 -0.00000 -0.00000 1.14619 D31 -0.96776 0.00000 0.00000 -0.00000 -0.00000 -0.96776 D32 -3.01125 0.00000 0.00000 0.00000 0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 -0.00000 -0.00000 -3.04700 D34 1.12223 0.00000 0.00000 -0.00000 -0.00000 1.12223 D35 -0.92126 0.00000 0.00000 0.00000 0.00000 -0.92126 D36 -0.95802 -0.00000 0.00000 -0.00000 -0.00000 -0.95802 D37 -3.07197 0.00000 0.00000 -0.00000 -0.00000 -3.07197 D38 1.16773 0.00000 0.00000 0.00000 0.00000 1.16773 D39 -0.04576 -0.00000 0.00000 0.00000 0.00000 -0.04576 D40 -3.12752 -0.00000 0.00000 0.00000 0.00000 -3.12752 D41 1.99850 -0.00000 0.00000 0.00000 0.00000 1.99850 D42 -1.08325 -0.00000 0.00000 0.00000 0.00000 -1.08325 D43 -2.17921 0.00000 0.00000 0.00000 0.00000 -2.17921 D44 1.02222 -0.00000 0.00000 0.00000 0.00000 1.02222 D45 0.09492 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0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00001 0.00001 -3.11467 D73 -3.06895 -0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00001 -0.00001 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00001 -0.00001 0.00250 D79 -3.08499 -0.00000 0.00000 -0.00007 -0.00007 -3.08507 D80 0.05692 -0.00000 0.00000 -0.00007 -0.00007 0.05684 D81 0.06758 -0.00000 0.00000 -0.00008 -0.00008 0.06751 D82 -3.07369 -0.00000 0.00000 -0.00008 -0.00008 -3.07377 D83 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00001 -0.00001 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00001 -0.00001 -3.13414 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00001 0.00001 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00414 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 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=-1.105757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197596 5.351219 7.723077 2 9 0 -0.351448 7.412370 1.488960 3 9 0 2.969377 10.153669 4.811157 4 8 0 2.744513 5.923782 5.048027 5 1 0 1.798227 5.735779 4.992922 6 7 0 5.145897 6.096536 1.610928 7 7 0 4.904095 8.155179 2.515770 8 7 0 4.750342 7.200314 3.458158 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116465 9.160993 15.935327 11 6 0 5.139595 7.442901 1.429930 12 6 0 4.892688 5.983002 2.900736 13 6 0 4.428731 7.546266 4.818428 14 6 0 2.933035 7.315288 5.139483 15 6 0 2.023389 8.094932 4.132478 16 6 0 1.200374 7.391773 3.247527 17 6 0 0.433755 8.101263 2.335459 18 6 0 0.406876 9.497957 2.325295 19 6 0 1.252939 10.178770 3.177281 20 6 0 2.057609 9.486809 4.038907 21 6 0 2.582354 7.838043 6.474529 22 6 0 2.215823 7.116935 7.596727 23 6 0 1.756147 5.499254 9.344249 24 6 0 1.640010 6.842446 9.726897 25 6 0 1.265422 7.317471 11.067666 26 6 0 1.061370 6.429073 12.131468 27 6 0 0.705746 6.899091 13.385325 28 6 0 0.549583 8.275700 13.592401 29 6 0 0.753459 9.173309 12.535721 30 6 0 1.108350 8.692879 11.286407 31 6 0 0.182253 8.764379 14.884819 32 1 0 5.319716 7.913524 0.472835 33 1 0 4.804478 5.067723 3.467802 34 1 0 1.182472 6.309103 3.206042 35 1 0 -0.322607 9.997886 1.688769 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593539 4.616946 9.948378 38 1 0 1.182592 5.360132 11.993158 39 1 0 0.549696 6.207021 14.205467 40 1 0 0.632237 10.238561 12.699483 41 1 0 1.267677 9.378802 10.462057 42 1 0 4.684201 8.594226 4.960696 43 1 0 5.018566 6.927924 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785880 4.439573 4.574099 0.966353 0.000000 6 N 6.826884 5.653945 5.607052 4.196444 4.772308 7 N 6.504104 5.406184 3.606369 4.006900 4.651472 8 N 5.303320 5.472747 3.704692 2.860170 3.635292 9 N 2.600210 7.603623 4.751535 4.200938 4.248524 10 N 9.343999 14.553708 11.586846 11.713156 11.624731 11 C 7.254942 5.491445 4.846731 4.597256 5.174351 12 C 5.560364 5.615796 4.974263 3.037931 3.743535 13 C 4.270033 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464172 2.521242 16 C 5.018850 2.345450 3.633508 2.789473 2.479142 17 C 6.300818 1.344499 4.095220 4.176009 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817269 19 C 6.697902 3.616276 2.369882 4.881537 4.830534 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877277 2.392823 2.688778 22 C 1.770325 6.631967 4.189152 2.863390 2.976874 23 C 1.686710 8.355091 6.609420 4.428839 4.357954 24 C 2.559289 8.494371 6.074201 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353435 6.299853 26 C 4.678321 10.780812 8.432085 7.298179 7.209885 27 C 6.056615 11.954273 9.446305 8.638191 8.542789 28 C 6.761472 12.167600 9.300130 9.129927 9.053251 29 C 6.313118 11.240670 8.095696 8.401743 8.354758 30 C 5.005045 9.988027 6.893925 7.018712 6.987727 31 C 8.185464 13.474487 10.544044 10.554461 10.470598 32 H 8.299341 5.783231 5.418799 5.614546 6.129816 33 H 4.998356 5.999729 5.571269 2.733753 3.436544 34 H 4.727751 2.553131 4.533223 2.445680 1.975043 35 H 8.022207 2.593386 4.539904 6.106567 5.794904 36 H 3.757855 6.092566 2.208854 3.374674 3.653033 37 H 2.419919 9.119163 7.677192 5.200577 5.084312 38 H 4.389067 10.812176 8.817695 7.140879 7.037288 39 H 6.743097 12.805253 10.473011 9.421049 9.308700 40 H 7.148503 11.603053 8.227705 9.034590 9.001426 41 H 4.958648 9.327641 5.952216 6.590139 6.592764 42 H 4.932651 6.229567 2.322681 3.301710 4.062093 43 H 3.922628 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321026 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387383 2.478443 3.777675 11.369095 15 C 4.483510 3.303913 2.948104 4.632349 12.042537 16 C 4.463547 3.851728 3.561361 5.553271 12.878061 17 C 5.171863 4.474300 4.550284 6.586838 13.652186 18 C 5.876931 4.697267 5.042642 6.827026 13.624258 19 C 5.854333 4.226518 4.602381 6.121896 12.871631 20 C 5.189080 3.492229 3.579963 5.031798 12.097833 21 C 5.767081 4.600308 3.769001 2.378978 9.926757 22 C 6.742132 5.841308 4.853709 1.340050 8.896628 23 C 8.464716 7.974436 6.819449 2.304577 7.768997 24 C 8.872237 8.023582 7.007091 1.339337 6.856053 25 C 10.294595 9.331485 8.370365 2.436388 5.385379 26 C 11.290514 10.497981 9.456724 3.715768 4.829081 27 C 12.609341 11.719689 10.723719 4.856651 3.506385 28 C 13.016549 11.902438 11.022963 5.057336 2.591653 29 C 12.170093 10.893291 10.112860 4.213147 3.509165 30 C 10.800819 9.571879 8.762040 2.828601 4.830296 31 C 14.420518 13.253689 12.404931 6.455272 1.161939 32 H 2.151026 2.098744 3.121699 8.959283 16.437668 33 H 2.150117 3.232440 2.133300 6.588494 14.014625 34 H 4.277653 4.211288 3.686125 5.762596 13.109356 35 H 6.717970 5.603384 6.057388 7.740380 14.272606 36 H 6.272696 4.752951 4.177879 2.555496 9.723017 37 H 9.182675 8.872572 7.665648 3.341613 7.708179 38 H 11.137360 10.558540 9.431933 4.075385 5.628035 39 H 13.407449 12.625574 11.581741 5.820454 3.487425 40 H 12.668290 11.238206 10.563704 4.851490 3.491761 41 H 10.205702 8.824073 8.119690 2.464675 5.649777 42 H 4.203875 2.493748 2.050606 4.786081 11.992087 43 H 3.978747 3.228536 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318099 3.259941 1.547105 0.000000 15 C 4.176080 3.769657 2.560710 1.565043 0.000000 16 C 4.338633 3.967126 3.593590 2.566605 1.398186 17 C 4.837185 4.968768 4.736348 3.837540 2.399219 18 C 5.236752 5.727876 5.118607 4.366370 2.801340 19 C 5.064021 5.561359 4.439492 3.856486 2.418341 20 C 4.525810 4.648630 3.161579 2.587111 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523019 3.577742 2.567447 3.604793 23 C 8.823940 7.182671 5.640569 4.728964 5.828509 24 C 9.024816 7.610193 5.689060 4.789557 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019672 26 C 11.497072 10.004218 8.128210 7.292212 8.227053 27 C 12.762689 11.326797 9.363290 8.551488 9.422389 28 C 13.026414 11.765659 9.620939 8.834877 9.575747 29 C 12.065285 10.961032 8.701237 7.931402 8.566803 30 C 10.722104 9.590836 7.360327 6.558346 7.236957 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275580 4.928658 33 H 3.147490 1.080315 2.847551 3.368733 4.164161 34 H 4.483179 3.737012 3.829956 2.795546 2.180507 35 H 6.035776 6.692343 6.195193 5.450043 3.885440 36 H 5.947798 5.249885 2.898852 2.193792 2.665981 37 H 9.650103 7.900618 6.552528 5.674572 6.790129 38 H 11.470727 9.839966 8.172721 7.338907 8.365188 39 H 13.631174 12.112337 10.244852 9.439313 10.353796 40 H 12.455313 11.501160 9.152752 8.425723 8.940024 41 H 10.015926 9.046863 6.723169 5.946536 6.502537 42 H 3.741556 3.332475 1.087991 2.175829 2.831106 43 H 4.104066 2.768328 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970329 4.256547 2.987649 22 C 4.474618 5.641419 6.060491 5.462003 4.277782 23 C 6.407849 7.592253 8.189986 7.757743 6.643653 24 C 6.517459 7.594276 7.959653 7.360595 6.286516 25 C 7.820762 8.806670 9.051004 8.393174 7.398449 26 C 8.937030 9.957505 10.295991 9.709500 8.708145 27 C 10.161808 11.118397 11.365197 10.735916 9.791801 28 C 10.402945 11.258889 11.334105 10.610895 9.747316 29 C 9.468059 10.261425 10.221464 9.425542 8.602032 30 C 8.144012 8.995808 9.024508 8.245405 7.352393 31 C 11.762107 12.569384 12.582934 11.841170 11.030534 32 H 4.994009 5.232326 5.484345 5.383683 5.082661 33 H 4.294100 5.439465 6.345959 6.230620 5.234478 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854260 4.841903 3.891406 2.682007 37 H 7.263308 8.452343 9.129285 8.769131 7.671557 38 H 8.978527 10.067061 10.544710 10.047085 9.003623 39 H 11.040990 12.020761 12.328388 11.742667 10.788409 40 H 9.887692 10.583971 10.403032 9.542599 8.809223 41 H 7.483465 8.268562 8.183035 7.328583 6.472443 42 H 4.064221 5.020078 5.104663 4.179104 2.923249 43 H 4.457163 5.692980 6.160356 5.490159 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222354 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216440 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793529 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596908 7.811437 9.860513 10.016243 11.359711 33 H 4.653269 5.286627 6.634092 7.234623 8.680105 34 H 3.870444 4.582415 6.217922 6.558609 7.926464 35 H 6.000602 7.046096 9.119500 8.855516 9.882822 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845878 2.713861 2.746348 2.166697 39 H 8.158390 6.876000 5.058448 4.652971 3.404579 40 H 6.950935 6.187925 5.914542 4.624443 3.405366 41 H 4.472437 3.771623 4.066815 2.666869 2.148453 42 H 2.698382 3.901786 6.112928 5.920516 7.114298 43 H 2.777341 3.505477 5.240666 5.412083 6.726026 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500433 13.749553 13.964539 12.959591 11.630836 33 H 9.535367 10.886266 11.441274 10.746802 9.377297 34 H 8.927054 10.207506 10.589830 9.768861 8.424974 35 H 11.122130 12.143701 12.059149 10.931341 9.791084 36 H 6.254360 7.325168 7.312270 6.219057 4.920520 37 H 2.886674 4.220068 5.268323 5.306649 4.317287 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320622 9.469739 9.576160 8.553776 7.267122 43 H 7.738722 8.987959 9.342332 8.528638 7.203482 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859957 4.163398 0.000000 34 H 11.975920 5.211658 3.837769 0.000000 35 H 13.263188 6.136683 7.332016 4.263156 0.000000 36 H 8.629112 6.780611 5.430798 4.509918 5.818790 37 H 6.600104 10.702231 7.246461 6.963582 10.042274 38 H 4.577256 12.504138 9.267430 8.838211 11.399773 39 H 2.671444 14.637296 11.605973 11.018085 13.107223 40 H 2.674208 13.299218 11.374054 10.289258 11.054659 41 H 4.595268 10.878907 8.945052 7.879090 8.937720 42 H 10.898839 4.583463 3.831373 4.534612 6.143606 43 H 10.716428 5.131478 2.763155 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611118 2.214120 0.000000 39 H 8.327167 4.662698 2.451956 0.000000 40 H 6.541635 6.332080 4.959925 4.304430 0.000000 41 H 4.109031 4.800555 4.301304 4.958711 2.479727 42 H 2.672822 7.088577 8.495655 10.404743 8.888818 43 H 3.319244 6.071379 7.703045 9.812230 9.057386 41 42 43 41 H 0.000000 42 H 6.523279 0.000000 43 H 6.685834 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278562114 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.77D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2122 404. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000886 0.000000159 0.000000316 2 9 -0.000001272 -0.000001448 0.000000610 3 9 -0.000001342 -0.000000096 -0.000000590 4 8 0.000000143 -0.000000040 0.000000050 5 1 0.000000021 -0.000000336 0.000000334 6 7 -0.000000722 0.000000241 -0.000000577 7 7 -0.000001277 0.000000247 -0.000000794 8 7 -0.000000635 0.000000303 -0.000000583 9 7 0.000000453 0.000000109 -0.000000008 10 7 0.000001759 0.000000437 0.000000338 11 6 -0.000001361 0.000000268 -0.000000729 12 6 -0.000000604 0.000000378 -0.000000404 13 6 -0.000000545 0.000000374 -0.000000467 14 6 -0.000000410 0.000000092 -0.000000169 15 6 -0.000000712 -0.000000535 0.000000111 16 6 -0.000000890 -0.000000699 0.000000185 17 6 -0.000001282 -0.000001087 0.000000384 18 6 -0.000001657 -0.000001213 0.000000143 19 6 -0.000001732 -0.000000689 -0.000000092 20 6 -0.000001209 -0.000000291 -0.000000113 21 6 -0.000000193 0.000000021 -0.000000224 22 6 0.000000304 0.000000162 0.000000081 23 6 0.000001205 0.000000195 0.000000304 24 6 0.000000862 0.000000191 0.000000352 25 6 0.000001123 0.000000289 0.000000229 26 6 0.000001655 0.000000350 0.000000364 27 6 0.000001809 0.000000480 0.000000468 28 6 0.000001462 0.000000308 0.000000239 29 6 0.000000860 0.000000252 0.000000213 30 6 0.000000741 0.000000139 0.000000079 31 6 0.000001545 0.000000432 0.000000397 32 1 -0.000001663 0.000000138 -0.000000842 33 1 -0.000000089 0.000000360 -0.000000318 34 1 -0.000000542 -0.000000781 0.000000407 35 1 -0.000002059 -0.000001403 0.000000306 36 1 -0.000000487 0.000000100 -0.000000268 37 1 0.000001649 0.000000193 0.000000535 38 1 0.000001947 0.000000318 0.000000499 39 1 0.000002215 0.000000429 0.000000585 40 1 0.000000601 0.000000260 0.000000044 41 1 0.000000316 0.000000185 -0.000000027 42 1 -0.000000750 0.000000540 -0.000000749 43 1 -0.000000126 0.000000668 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002215 RMS 0.000000775 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 0.000000032 Search for a local minimum. Step number 102 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 102 DE= 2.14D-11 DEPred=-1.11D-11 R=-1.93D+00 Trust test=-1.93D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 Eigenvalues --- 0.00075 0.00276 0.00433 0.00436 0.00658 Eigenvalues --- 0.01150 0.01516 0.01563 0.01689 0.01798 Eigenvalues --- 0.01822 0.01838 0.01950 0.02059 0.02072 Eigenvalues --- 0.02076 0.02110 0.02138 0.02144 0.02178 Eigenvalues --- 0.02184 0.02195 0.02211 0.02219 0.02307 Eigenvalues --- 0.02394 0.02461 0.02489 0.02516 0.02542 Eigenvalues --- 0.02684 0.04019 0.04308 0.04774 0.05171 Eigenvalues --- 0.05521 0.06379 0.06584 0.07065 0.07328 Eigenvalues --- 0.07678 0.08397 0.09374 0.11878 0.12711 Eigenvalues --- 0.15215 0.15727 0.15817 0.15952 0.15962 Eigenvalues --- 0.15996 0.16007 0.16010 0.16041 0.16141 Eigenvalues --- 0.16238 0.16528 0.18775 0.21072 0.22037 Eigenvalues --- 0.22580 0.22961 0.23041 0.23655 0.23740 Eigenvalues --- 0.23843 0.24307 0.24757 0.24823 0.24973 Eigenvalues --- 0.25060 0.25281 0.25836 0.25937 0.26330 Eigenvalues --- 0.27556 0.29052 0.32191 0.33686 0.34345 Eigenvalues --- 0.34410 0.34827 0.34991 0.35242 0.35344 Eigenvalues --- 0.35370 0.35402 0.35450 0.35584 0.35815 Eigenvalues --- 0.35854 0.35956 0.36279 0.36968 0.40454 Eigenvalues --- 0.40760 0.41109 0.41391 0.42171 0.42494 Eigenvalues --- 0.43263 0.44457 0.44958 0.45642 0.46049 Eigenvalues --- 0.46524 0.46672 0.47133 0.47541 0.49155 Eigenvalues --- 0.49569 0.51402 0.51743 0.52464 0.52731 Eigenvalues --- 0.53692 0.54397 0.55435 0.55985 0.57194 Eigenvalues --- 0.60212 0.67177 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.56937837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45917 0.54083 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 0.00000 3.34543 R2 3.18742 -0.00000 -0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 -0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 -0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 -0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 0.00000 2.53233 R14 2.53098 0.00000 -0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 -0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 -0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 -0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 -0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 -0.00000 0.00000 -0.00000 2.58326 R31 2.61416 -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 0.000156 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.203289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197582 5.351219 7.723074 2 9 0 -0.351442 7.412391 1.488950 3 9 0 2.969389 10.153668 4.811159 4 8 0 2.744500 5.923782 5.048024 5 1 0 1.798214 5.735785 4.992919 6 7 0 5.145897 6.096525 1.610932 7 7 0 4.904097 8.155168 2.515774 8 7 0 4.750341 7.200304 3.458161 9 7 0 1.890979 7.721232 8.747829 10 7 0 -0.116459 9.160989 15.935330 11 6 0 5.139598 7.442890 1.429934 12 6 0 4.892685 5.982992 2.900740 13 6 0 4.428729 7.546256 4.818431 14 6 0 2.933031 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132476 16 6 0 1.200374 7.391784 3.247522 17 6 0 0.433761 8.101279 2.335453 18 6 0 0.406888 9.497973 2.325292 19 6 0 1.252953 10.178780 3.177281 20 6 0 2.057618 9.486813 4.038907 21 6 0 2.582350 7.838042 6.474528 22 6 0 2.215816 7.116936 7.596725 23 6 0 1.756136 5.499255 9.344247 24 6 0 1.640006 6.842447 9.726896 25 6 0 1.265420 7.317472 11.067666 26 6 0 1.061415 6.429076 12.131478 27 6 0 0.705792 6.899093 13.385337 28 6 0 0.549585 8.275699 13.592402 29 6 0 0.753416 9.173305 12.535712 30 6 0 1.108306 8.692877 11.286397 31 6 0 0.182258 8.764376 14.884821 32 1 0 5.319722 7.913512 0.472839 33 1 0 4.804472 5.067713 3.467806 34 1 0 1.182467 6.309114 3.206035 35 1 0 -0.322591 9.997907 1.688766 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593521 4.616947 9.948375 38 1 0 1.182674 5.360138 11.993177 39 1 0 0.549779 6.207025 14.205487 40 1 0 0.632160 10.238555 12.699467 41 1 0 1.267598 9.378797 10.462038 42 1 0 4.684206 8.594214 4.960701 43 1 0 5.018559 6.927909 5.499763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043454 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439575 4.574098 0.966353 0.000000 6 N 6.826882 5.653947 5.607054 4.196445 4.772311 7 N 6.504101 5.406180 3.606368 4.006898 4.651470 8 N 5.303317 5.472747 3.704693 2.860170 3.635293 9 N 2.600210 7.603628 4.751535 4.200939 4.248524 10 N 9.343998 14.553718 11.586848 11.713157 11.624730 11 C 7.254940 5.491442 4.846731 4.597255 5.174352 12 C 5.560362 5.615799 4.974265 3.037933 3.743539 13 C 4.270030 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018853 2.345450 3.633507 2.789473 2.479144 17 C 6.300821 1.344499 4.095220 4.176008 3.810435 18 C 7.038338 2.371536 3.629860 5.064834 4.817269 19 C 6.697903 3.616276 2.369882 4.881536 4.830533 20 C 5.540381 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800371 2.877276 2.392823 2.688777 22 C 1.770325 6.631970 4.189152 2.863390 2.976873 23 C 1.686710 8.355098 6.609419 4.428839 4.357955 24 C 2.559289 8.494378 6.074201 4.894456 4.864182 25 C 3.990160 9.714682 7.077528 6.353436 6.299854 26 C 4.678320 10.780838 8.432083 7.298180 7.209893 27 C 6.056614 11.954298 9.446304 8.638192 8.542795 28 C 6.761471 12.167609 9.300132 9.129927 9.053250 29 C 6.313117 11.240662 8.095701 8.401743 8.354752 30 C 5.005045 9.988016 6.893928 7.018712 6.987720 31 C 8.185463 13.474497 10.544046 10.554461 10.470597 32 H 8.299338 5.783226 5.418799 5.614545 6.129816 33 H 4.998355 5.999736 5.571271 2.733757 3.436550 34 H 4.727754 2.553131 4.533223 2.445680 1.975046 35 H 8.022209 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092565 2.208853 3.374674 3.653031 37 H 2.419920 9.119170 7.677192 5.200578 5.084313 38 H 4.389066 10.812217 8.817690 7.140878 7.037301 39 H 6.743096 12.805289 10.473009 9.421049 9.308709 40 H 7.148502 11.603032 8.227712 9.034590 9.001416 41 H 4.958647 9.327612 5.952223 6.590138 6.592750 42 H 4.932648 6.229567 2.322682 3.301710 4.062094 43 H 3.922623 6.719989 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035554 0.000000 10 N 15.565080 14.363223 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798542 14.321025 13 C 3.592228 2.428781 1.439948 4.680915 12.118232 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483512 3.303910 2.948105 4.632351 12.042541 16 C 4.463549 3.851724 3.561361 5.553274 12.878067 17 C 5.171866 4.474296 4.550284 6.586842 13.652193 18 C 5.876935 4.697265 5.042644 6.827029 13.624265 19 C 5.854337 4.226517 4.602383 6.121897 12.871636 20 C 5.189083 3.492228 3.579964 5.031799 12.097837 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841306 4.853708 1.340050 8.896628 23 C 8.464714 7.974433 6.819446 2.304577 7.768995 24 C 8.872235 8.023579 7.007089 1.339337 6.856053 25 C 10.294593 9.331483 8.370363 2.436388 5.385378 26 C 11.290504 10.497970 9.456712 3.715767 4.829081 27 C 12.609332 11.719680 10.723709 4.856651 3.506385 28 C 13.016548 11.902437 11.022961 5.057337 2.591653 29 C 12.170098 10.893297 10.112867 4.213149 3.509165 30 C 10.800825 9.571886 8.762047 2.828603 4.830296 31 C 14.420516 13.253688 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762600 13.109362 35 H 6.717976 5.603382 6.057390 7.740382 14.272614 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872569 7.665646 3.341613 7.708176 38 H 11.137343 10.558520 9.431912 4.075382 5.628036 39 H 13.407436 12.625560 11.581725 5.820453 3.487425 40 H 12.668301 11.238218 10.563717 4.851492 3.491760 41 H 10.205714 8.824088 8.119706 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786079 11.992085 43 H 3.978746 3.228538 2.077084 4.578324 11.842978 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967129 3.593590 2.566605 1.398186 17 C 4.837183 4.968772 4.736348 3.837539 2.399219 18 C 5.236752 5.727880 5.118607 4.366369 2.801340 19 C 5.064022 5.561363 4.439494 3.856486 2.418341 20 C 4.525810 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832573 5.523019 3.577740 2.567447 3.604794 23 C 8.823938 7.182669 5.640566 4.728964 5.828511 24 C 9.024814 7.610191 5.689056 4.789557 5.745716 25 C 10.388015 9.035296 7.007982 6.158270 7.019675 26 C 11.497062 10.004207 8.128196 7.292210 8.227061 27 C 12.762680 11.326787 9.363277 8.551487 9.422396 28 C 13.026412 11.765656 9.620936 8.834877 9.575750 29 C 12.065291 10.961038 8.701244 7.931404 8.566802 30 C 10.722110 9.590842 7.360335 6.558349 7.236954 31 C 14.399845 13.173551 10.993114 10.229284 10.929358 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483175 3.737015 3.829955 2.795546 2.180507 35 H 6.035777 6.692348 6.195194 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552525 5.674573 6.790131 38 H 11.470710 9.839946 8.172697 7.338902 8.365199 39 H 13.631161 12.112322 10.244834 9.439311 10.353806 40 H 12.455324 11.501171 9.152767 8.425726 8.940020 41 H 10.015939 9.046877 6.723189 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474621 5.641421 6.060492 5.462003 4.277782 23 C 6.407853 7.592258 8.189990 7.757745 6.643654 24 C 6.517464 7.594282 7.959657 7.360597 6.286517 25 C 7.820768 8.806677 9.051009 8.393177 7.398451 26 C 8.937046 9.957526 10.296010 9.709512 8.708151 27 C 10.161823 11.118416 11.365215 10.735927 9.791807 28 C 10.402950 11.258896 11.334112 10.610900 9.747320 29 C 9.468055 10.261418 10.221457 9.425537 8.602031 30 C 8.144006 8.995799 9.024499 8.245399 7.352391 31 C 11.762113 12.569391 12.582941 11.841175 11.030537 32 H 4.994006 5.232323 5.484344 5.383684 5.082660 33 H 4.294106 5.439472 6.345966 6.230625 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891404 2.682006 37 H 7.263313 8.452348 9.129289 8.769132 7.671558 38 H 8.978551 10.067092 10.544739 10.047102 9.003632 39 H 11.041011 12.020789 12.328415 11.742684 10.788418 40 H 9.887681 10.583954 10.403015 9.542588 8.809219 41 H 7.483447 8.268538 8.183011 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457162 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776261 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359709 33 H 4.653271 5.286628 6.634089 7.234621 8.680102 34 H 3.870445 4.582418 6.217927 6.558614 7.926469 35 H 6.000601 7.046097 9.119504 8.855521 9.882827 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472442 3.771625 4.066814 2.666870 2.148453 42 H 2.698382 3.901785 6.112924 5.920512 7.114294 43 H 2.777341 3.505475 5.240660 5.412078 6.726021 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500424 13.749546 13.964538 12.959597 11.630842 33 H 9.535356 10.886255 11.441271 10.746807 9.377304 34 H 8.927070 10.207521 10.589836 9.768857 8.424968 35 H 11.122152 12.143722 12.059156 10.931331 9.791072 36 H 6.254357 7.325166 7.312272 6.219062 4.920524 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320606 9.469725 9.576158 8.553786 7.267133 43 H 7.738700 8.987940 9.342327 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975926 5.211653 3.837775 0.000000 35 H 13.263195 6.136682 7.332023 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600101 10.702229 7.246459 6.963587 10.042278 38 H 4.577257 12.504122 9.267410 8.838236 11.399807 39 H 2.671444 14.637285 11.605958 11.018107 13.107255 40 H 2.674208 13.299229 11.374065 10.289247 11.054636 41 H 4.595268 10.878919 8.945066 7.879073 8.937690 42 H 10.898837 4.583465 3.831372 4.534613 6.143608 43 H 10.716424 5.131479 2.763152 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541642 6.332076 4.959925 4.304430 0.000000 41 H 4.109039 4.800551 4.301304 4.958711 2.479728 42 H 2.672823 7.088573 8.495627 10.404722 8.888837 43 H 3.319246 6.071374 7.703009 9.812202 9.057406 41 42 43 41 H 0.000000 42 H 6.523304 0.000000 43 H 6.685861 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168471 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277979465 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3003 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2900 229. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000881 0.000000114 0.000000275 2 9 -0.000001276 -0.000001449 0.000000638 3 9 -0.000001274 -0.000000003 -0.000000505 4 8 0.000000056 -0.000000053 0.000000073 5 1 0.000000085 -0.000000357 0.000000322 6 7 -0.000000842 0.000000246 -0.000000553 7 7 -0.000001249 0.000000263 -0.000000735 8 7 -0.000000725 0.000000369 -0.000000588 9 7 0.000000410 0.000000166 0.000000042 10 7 0.000001735 0.000000445 0.000000355 11 6 -0.000001301 0.000000206 -0.000000708 12 6 -0.000000498 0.000000328 -0.000000462 13 6 -0.000000500 0.000000424 -0.000000558 14 6 -0.000000353 0.000000024 -0.000000173 15 6 -0.000000846 -0.000000415 -0.000000043 16 6 -0.000000823 -0.000000745 0.000000276 17 6 -0.000001265 -0.000001072 0.000000370 18 6 -0.000001699 -0.000001112 0.000000196 19 6 -0.000001729 -0.000000767 -0.000000134 20 6 -0.000001296 -0.000000418 -0.000000217 21 6 -0.000000177 0.000000075 -0.000000143 22 6 0.000000307 0.000000092 0.000000058 23 6 0.000001233 0.000000170 0.000000361 24 6 0.000000919 0.000000191 0.000000218 25 6 0.000001100 0.000000257 0.000000257 26 6 0.000001623 0.000000317 0.000000433 27 6 0.000001788 0.000000394 0.000000447 28 6 0.000001425 0.000000352 0.000000324 29 6 0.000000900 0.000000272 0.000000163 30 6 0.000000743 0.000000245 0.000000118 31 6 0.000001603 0.000000397 0.000000316 32 1 -0.000001676 0.000000146 -0.000000814 33 1 -0.000000078 0.000000361 -0.000000326 34 1 -0.000000520 -0.000000761 0.000000400 35 1 -0.000002002 -0.000001420 0.000000314 36 1 -0.000000478 0.000000096 -0.000000271 37 1 0.000001647 0.000000207 0.000000518 38 1 0.000001919 0.000000340 0.000000517 39 1 0.000002204 0.000000432 0.000000564 40 1 0.000000618 0.000000266 0.000000039 41 1 0.000000331 0.000000176 -0.000000008 42 1 -0.000000783 0.000000516 -0.000000743 43 1 -0.000000140 0.000000685 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 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 103 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 103 DE= -3.59D-11 DEPred=-1.20D-11 R= 2.99D+00 Trust test= 2.99D+00 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00079 0.00276 0.00414 0.00436 0.00646 Eigenvalues --- 0.01147 0.01517 0.01565 0.01691 0.01800 Eigenvalues --- 0.01813 0.01838 0.01929 0.02056 0.02073 Eigenvalues --- 0.02076 0.02119 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02195 0.02211 0.02219 0.02308 Eigenvalues --- 0.02401 0.02469 0.02497 0.02526 0.02544 Eigenvalues --- 0.02665 0.04003 0.04316 0.04779 0.05172 Eigenvalues --- 0.05520 0.06372 0.06576 0.07104 0.07314 Eigenvalues --- 0.07669 0.08395 0.09363 0.12026 0.12717 Eigenvalues --- 0.15224 0.15723 0.15813 0.15952 0.15960 Eigenvalues --- 0.15998 0.16007 0.16009 0.16039 0.16137 Eigenvalues --- 0.16232 0.16523 0.18815 0.21026 0.22040 Eigenvalues --- 0.22580 0.22978 0.23047 0.23650 0.23731 Eigenvalues --- 0.23834 0.24305 0.24765 0.24804 0.24951 Eigenvalues --- 0.25053 0.25291 0.25839 0.25938 0.26336 Eigenvalues --- 0.27545 0.29033 0.32230 0.33721 0.34331 Eigenvalues --- 0.34415 0.34793 0.34993 0.35236 0.35342 Eigenvalues --- 0.35369 0.35400 0.35450 0.35582 0.35791 Eigenvalues --- 0.35851 0.35954 0.36194 0.36856 0.40372 Eigenvalues --- 0.40746 0.40977 0.41370 0.42135 0.42492 Eigenvalues --- 0.43268 0.44457 0.44911 0.45647 0.45992 Eigenvalues --- 0.46483 0.46672 0.47129 0.47572 0.49085 Eigenvalues --- 0.49566 0.51377 0.51692 0.52463 0.52578 Eigenvalues --- 0.53665 0.54411 0.55402 0.56027 0.57252 Eigenvalues --- 0.60221 0.67221 1.26967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.47941285D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.90718631D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76747 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 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D63 -3.10815 -0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11467 -0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 -0.00000 0.00000 -0.00000 -0.00000 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00003 -0.00003 -3.08506 D80 0.05688 -0.00000 0.00000 -0.00003 -0.00003 0.05685 D81 0.06755 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-0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.179762D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197594 5.351219 7.723076 2 9 0 -0.351448 7.412373 1.488960 3 9 0 2.969380 10.153668 4.811157 4 8 0 2.744511 5.923782 5.048026 5 1 0 1.798226 5.735780 4.992922 6 7 0 5.145898 6.096535 1.610928 7 7 0 4.904094 8.155177 2.515770 8 7 0 4.750342 7.200313 3.458158 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116464 9.160993 15.935327 11 6 0 5.139595 7.442900 1.429930 12 6 0 4.892690 5.983001 2.900736 13 6 0 4.428732 7.546264 4.818428 14 6 0 2.933035 7.315288 5.139483 15 6 0 2.023390 8.094932 4.132478 16 6 0 1.200374 7.391775 3.247527 17 6 0 0.433755 8.101265 2.335460 18 6 0 0.406876 9.497960 2.325296 19 6 0 1.252941 10.178771 3.177282 20 6 0 2.057611 9.486809 4.038907 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215822 7.116935 7.596727 23 6 0 1.756144 5.499254 9.344248 24 6 0 1.640009 6.842446 9.726897 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061376 6.429073 12.131469 27 6 0 0.705752 6.899092 13.385327 28 6 0 0.549583 8.275701 13.592400 29 6 0 0.753453 9.173308 12.535720 30 6 0 1.108344 8.692879 11.286405 31 6 0 0.182254 8.764379 14.884819 32 1 0 5.319716 7.913522 0.472835 33 1 0 4.804480 5.067722 3.467802 34 1 0 1.182471 6.309104 3.206041 35 1 0 -0.322606 9.997889 1.688772 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593535 4.616946 9.948377 38 1 0 1.182603 5.360133 11.993161 39 1 0 0.549707 6.207022 14.205470 40 1 0 0.632226 10.238561 12.699481 41 1 0 1.267665 9.378801 10.462054 42 1 0 4.684203 8.594224 4.960697 43 1 0 5.018566 6.927921 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043449 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439573 4.574099 0.966353 0.000000 6 N 6.826885 5.653947 5.607052 4.196445 4.772309 7 N 6.504104 5.406184 3.606367 4.006900 4.651471 8 N 5.303320 5.472748 3.704692 2.860170 3.635292 9 N 2.600210 7.603623 4.751535 4.200939 4.248524 10 N 9.343998 14.553708 11.586846 11.713157 11.624730 11 C 7.254942 5.491445 4.846730 4.597256 5.174351 12 C 5.560364 5.615799 4.974263 3.037932 3.743536 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018850 2.345450 3.633507 2.789473 2.479142 17 C 6.300817 1.344499 4.095220 4.176009 3.810434 18 C 7.038335 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881537 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877277 2.392823 2.688777 22 C 1.770325 6.631966 4.189152 2.863390 2.976874 23 C 1.686710 8.355090 6.609420 4.428840 4.357954 24 C 2.559289 8.494370 6.074201 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353436 6.299853 26 C 4.678321 10.780814 8.432085 7.298180 7.209886 27 C 6.056615 11.954274 9.446305 8.638192 8.542790 28 C 6.761472 12.167599 9.300130 9.129927 9.053250 29 C 6.313117 11.240667 8.095697 8.401744 8.354757 30 C 5.005045 9.988024 6.893925 7.018712 6.987726 31 C 8.185464 13.474487 10.544044 10.554461 10.470597 32 H 8.299340 5.783231 5.418798 5.614546 6.129816 33 H 4.998358 5.999733 5.571269 2.733755 3.436547 34 H 4.727751 2.553131 4.533223 2.445680 1.975043 35 H 8.022206 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208854 3.374674 3.653033 37 H 2.419919 9.119162 7.677192 5.200578 5.084312 38 H 4.389067 10.812180 8.817694 7.140879 7.037290 39 H 6.743097 12.805256 10.473011 9.421049 9.308701 40 H 7.148503 11.603048 8.227706 9.034591 9.001424 41 H 4.958648 9.327635 5.952217 6.590139 6.592762 42 H 4.932651 6.229568 2.322681 3.301710 4.062094 43 H 3.922628 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523676 12 C 1.319322 2.206055 1.346414 6.798544 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387382 2.478443 3.777675 11.369095 15 C 4.483511 3.303912 2.948105 4.632349 12.042537 16 C 4.463549 3.851727 3.561362 5.553270 12.878061 17 C 5.171865 4.474299 4.550285 6.586837 13.652185 18 C 5.876933 4.697267 5.042643 6.827025 13.624256 19 C 5.854335 4.226518 4.602382 6.121895 12.871629 20 C 5.189081 3.492228 3.579963 5.031797 12.097833 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853710 1.340050 8.896628 23 C 8.464716 7.974436 6.819449 2.304577 7.768996 24 C 8.872237 8.023582 7.007092 1.339337 6.856053 25 C 10.294595 9.331485 8.370365 2.436388 5.385378 26 C 11.290513 10.497980 9.456723 3.715768 4.829081 27 C 12.609340 11.719688 10.723718 4.856651 3.506385 28 C 13.016550 11.902438 11.022963 5.057336 2.591653 29 C 12.170094 10.893292 10.112862 4.213147 3.509165 30 C 10.800820 9.571880 8.762041 2.828602 4.830296 31 C 14.420518 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437667 33 H 2.150118 3.232440 2.133300 6.588495 14.014625 34 H 4.277655 4.211287 3.686125 5.762596 13.109356 35 H 6.717974 5.603384 6.057389 7.740378 14.272604 36 H 6.272697 4.752950 4.177879 2.555496 9.723018 37 H 9.182676 8.872572 7.665648 3.341613 7.708179 38 H 11.137359 10.558537 9.431930 4.075384 5.628035 39 H 13.407448 12.625572 11.581739 5.820454 3.487425 40 H 12.668292 11.238207 10.563706 4.851490 3.491761 41 H 10.205704 8.824074 8.119693 2.464676 5.649777 42 H 4.203875 2.493749 2.050606 4.786081 11.992086 43 H 3.978747 3.228537 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769658 2.560710 1.565043 0.000000 16 C 4.338633 3.967128 3.593591 2.566605 1.398186 17 C 4.837185 4.968770 4.736349 3.837540 2.399219 18 C 5.236753 5.727878 5.118607 4.366369 2.801340 19 C 5.064021 5.561361 4.439493 3.856486 2.418341 20 C 4.525810 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523020 3.577742 2.567447 3.604792 23 C 8.823940 7.182672 5.640569 4.728964 5.828509 24 C 9.024816 7.610194 5.689060 4.789558 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019672 26 C 11.497071 10.004218 8.128208 7.292212 8.227054 27 C 12.762687 11.326796 9.363288 8.551488 9.422389 28 C 13.026413 11.765659 9.620939 8.834877 9.575746 29 C 12.065286 10.961033 8.701238 7.931402 8.566803 30 C 10.722105 9.590837 7.360328 6.558347 7.236956 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275579 4.928658 33 H 3.147490 1.080315 2.847551 3.368734 4.164163 34 H 4.483179 3.737014 3.829956 2.795546 2.180507 35 H 6.035778 6.692346 6.195194 5.450042 3.885440 36 H 5.947797 5.249886 2.898852 2.193792 2.665980 37 H 9.650103 7.900618 6.552528 5.674573 6.790129 38 H 11.470725 9.839964 8.172717 7.338906 8.365189 39 H 13.631173 12.112336 10.244850 9.439313 10.353797 40 H 12.455314 11.501162 9.152754 8.425723 8.940023 41 H 10.015928 9.046866 6.723172 5.946537 6.502535 42 H 3.741556 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768328 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538723 4.670938 4.970328 4.256546 2.987648 22 C 4.474618 5.641418 6.060490 5.462002 4.277781 23 C 6.407849 7.592252 8.189985 7.757742 6.643653 24 C 6.517459 7.594275 7.959652 7.360593 6.286515 25 C 7.820762 8.806670 9.051003 8.393172 7.398448 26 C 8.937031 9.957506 10.295992 9.709500 8.708145 27 C 10.161809 11.118398 11.365197 10.735915 9.791801 28 C 10.402945 11.258888 11.334104 10.610894 9.747316 29 C 9.468058 10.261422 10.221461 9.425539 8.602031 30 C 8.144010 8.995805 9.024505 8.245402 7.352392 31 C 11.762107 12.569383 12.582933 11.841169 11.030533 32 H 4.994009 5.232326 5.484346 5.383684 5.082660 33 H 4.294103 5.439469 6.345963 6.230622 5.234480 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891404 2.682007 37 H 7.263308 8.452342 9.129283 8.769129 7.671556 38 H 8.978529 10.067063 10.544712 10.047085 9.003624 39 H 11.040992 12.020763 12.328390 11.742668 10.788409 40 H 9.887690 10.583967 10.403027 9.542595 8.809222 41 H 7.483461 8.268557 8.183030 7.328578 6.472441 42 H 4.064222 5.020079 5.104665 4.179105 2.923251 43 H 4.457163 5.692980 6.160357 5.490160 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596907 7.811437 9.860513 10.016243 11.359711 33 H 4.653270 5.286628 6.634093 7.234624 8.680106 34 H 3.870444 4.582415 6.217921 6.558609 7.926464 35 H 6.000600 7.046094 9.119498 8.855514 9.882820 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845877 2.713861 2.746347 2.166696 39 H 8.158390 6.875999 5.058448 4.652971 3.404579 40 H 6.950936 6.187925 5.914541 4.624443 3.405366 41 H 4.472438 3.771623 4.066815 2.666870 2.148453 42 H 2.698382 3.901786 6.112928 5.920515 7.114298 43 H 2.777342 3.505477 5.240666 5.412083 6.726026 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500432 13.749552 13.964539 12.959592 11.630837 33 H 9.535367 10.886265 11.441274 10.746804 9.377299 34 H 8.927055 10.207507 10.589830 9.768860 8.424973 35 H 11.122130 12.143700 12.059147 10.931336 9.791080 36 H 6.254359 7.325167 7.312270 6.219058 4.920520 37 H 2.886674 4.220067 5.268323 5.306648 4.317286 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320620 9.469737 9.576160 8.553777 7.267124 43 H 7.738719 8.987957 9.342332 8.528640 7.203484 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859958 4.163398 0.000000 34 H 11.975920 5.211657 3.837772 0.000000 35 H 13.263185 6.136684 7.332019 4.263156 0.000000 36 H 8.629113 6.780610 5.430799 4.509918 5.818789 37 H 6.600104 10.702231 7.246462 6.963582 10.042272 38 H 4.577256 12.504136 9.267429 8.838213 11.399775 39 H 2.671444 14.637295 11.605972 11.018087 13.107224 40 H 2.674208 13.299219 11.374056 10.289256 11.054652 41 H 4.595268 10.878909 8.945055 7.879087 8.937713 42 H 10.898839 4.583464 3.831373 4.534613 6.143608 43 H 10.716429 5.131479 2.763154 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611117 2.214121 0.000000 39 H 8.327166 4.662698 2.451956 0.000000 40 H 6.541636 6.332080 4.959925 4.304430 0.000000 41 H 4.109032 4.800554 4.301304 4.958711 2.479728 42 H 2.672822 7.088577 8.495651 10.404740 8.888821 43 H 3.319245 6.071379 7.703041 9.812227 9.057389 41 42 43 41 H 0.000000 42 H 6.523282 0.000000 43 H 6.685839 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278658125 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.44D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3311 1801. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2834 2589. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000886 0.000000137 0.000000279 2 9 -0.000001273 -0.000001447 0.000000626 3 9 -0.000001335 -0.000000066 -0.000000569 4 8 0.000000096 -0.000000045 0.000000058 5 1 0.000000057 -0.000000346 0.000000328 6 7 -0.000000779 0.000000241 -0.000000541 7 7 -0.000001260 0.000000270 -0.000000767 8 7 -0.000000685 0.000000319 -0.000000580 9 7 0.000000428 0.000000125 0.000000035 10 7 0.000001744 0.000000444 0.000000353 11 6 -0.000001334 0.000000241 -0.000000734 12 6 -0.000000556 0.000000337 -0.000000433 13 6 -0.000000509 0.000000407 -0.000000508 14 6 -0.000000373 0.000000012 -0.000000137 15 6 -0.000000778 -0.000000426 0.000000028 16 6 -0.000000875 -0.000000750 0.000000218 17 6 -0.000001288 -0.000001120 0.000000371 18 6 -0.000001684 -0.000001147 0.000000161 19 6 -0.000001697 -0.000000724 -0.000000083 20 6 -0.000001229 -0.000000319 -0.000000150 21 6 -0.000000189 0.000000054 -0.000000165 22 6 0.000000311 0.000000127 0.000000051 23 6 0.000001218 0.000000195 0.000000352 24 6 0.000000895 0.000000201 0.000000270 25 6 0.000001113 0.000000265 0.000000240 26 6 0.000001641 0.000000339 0.000000398 27 6 0.000001809 0.000000410 0.000000444 28 6 0.000001444 0.000000341 0.000000273 29 6 0.000000881 0.000000265 0.000000164 30 6 0.000000734 0.000000195 0.000000108 31 6 0.000001571 0.000000419 0.000000369 32 1 -0.000001669 0.000000144 -0.000000828 33 1 -0.000000082 0.000000368 -0.000000330 34 1 -0.000000527 -0.000000777 0.000000399 35 1 -0.000002038 -0.000001401 0.000000299 36 1 -0.000000481 0.000000094 -0.000000272 37 1 0.000001647 0.000000206 0.000000523 38 1 0.000001937 0.000000333 0.000000511 39 1 0.000002212 0.000000427 0.000000580 40 1 0.000000606 0.000000265 0.000000042 41 1 0.000000320 0.000000179 -0.000000015 42 1 -0.000000771 0.000000530 -0.000000745 43 1 -0.000000139 0.000000680 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000018 Search for a local minimum. Step number 104 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 104 DE= 4.96D-11 DEPred=-2.18D-12 R=-2.27D+01 Trust test=-2.27D+01 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 Eigenvalues --- 0.00074 0.00278 0.00428 0.00436 0.00657 Eigenvalues --- 0.01149 0.01517 0.01565 0.01689 0.01800 Eigenvalues --- 0.01832 0.01837 0.01948 0.02059 0.02072 Eigenvalues --- 0.02076 0.02109 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02195 0.02211 0.02219 0.02308 Eigenvalues --- 0.02399 0.02465 0.02491 0.02518 0.02546 Eigenvalues --- 0.02682 0.04014 0.04329 0.04780 0.05177 Eigenvalues --- 0.05524 0.06384 0.06585 0.07040 0.07310 Eigenvalues --- 0.07650 0.08403 0.09372 0.11805 0.12716 Eigenvalues --- 0.15215 0.15732 0.15816 0.15950 0.15962 Eigenvalues --- 0.15997 0.16007 0.16008 0.16042 0.16142 Eigenvalues --- 0.16216 0.16522 0.18770 0.21114 0.22039 Eigenvalues --- 0.22580 0.22968 0.23045 0.23657 0.23743 Eigenvalues --- 0.23844 0.24308 0.24754 0.24821 0.24963 Eigenvalues --- 0.25057 0.25286 0.25837 0.25932 0.26348 Eigenvalues --- 0.27538 0.29039 0.32190 0.33786 0.34346 Eigenvalues --- 0.34407 0.34785 0.34993 0.35238 0.35344 Eigenvalues --- 0.35370 0.35405 0.35450 0.35583 0.35810 Eigenvalues --- 0.35854 0.35960 0.36271 0.36836 0.40404 Eigenvalues --- 0.40779 0.41060 0.41379 0.42145 0.42492 Eigenvalues --- 0.43251 0.44442 0.44962 0.45646 0.46037 Eigenvalues --- 0.46513 0.46670 0.47143 0.47551 0.49057 Eigenvalues --- 0.49587 0.51307 0.51748 0.52449 0.52640 Eigenvalues --- 0.53687 0.54360 0.55401 0.55934 0.57186 Eigenvalues --- 0.60236 0.67350 1.26969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-5.31296275D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.37923499D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 -0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00001 -0.00001 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 -0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.13685 0.00000 0.00000 0.00000 0.00000 3.13685 D10 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D11 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10648 -0.00000 0.00000 -0.00000 -0.00000 -3.10648 D14 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D15 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D16 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D17 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D18 3.10427 0.00000 0.00000 0.00000 0.00000 3.10428 D19 -0.03799 -0.00000 0.00000 -0.00000 -0.00000 -0.03799 D20 1.78242 -0.00000 0.00000 -0.00000 -0.00000 1.78242 D21 -0.33284 -0.00000 0.00000 -0.00000 -0.00000 -0.33284 D22 -2.41164 -0.00000 0.00000 -0.00000 -0.00000 -2.41164 D23 -1.31094 0.00000 0.00000 -0.00000 -0.00000 -1.31094 D24 2.85700 -0.00000 0.00000 -0.00000 -0.00000 2.85700 D25 0.77819 0.00000 0.00000 -0.00000 -0.00000 0.77819 D26 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00954 -0.00000 0.00000 -0.00000 -0.00000 -0.00954 D29 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 0.00000 0.00000 1.14619 D31 -0.96776 -0.00000 0.00000 0.00000 0.00000 -0.96776 D32 -3.01125 0.00000 0.00000 -0.00000 -0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 0.00000 0.00000 -3.04700 D34 1.12223 -0.00000 0.00000 0.00000 0.00000 1.12223 D35 -0.92126 0.00000 0.00000 -0.00000 -0.00000 -0.92126 D36 -0.95802 0.00000 0.00000 0.00000 0.00000 -0.95802 D37 -3.07197 -0.00000 0.00000 0.00000 0.00000 -3.07197 D38 1.16773 0.00000 0.00000 -0.00000 -0.00000 1.16773 D39 -0.04576 0.00000 0.00000 -0.00000 -0.00000 -0.04576 D40 -3.12752 0.00000 0.00000 -0.00000 -0.00000 -3.12752 D41 1.99850 -0.00000 0.00000 -0.00000 -0.00000 1.99850 D42 -1.08325 -0.00000 0.00000 -0.00000 -0.00000 -1.08326 D43 -2.17921 -0.00000 0.00000 -0.00000 -0.00000 -2.17921 D44 1.02222 -0.00000 0.00000 -0.00000 -0.00000 1.02222 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D82 -3.07376 0.00000 0.00000 0.00007 0.00007 -3.07369 D83 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00001 0.00001 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00001 -0.00001 3.13580 D94 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.947738D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197568 5.351220 7.723071 2 9 0 -0.351433 7.412407 1.488936 3 9 0 2.969394 10.153668 4.811162 4 8 0 2.744487 5.923783 5.048023 5 1 0 1.798200 5.735790 4.992916 6 7 0 5.145895 6.096517 1.610937 7 7 0 4.904102 8.155160 2.515780 8 7 0 4.750338 7.200297 3.458166 9 7 0 1.890974 7.721233 8.747830 10 7 0 -0.116449 9.160984 15.935336 11 6 0 5.139603 7.442882 1.429940 12 6 0 4.892679 5.982984 2.900744 13 6 0 4.428724 7.546249 4.818435 14 6 0 2.933024 7.315287 5.139482 15 6 0 2.023391 8.094941 4.132472 16 6 0 1.200376 7.391792 3.247514 17 6 0 0.433769 8.101291 2.335443 18 6 0 0.406902 9.497985 2.325282 19 6 0 1.252966 10.178788 3.177275 20 6 0 2.057625 9.486818 4.038905 21 6 0 2.582343 7.838043 6.474528 22 6 0 2.215807 7.116937 7.596724 23 6 0 1.756125 5.499256 9.344245 24 6 0 1.640001 6.842448 9.726896 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061454 6.429078 12.131488 27 6 0 0.705834 6.899094 13.385348 28 6 0 0.549590 8.275696 13.592406 29 6 0 0.753381 9.173301 12.535707 30 6 0 1.108270 8.692874 11.286391 31 6 0 0.182265 8.764373 14.884826 32 1 0 5.319732 7.913504 0.472846 33 1 0 4.804459 5.067705 3.467809 34 1 0 1.182465 6.309122 3.206026 35 1 0 -0.322571 9.997922 1.688752 36 1 0 2.599806 8.915537 6.602659 37 1 0 1.593506 4.616949 9.948373 38 1 0 1.182745 5.360143 11.993193 39 1 0 0.549852 6.207027 14.205506 40 1 0 0.632097 10.238548 12.699455 41 1 0 1.267531 9.378793 10.462025 42 1 0 4.684205 8.594206 4.960707 43 1 0 5.018549 6.927899 5.499768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043461 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789773 4.946496 4.242478 0.000000 5 H 2.785882 4.439576 4.574098 0.966353 0.000000 6 N 6.826880 5.653943 5.607055 4.196446 4.772313 7 N 6.504099 5.406176 3.606370 4.006899 4.651471 8 N 5.303314 5.472744 3.704695 2.860170 3.635294 9 N 2.600210 7.603637 4.751535 4.200938 4.248525 10 N 9.343997 14.553736 11.586851 11.713156 11.624732 11 C 7.254937 5.491437 4.846733 4.597256 5.174353 12 C 5.560359 5.615795 4.974266 3.037933 3.743539 13 C 4.270027 5.826953 2.988031 2.349843 3.198103 14 C 3.327670 4.911575 2.857538 1.407194 1.950415 15 C 4.522250 3.618553 2.365142 2.464171 2.521243 16 C 5.018858 2.345450 3.633508 2.789473 2.479145 17 C 6.300827 1.344499 4.095220 4.176008 3.810436 18 C 7.038343 2.371536 3.629860 5.064834 4.817270 19 C 6.697906 3.616276 2.369882 4.881536 4.830534 20 C 5.540383 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800373 2.877276 2.392822 2.688776 22 C 1.770326 6.631976 4.189151 2.863390 2.976874 23 C 1.686710 8.355108 6.609419 4.428839 4.357957 24 C 2.559288 8.494389 6.074200 4.894456 4.864184 25 C 3.990159 9.714696 7.077528 6.353435 6.299855 26 C 4.678320 10.780868 8.432081 7.298179 7.209900 27 C 6.056613 11.954327 9.446303 8.638191 8.542802 28 C 6.761470 12.167625 9.300133 9.129926 9.053252 29 C 6.313116 11.240663 8.095705 8.401743 8.354748 30 C 5.005044 9.988015 6.893932 7.018711 6.987716 31 C 8.185462 13.474514 10.544048 10.554461 10.470599 32 H 8.299336 5.783222 5.418801 5.614546 6.129817 33 H 4.998352 5.999732 5.571272 2.733757 3.436551 34 H 4.727759 2.553131 4.533223 2.445680 1.975048 35 H 8.022216 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092567 2.208852 3.374674 3.653031 37 H 2.419920 9.119181 7.677191 5.200578 5.084315 38 H 4.389064 10.812257 8.817685 7.140877 7.037313 39 H 6.743095 12.805327 10.473007 9.421048 9.308719 40 H 7.148502 11.603023 8.227718 9.034590 9.001410 41 H 4.958647 9.327596 5.952229 6.590138 6.592741 42 H 4.932645 6.229566 2.322684 3.301710 4.062094 43 H 3.922618 6.719987 3.883143 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010584 6.935826 6.035551 0.000000 10 N 15.565078 14.363221 13.535498 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011402 15.523674 12 C 1.319322 2.206055 1.346414 6.798540 14.321021 13 C 3.592228 2.428781 1.439948 4.680912 12.118229 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303909 2.948104 4.632355 12.042548 16 C 4.463546 3.851721 3.561359 5.553280 12.878078 17 C 5.171862 4.474293 4.550282 6.586850 13.652208 18 C 5.876932 4.697262 5.042641 6.827037 13.624281 19 C 5.854336 4.226516 4.602382 6.121904 12.871649 20 C 5.189083 3.492228 3.579964 5.031802 12.097845 21 C 5.767081 4.600306 3.769000 2.378978 9.926759 22 C 6.742130 5.841304 4.853706 1.340050 8.896628 23 C 8.464710 7.974430 6.819442 2.304578 7.768994 24 C 8.872232 8.023576 7.007085 1.339337 6.856052 25 C 10.294589 9.331480 8.370359 2.436389 5.385378 26 C 11.290494 10.497960 9.456700 3.715766 4.829081 27 C 12.609323 11.719671 10.723698 4.856650 3.506385 28 C 13.016545 11.902435 11.022958 5.057337 2.591653 29 C 12.170102 10.893302 10.112871 4.213150 3.509165 30 C 10.800828 9.571891 8.762052 2.828605 4.830296 31 C 14.420514 13.253686 12.404926 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959280 16.437667 33 H 2.150118 3.232440 2.133300 6.588491 14.014617 34 H 4.277650 4.211280 3.686121 5.762606 13.109372 35 H 6.717972 5.603379 6.057387 7.740392 14.272635 36 H 6.272698 4.752951 4.177880 2.555496 9.723021 37 H 9.182670 8.872566 7.665642 3.341612 7.708173 38 H 11.137327 10.558503 9.431892 4.075380 5.628036 39 H 13.407423 12.625547 11.581710 5.820452 3.487425 40 H 12.668308 11.238229 10.563727 4.851494 3.491760 41 H 10.205724 8.824100 8.119719 2.464681 5.649777 42 H 4.203875 2.493749 2.050607 4.786075 11.992081 43 H 3.978746 3.228537 2.077084 4.578319 11.842971 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769659 2.560709 1.565043 0.000000 16 C 4.338628 3.967126 3.593589 2.566605 1.398186 17 C 4.837179 4.968769 4.736347 3.837539 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064020 5.561362 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832572 5.523017 3.577737 2.567447 3.604796 23 C 8.823935 7.182665 5.640561 4.728963 5.828515 24 C 9.024811 7.610187 5.689052 4.789557 5.745721 25 C 10.388013 9.035292 7.007977 6.158270 7.019680 26 C 11.497053 10.004195 8.128182 7.292208 8.227070 27 C 12.762672 11.326776 9.363265 8.551486 9.422405 28 C 13.026410 11.765653 9.620932 8.834878 9.575756 29 C 12.065295 10.961041 8.701249 7.931406 8.566804 30 C 10.722115 9.590846 7.360341 6.558351 7.236955 31 C 14.399843 13.173547 10.993110 10.229284 10.929364 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483172 3.737011 3.829954 2.795546 2.180507 35 H 6.035773 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665981 37 H 9.650098 7.900612 6.552521 5.674572 6.790135 38 H 11.470695 9.839927 8.172674 7.338898 8.365210 39 H 13.631149 12.112307 10.244817 9.439308 10.353818 40 H 12.455333 11.501179 9.152778 8.425730 8.940020 41 H 10.015949 9.046888 6.723204 5.946544 6.502525 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670941 4.970331 4.256548 2.987649 22 C 4.474625 5.641427 6.060498 5.462007 4.277784 23 C 6.407861 7.592267 8.189999 7.757751 6.643658 24 C 6.517472 7.594291 7.959667 7.360604 6.286521 25 C 7.820777 8.806688 9.051022 8.393186 7.398456 26 C 8.937064 9.957549 10.296034 9.709528 8.708160 27 C 10.161840 11.118440 11.365240 10.735944 9.791816 28 C 10.402960 11.258909 11.334127 10.610911 9.747326 29 C 9.468057 10.261420 10.221460 9.425541 8.602034 30 C 8.144006 8.995798 9.024499 8.245400 7.352392 31 C 11.762124 12.569405 12.582957 11.841187 11.030545 32 H 4.994003 5.232319 5.484341 5.383682 5.082660 33 H 4.294103 5.439469 6.345963 6.230624 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854261 4.841903 3.891405 2.682007 37 H 7.263320 8.452357 9.129297 8.769138 7.671561 38 H 8.978575 10.067125 10.544770 10.047123 9.003642 39 H 11.041034 12.020820 12.328445 11.742705 10.788429 40 H 9.887677 10.583948 10.403010 9.542587 8.809221 41 H 7.483438 8.268525 8.182999 7.328559 6.472433 42 H 4.064221 5.020078 5.104664 4.179106 2.923251 43 H 4.457161 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024906 4.729669 3.019248 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470387 5.546248 4.968856 3.756113 2.421037 30 C 5.104670 4.162194 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620880 5.694122 4.223440 32 H 6.596907 7.811435 9.860508 10.016238 11.359707 33 H 4.653271 5.286626 6.634085 7.234617 8.680098 34 H 3.870447 4.582422 6.217934 6.558622 7.926478 35 H 6.000604 7.046103 9.119515 8.855533 9.882842 36 H 1.085226 2.090594 4.460837 3.870372 4.926530 37 H 4.839509 3.488187 1.081611 2.236976 2.941647 38 H 6.209230 4.845873 2.713861 2.746346 2.166696 39 H 8.158386 6.875997 5.058447 4.652970 3.404579 40 H 6.950943 6.187929 5.914538 4.624443 3.405366 41 H 4.472446 3.771627 4.066812 2.666870 2.148453 42 H 2.698381 3.901782 6.112919 5.920507 7.114289 43 H 2.777340 3.505470 5.240652 5.412070 6.726013 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500416 13.749538 13.964537 12.959601 11.630846 33 H 9.535343 10.886243 11.441266 10.746810 9.377307 34 H 8.927089 10.207539 10.589845 9.768858 8.424967 35 H 11.122181 12.143752 12.059175 10.931336 9.791073 36 H 6.254355 7.325165 7.312273 6.219066 4.920528 37 H 2.886673 4.220065 5.268317 5.306642 4.317280 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320590 9.469711 9.576154 8.553792 7.267140 43 H 7.738678 8.987921 9.342320 8.528653 7.203501 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859950 4.163398 0.000000 34 H 11.975935 5.211650 3.837771 0.000000 35 H 13.263215 6.136678 7.332020 4.263156 0.000000 36 H 8.629116 6.780611 5.430800 4.509919 5.818791 37 H 6.600098 10.702227 7.246455 6.963595 10.042289 38 H 4.577257 12.504108 9.267389 8.838262 11.399845 39 H 2.671444 14.637274 11.605941 11.018130 13.107293 40 H 2.674208 13.299238 11.374072 10.289242 11.054631 41 H 4.595268 10.878929 8.945077 7.879063 8.937676 42 H 10.898833 4.583464 3.831372 4.534611 6.143607 43 H 10.716417 5.131479 2.763153 4.512170 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611108 2.214125 0.000000 39 H 8.327161 4.662697 2.451957 0.000000 40 H 6.541648 6.332072 4.959926 4.304430 0.000000 41 H 4.109047 4.800548 4.301304 4.958711 2.479728 42 H 2.672823 7.088569 8.495602 10.404702 8.888851 43 H 3.319246 6.071367 7.702975 9.812175 9.057420 41 42 43 41 H 0.000000 42 H 6.523323 0.000000 43 H 6.685881 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168474 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5276970760 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000062 0.000036 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2106 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1711 222. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000867 0.000000126 0.000000290 2 9 -0.000001281 -0.000001454 0.000000629 3 9 -0.000001313 -0.000000046 -0.000000529 4 8 0.000000077 -0.000000023 0.000000037 5 1 0.000000063 -0.000000355 0.000000322 6 7 -0.000000922 0.000000243 -0.000000604 7 7 -0.000001228 0.000000267 -0.000000737 8 7 -0.000000763 0.000000349 -0.000000611 9 7 0.000000401 0.000000160 0.000000027 10 7 0.000001735 0.000000444 0.000000346 11 6 -0.000001261 0.000000196 -0.000000691 12 6 -0.000000404 0.000000359 -0.000000431 13 6 -0.000000562 0.000000423 -0.000000552 14 6 -0.000000347 0.000000022 -0.000000160 15 6 -0.000000830 -0.000000427 0.000000005 16 6 -0.000000818 -0.000000737 0.000000273 17 6 -0.000001251 -0.000001046 0.000000355 18 6 -0.000001682 -0.000001110 0.000000220 19 6 -0.000001750 -0.000000809 -0.000000135 20 6 -0.000001241 -0.000000368 -0.000000210 21 6 -0.000000174 0.000000090 -0.000000211 22 6 0.000000300 0.000000067 0.000000111 23 6 0.000001269 0.000000188 0.000000332 24 6 0.000000905 0.000000178 0.000000289 25 6 0.000001096 0.000000275 0.000000233 26 6 0.000001629 0.000000333 0.000000382 27 6 0.000001776 0.000000376 0.000000454 28 6 0.000001435 0.000000333 0.000000289 29 6 0.000000909 0.000000296 0.000000158 30 6 0.000000763 0.000000183 0.000000090 31 6 0.000001585 0.000000425 0.000000403 32 1 -0.000001679 0.000000142 -0.000000818 33 1 -0.000000079 0.000000359 -0.000000318 34 1 -0.000000529 -0.000000770 0.000000409 35 1 -0.000002010 -0.000001425 0.000000320 36 1 -0.000000482 0.000000111 -0.000000265 37 1 0.000001646 0.000000198 0.000000506 38 1 0.000001902 0.000000342 0.000000532 39 1 0.000002200 0.000000431 0.000000574 40 1 0.000000619 0.000000272 0.000000049 41 1 0.000000336 0.000000181 -0.000000005 42 1 -0.000000770 0.000000526 -0.000000753 43 1 -0.000000134 0.000000678 -0.000000607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002200 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000021 Search for a local minimum. Step number 105 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 105 DE= -3.46D-11 DEPred=-7.95D-12 R= 4.35D+00 Trust test= 4.35D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 Eigenvalues --- 0.00085 0.00284 0.00407 0.00437 0.00644 Eigenvalues --- 0.01151 0.01517 0.01563 0.01690 0.01799 Eigenvalues --- 0.01809 0.01837 0.01933 0.02056 0.02073 Eigenvalues --- 0.02076 0.02114 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02196 0.02211 0.02219 0.02307 Eigenvalues --- 0.02402 0.02471 0.02498 0.02526 0.02551 Eigenvalues --- 0.02669 0.04006 0.04329 0.04777 0.05177 Eigenvalues --- 0.05522 0.06361 0.06579 0.07084 0.07295 Eigenvalues --- 0.07662 0.08405 0.09355 0.11961 0.12720 Eigenvalues --- 0.15219 0.15723 0.15811 0.15949 0.15959 Eigenvalues --- 0.15997 0.16007 0.16008 0.16037 0.16135 Eigenvalues --- 0.16217 0.16512 0.18798 0.21088 0.22040 Eigenvalues --- 0.22584 0.22971 0.23043 0.23643 0.23708 Eigenvalues --- 0.23831 0.24301 0.24770 0.24797 0.24945 Eigenvalues --- 0.25047 0.25294 0.25849 0.25940 0.26347 Eigenvalues --- 0.27528 0.29032 0.32182 0.33833 0.34304 Eigenvalues --- 0.34400 0.34790 0.34996 0.35235 0.35343 Eigenvalues --- 0.35369 0.35402 0.35449 0.35583 0.35787 Eigenvalues --- 0.35850 0.35956 0.36187 0.36793 0.40292 Eigenvalues --- 0.40772 0.41016 0.41374 0.42138 0.42492 Eigenvalues --- 0.43264 0.44421 0.44878 0.45649 0.45962 Eigenvalues --- 0.46483 0.46671 0.47150 0.47574 0.49024 Eigenvalues --- 0.49578 0.51209 0.51691 0.52415 0.52556 Eigenvalues --- 0.53653 0.54363 0.55374 0.55979 0.57202 Eigenvalues --- 0.60259 0.67470 1.26958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-8.76549844D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.45719306D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 -0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 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1.02222 D45 0.09492 -0.00000 0.00000 -0.00001 -0.00001 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00001 -0.00001 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22540 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 -0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00001 0.00001 -3.11467 D73 -3.06895 -0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00001 -0.00001 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00001 -0.00001 0.00250 D79 -3.08499 -0.00000 0.00000 -0.00008 -0.00008 -3.08507 D80 0.05692 -0.00000 0.00000 -0.00007 -0.00007 0.05684 D81 0.06758 -0.00000 0.00000 -0.00008 -0.00008 0.06751 D82 -3.07369 -0.00000 0.00000 -0.00008 -0.00008 -3.07377 D83 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00001 -0.00001 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00001 -0.00001 -3.13414 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00001 0.00001 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00414 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.112582D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197596 5.351219 7.723077 2 9 0 -0.351448 7.412370 1.488960 3 9 0 2.969377 10.153669 4.811157 4 8 0 2.744513 5.923782 5.048027 5 1 0 1.798227 5.735779 4.992922 6 7 0 5.145897 6.096536 1.610928 7 7 0 4.904095 8.155179 2.515770 8 7 0 4.750342 7.200314 3.458157 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116465 9.160993 15.935327 11 6 0 5.139595 7.442901 1.429930 12 6 0 4.892689 5.983002 2.900736 13 6 0 4.428731 7.546266 4.818428 14 6 0 2.933035 7.315288 5.139483 15 6 0 2.023389 8.094932 4.132478 16 6 0 1.200374 7.391773 3.247527 17 6 0 0.433755 8.101263 2.335459 18 6 0 0.406876 9.497957 2.325295 19 6 0 1.252939 10.178770 3.177281 20 6 0 2.057609 9.486808 4.038906 21 6 0 2.582354 7.838043 6.474529 22 6 0 2.215823 7.116935 7.596727 23 6 0 1.756147 5.499254 9.344249 24 6 0 1.640010 6.842446 9.726897 25 6 0 1.265422 7.317471 11.067666 26 6 0 1.061370 6.429073 12.131468 27 6 0 0.705746 6.899091 13.385325 28 6 0 0.549583 8.275700 13.592401 29 6 0 0.753459 9.173309 12.535721 30 6 0 1.108351 8.692879 11.286407 31 6 0 0.182253 8.764379 14.884819 32 1 0 5.319716 7.913524 0.472835 33 1 0 4.804478 5.067723 3.467802 34 1 0 1.182472 6.309103 3.206042 35 1 0 -0.322606 9.997886 1.688769 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593539 4.616946 9.948378 38 1 0 1.182591 5.360132 11.993158 39 1 0 0.549696 6.207021 14.205467 40 1 0 0.632237 10.238561 12.699484 41 1 0 1.267677 9.378802 10.462057 42 1 0 4.684201 8.594226 4.960696 43 1 0 5.018566 6.927924 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785880 4.439573 4.574099 0.966353 0.000000 6 N 6.826884 5.653945 5.607052 4.196444 4.772308 7 N 6.504104 5.406185 3.606368 4.006900 4.651471 8 N 5.303320 5.472747 3.704692 2.860170 3.635291 9 N 2.600210 7.603623 4.751535 4.200938 4.248524 10 N 9.343999 14.553708 11.586846 11.713156 11.624731 11 C 7.254942 5.491445 4.846731 4.597256 5.174351 12 C 5.560364 5.615796 4.974263 3.037931 3.743535 13 C 4.270033 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018850 2.345450 3.633508 2.789473 2.479142 17 C 6.300818 1.344499 4.095220 4.176009 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817268 19 C 6.697902 3.616276 2.369882 4.881537 4.830533 20 C 5.540380 4.075424 1.368355 3.766340 3.879129 21 C 2.809128 5.800370 2.877277 2.392822 2.688778 22 C 1.770325 6.631967 4.189152 2.863390 2.976874 23 C 1.686710 8.355091 6.609420 4.428839 4.357954 24 C 2.559289 8.494371 6.074201 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353435 6.299853 26 C 4.678321 10.780812 8.432085 7.298179 7.209886 27 C 6.056615 11.954272 9.446305 8.638191 8.542789 28 C 6.761472 12.167599 9.300130 9.129927 9.053251 29 C 6.313118 11.240670 8.095697 8.401743 8.354758 30 C 5.005045 9.988027 6.893925 7.018712 6.987727 31 C 8.185464 13.474487 10.544044 10.554461 10.470598 32 H 8.299341 5.783232 5.418799 5.614546 6.129816 33 H 4.998356 5.999730 5.571269 2.733753 3.436544 34 H 4.727751 2.553131 4.533223 2.445680 1.975043 35 H 8.022207 2.593386 4.539904 6.106567 5.794904 36 H 3.757855 6.092566 2.208854 3.374674 3.653033 37 H 2.419919 9.119163 7.677192 5.200577 5.084313 38 H 4.389067 10.812176 8.817695 7.140879 7.037288 39 H 6.743097 12.805252 10.473011 9.421049 9.308700 40 H 7.148503 11.603053 8.227705 9.034590 9.001426 41 H 4.958648 9.327641 5.952216 6.590139 6.592764 42 H 4.932651 6.229567 2.322681 3.301710 4.062093 43 H 3.922628 6.719989 3.883140 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387383 2.478443 3.777675 11.369095 15 C 4.483510 3.303913 2.948104 4.632349 12.042537 16 C 4.463547 3.851728 3.561361 5.553271 12.878061 17 C 5.171863 4.474300 4.550284 6.586838 13.652186 18 C 5.876931 4.697267 5.042642 6.827026 13.624258 19 C 5.854333 4.226518 4.602381 6.121896 12.871631 20 C 5.189080 3.492229 3.579963 5.031798 12.097833 21 C 5.767081 4.600308 3.769001 2.378978 9.926757 22 C 6.742132 5.841308 4.853709 1.340050 8.896628 23 C 8.464716 7.974436 6.819449 2.304577 7.768997 24 C 8.872237 8.023582 7.007091 1.339337 6.856053 25 C 10.294595 9.331485 8.370365 2.436388 5.385379 26 C 11.290514 10.497981 9.456724 3.715768 4.829081 27 C 12.609341 11.719689 10.723719 4.856651 3.506385 28 C 13.016549 11.902438 11.022963 5.057336 2.591653 29 C 12.170093 10.893291 10.112860 4.213147 3.509165 30 C 10.800819 9.571879 8.762040 2.828601 4.830296 31 C 14.420518 13.253689 12.404931 6.455272 1.161939 32 H 2.151026 2.098744 3.121699 8.959283 16.437668 33 H 2.150117 3.232440 2.133300 6.588494 14.014625 34 H 4.277653 4.211288 3.686125 5.762596 13.109356 35 H 6.717970 5.603384 6.057388 7.740380 14.272606 36 H 6.272696 4.752951 4.177879 2.555496 9.723017 37 H 9.182675 8.872572 7.665648 3.341613 7.708179 38 H 11.137360 10.558540 9.431933 4.075385 5.628035 39 H 13.407449 12.625574 11.581741 5.820454 3.487425 40 H 12.668290 11.238206 10.563704 4.851490 3.491761 41 H 10.205702 8.824073 8.119690 2.464675 5.649777 42 H 4.203875 2.493748 2.050606 4.786082 11.992087 43 H 3.978747 3.228536 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259941 1.547105 0.000000 15 C 4.176080 3.769657 2.560710 1.565043 0.000000 16 C 4.338633 3.967126 3.593590 2.566605 1.398186 17 C 4.837185 4.968768 4.736348 3.837540 2.399219 18 C 5.236752 5.727875 5.118607 4.366370 2.801340 19 C 5.064020 5.561359 4.439492 3.856486 2.418341 20 C 4.525809 4.648630 3.161578 2.587111 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523019 3.577742 2.567447 3.604793 23 C 8.823940 7.182671 5.640569 4.728964 5.828509 24 C 9.024816 7.610193 5.689060 4.789557 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019672 26 C 11.497072 10.004218 8.128210 7.292212 8.227053 27 C 12.762689 11.326797 9.363290 8.551488 9.422389 28 C 13.026414 11.765659 9.620939 8.834877 9.575747 29 C 12.065285 10.961032 8.701237 7.931402 8.566803 30 C 10.722104 9.590836 7.360327 6.558346 7.236957 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275580 4.928658 33 H 3.147490 1.080315 2.847551 3.368733 4.164161 34 H 4.483179 3.737012 3.829956 2.795546 2.180507 35 H 6.035776 6.692343 6.195193 5.450043 3.885440 36 H 5.947798 5.249885 2.898852 2.193792 2.665981 37 H 9.650103 7.900618 6.552528 5.674572 6.790129 38 H 11.470728 9.839966 8.172721 7.338907 8.365188 39 H 13.631174 12.112337 10.244853 9.439313 10.353796 40 H 12.455313 11.501160 9.152752 8.425723 8.940024 41 H 10.015926 9.046863 6.723169 5.946536 6.502537 42 H 3.741556 3.332475 1.087991 2.175829 2.831106 43 H 4.104066 2.768328 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970329 4.256547 2.987649 22 C 4.474618 5.641419 6.060491 5.462003 4.277782 23 C 6.407849 7.592253 8.189986 7.757743 6.643653 24 C 6.517459 7.594276 7.959653 7.360595 6.286516 25 C 7.820762 8.806670 9.051004 8.393174 7.398449 26 C 8.937030 9.957505 10.295991 9.709500 8.708145 27 C 10.161808 11.118396 11.365197 10.735916 9.791801 28 C 10.402945 11.258889 11.334106 10.610896 9.747316 29 C 9.468059 10.261425 10.221464 9.425542 8.602032 30 C 8.144012 8.995808 9.024508 8.245405 7.352393 31 C 11.762107 12.569383 12.582934 11.841170 11.030534 32 H 4.994009 5.232326 5.484345 5.383683 5.082660 33 H 4.294100 5.439465 6.345959 6.230620 5.234478 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854260 4.841903 3.891406 2.682007 37 H 7.263308 8.452343 9.129285 8.769131 7.671557 38 H 8.978527 10.067060 10.544710 10.047085 9.003624 39 H 11.040990 12.020761 12.328388 11.742667 10.788409 40 H 9.887692 10.583971 10.403032 9.542599 8.809223 41 H 7.483465 8.268562 8.183035 7.328583 6.472443 42 H 4.064221 5.020078 5.104663 4.179104 2.923249 43 H 4.457163 5.692980 6.160356 5.490159 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222354 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216440 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793529 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596908 7.811437 9.860513 10.016243 11.359711 33 H 4.653269 5.286627 6.634092 7.234623 8.680105 34 H 3.870444 4.582415 6.217922 6.558609 7.926464 35 H 6.000602 7.046096 9.119500 8.855516 9.882822 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845878 2.713861 2.746348 2.166697 39 H 8.158390 6.876000 5.058448 4.652971 3.404579 40 H 6.950935 6.187925 5.914542 4.624443 3.405366 41 H 4.472437 3.771622 4.066815 2.666869 2.148453 42 H 2.698382 3.901787 6.112928 5.920516 7.114298 43 H 2.777341 3.505477 5.240666 5.412083 6.726026 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500433 13.749553 13.964539 12.959591 11.630836 33 H 9.535367 10.886266 11.441274 10.746802 9.377297 34 H 8.927054 10.207506 10.589830 9.768861 8.424974 35 H 11.122130 12.143701 12.059149 10.931341 9.791085 36 H 6.254360 7.325168 7.312270 6.219057 4.920520 37 H 2.886674 4.220068 5.268323 5.306649 4.317287 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320623 9.469740 9.576161 8.553776 7.267122 43 H 7.738722 8.987959 9.342332 8.528638 7.203482 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859957 4.163398 0.000000 34 H 11.975920 5.211658 3.837769 0.000000 35 H 13.263188 6.136682 7.332016 4.263156 0.000000 36 H 8.629112 6.780611 5.430798 4.509918 5.818790 37 H 6.600104 10.702231 7.246461 6.963582 10.042274 38 H 4.577256 12.504138 9.267430 8.838210 11.399773 39 H 2.671444 14.637296 11.605974 11.018085 13.107223 40 H 2.674208 13.299218 11.374054 10.289258 11.054659 41 H 4.595268 10.878907 8.945052 7.879090 8.937720 42 H 10.898839 4.583463 3.831373 4.534612 6.143606 43 H 10.716428 5.131478 2.763155 4.512172 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611118 2.214120 0.000000 39 H 8.327167 4.662698 2.451956 0.000000 40 H 6.541635 6.332080 4.959925 4.304430 0.000000 41 H 4.109031 4.800555 4.301304 4.958711 2.479728 42 H 2.672822 7.088577 8.495655 10.404743 8.888818 43 H 3.319244 6.071379 7.703046 9.812230 9.057386 41 42 43 41 H 0.000000 42 H 6.523279 0.000000 43 H 6.685834 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278605060 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 4.00D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 765 617. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2356 1523. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000885 0.000000161 0.000000321 2 9 -0.000001272 -0.000001454 0.000000604 3 9 -0.000001353 -0.000000097 -0.000000598 4 8 0.000000129 -0.000000042 0.000000048 5 1 0.000000037 -0.000000338 0.000000337 6 7 -0.000000718 0.000000246 -0.000000583 7 7 -0.000001272 0.000000238 -0.000000797 8 7 -0.000000638 0.000000293 -0.000000582 9 7 0.000000457 0.000000117 -0.000000017 10 7 0.000001758 0.000000438 0.000000343 11 6 -0.000001362 0.000000277 -0.000000745 12 6 -0.000000611 0.000000377 -0.000000386 13 6 -0.000000543 0.000000376 -0.000000456 14 6 -0.000000405 0.000000077 -0.000000155 15 6 -0.000000720 -0.000000531 0.000000099 16 6 -0.000000887 -0.000000700 0.000000182 17 6 -0.000001283 -0.000001091 0.000000391 18 6 -0.000001660 -0.000001201 0.000000145 19 6 -0.000001727 -0.000000691 -0.000000091 20 6 -0.000001203 -0.000000277 -0.000000108 21 6 -0.000000190 0.000000022 -0.000000233 22 6 0.000000298 0.000000154 0.000000091 23 6 0.000001207 0.000000197 0.000000298 24 6 0.000000864 0.000000185 0.000000352 25 6 0.000001122 0.000000292 0.000000230 26 6 0.000001656 0.000000342 0.000000366 27 6 0.000001808 0.000000473 0.000000471 28 6 0.000001463 0.000000308 0.000000237 29 6 0.000000861 0.000000261 0.000000211 30 6 0.000000740 0.000000145 0.000000081 31 6 0.000001547 0.000000431 0.000000388 32 1 -0.000001662 0.000000138 -0.000000842 33 1 -0.000000088 0.000000363 -0.000000316 34 1 -0.000000543 -0.000000779 0.000000410 35 1 -0.000002058 -0.000001403 0.000000306 36 1 -0.000000485 0.000000100 -0.000000266 37 1 0.000001650 0.000000193 0.000000532 38 1 0.000001946 0.000000321 0.000000500 39 1 0.000002216 0.000000428 0.000000582 40 1 0.000000602 0.000000259 0.000000041 41 1 0.000000315 0.000000185 -0.000000024 42 1 -0.000000748 0.000000535 -0.000000746 43 1 -0.000000129 0.000000672 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002216 RMS 0.000000775 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 0.000000032 Search for a local minimum. Step number 106 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 106 DE= 3.87D-11 DEPred=-1.11D-11 R=-3.47D+00 Trust test=-3.47D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00075 0.00275 0.00433 0.00436 0.00651 Eigenvalues --- 0.01151 0.01516 0.01563 0.01688 0.01800 Eigenvalues --- 0.01828 0.01838 0.01955 0.02062 0.02073 Eigenvalues --- 0.02076 0.02111 0.02138 0.02144 0.02178 Eigenvalues --- 0.02185 0.02195 0.02211 0.02219 0.02308 Eigenvalues --- 0.02397 0.02467 0.02496 0.02518 0.02554 Eigenvalues --- 0.02690 0.04022 0.04337 0.04779 0.05176 Eigenvalues --- 0.05526 0.06365 0.06589 0.07015 0.07319 Eigenvalues --- 0.07642 0.08461 0.09378 0.11811 0.12707 Eigenvalues --- 0.15187 0.15738 0.15831 0.15950 0.15963 Eigenvalues --- 0.15997 0.16008 0.16010 0.16041 0.16141 Eigenvalues --- 0.16217 0.16546 0.18822 0.21066 0.22042 Eigenvalues --- 0.22583 0.22984 0.23048 0.23654 0.23787 Eigenvalues --- 0.23850 0.24328 0.24754 0.24821 0.24968 Eigenvalues --- 0.25058 0.25292 0.25847 0.25941 0.26350 Eigenvalues --- 0.27565 0.29047 0.32235 0.33901 0.34350 Eigenvalues --- 0.34407 0.34763 0.34995 0.35238 0.35345 Eigenvalues --- 0.35370 0.35402 0.35450 0.35586 0.35814 Eigenvalues --- 0.35854 0.35970 0.36299 0.36748 0.40274 Eigenvalues --- 0.40755 0.41121 0.41387 0.42168 0.42491 Eigenvalues --- 0.43262 0.44412 0.44962 0.45650 0.46054 Eigenvalues --- 0.46546 0.46669 0.47169 0.47559 0.49037 Eigenvalues --- 0.49642 0.51220 0.51732 0.52446 0.52679 Eigenvalues --- 0.53700 0.54347 0.55331 0.55964 0.57191 Eigenvalues --- 0.60229 0.67483 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.56646693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45927 0.54073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 0.00000 3.34543 R2 3.18742 -0.00000 -0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 -0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 -0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 -0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 -0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 -0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 -0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 -0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 -0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 -0.00000 0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 1.78530 A5 1.91596 -0.00000 -0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 -0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 -0.00000 0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 -0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 -0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 -0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 -0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 -0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 -0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 -0.00000 -0.00000 -0.00000 1.95295 A23 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3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 -0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 -0.00000 -0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 -0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 -0.00000 -0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 -0.00000 -0.00000 -0.00000 -0.04451 D71 0.08478 0.00000 -0.00000 0.00000 -0.00000 0.08477 D72 -3.11467 -0.00000 -0.00000 0.00000 -0.00000 -3.11467 D73 -3.06895 0.00000 -0.00000 0.00000 -0.00000 -3.06895 D74 0.01479 0.00000 -0.00000 0.00000 -0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D76 3.13654 0.00000 -0.00000 -0.00000 -0.00000 3.13654 D77 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-0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D97 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 -0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.211278D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197582 5.351219 7.723074 2 9 0 -0.351442 7.412391 1.488950 3 9 0 2.969389 10.153668 4.811159 4 8 0 2.744500 5.923782 5.048024 5 1 0 1.798214 5.735785 4.992919 6 7 0 5.145897 6.096525 1.610932 7 7 0 4.904097 8.155168 2.515774 8 7 0 4.750341 7.200304 3.458161 9 7 0 1.890979 7.721232 8.747829 10 7 0 -0.116459 9.160989 15.935330 11 6 0 5.139598 7.442890 1.429934 12 6 0 4.892685 5.982992 2.900740 13 6 0 4.428729 7.546256 4.818431 14 6 0 2.933031 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132476 16 6 0 1.200374 7.391784 3.247522 17 6 0 0.433761 8.101279 2.335453 18 6 0 0.406888 9.497973 2.325292 19 6 0 1.252953 10.178780 3.177281 20 6 0 2.057618 9.486813 4.038907 21 6 0 2.582350 7.838042 6.474528 22 6 0 2.215816 7.116936 7.596725 23 6 0 1.756136 5.499255 9.344247 24 6 0 1.640006 6.842447 9.726896 25 6 0 1.265420 7.317472 11.067666 26 6 0 1.061414 6.429076 12.131478 27 6 0 0.705792 6.899093 13.385337 28 6 0 0.549585 8.275699 13.592402 29 6 0 0.753416 9.173305 12.535712 30 6 0 1.108306 8.692877 11.286397 31 6 0 0.182258 8.764376 14.884821 32 1 0 5.319722 7.913512 0.472839 33 1 0 4.804472 5.067713 3.467806 34 1 0 1.182467 6.309114 3.206035 35 1 0 -0.322591 9.997907 1.688766 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593521 4.616947 9.948375 38 1 0 1.182674 5.360138 11.993177 39 1 0 0.549779 6.207025 14.205487 40 1 0 0.632160 10.238555 12.699467 41 1 0 1.267598 9.378797 10.462038 42 1 0 4.684206 8.594214 4.960701 43 1 0 5.018559 6.927909 5.499763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043454 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439575 4.574098 0.966353 0.000000 6 N 6.826882 5.653947 5.607054 4.196445 4.772311 7 N 6.504101 5.406180 3.606368 4.006898 4.651470 8 N 5.303317 5.472747 3.704693 2.860170 3.635293 9 N 2.600210 7.603628 4.751535 4.200939 4.248524 10 N 9.343998 14.553718 11.586848 11.713157 11.624730 11 C 7.254940 5.491442 4.846731 4.597255 5.174352 12 C 5.560362 5.615799 4.974265 3.037933 3.743538 13 C 4.270030 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018853 2.345450 3.633507 2.789473 2.479144 17 C 6.300821 1.344499 4.095220 4.176008 3.810435 18 C 7.038338 2.371536 3.629860 5.064834 4.817269 19 C 6.697903 3.616276 2.369882 4.881536 4.830533 20 C 5.540381 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800371 2.877276 2.392823 2.688777 22 C 1.770325 6.631970 4.189152 2.863390 2.976873 23 C 1.686710 8.355097 6.609419 4.428839 4.357955 24 C 2.559289 8.494378 6.074201 4.894456 4.864183 25 C 3.990160 9.714682 7.077528 6.353436 6.299854 26 C 4.678320 10.780838 8.432083 7.298180 7.209893 27 C 6.056614 11.954298 9.446304 8.638192 8.542795 28 C 6.761471 12.167609 9.300132 9.129927 9.053250 29 C 6.313117 11.240662 8.095701 8.401743 8.354752 30 C 5.005045 9.988016 6.893928 7.018712 6.987720 31 C 8.185463 13.474497 10.544046 10.554461 10.470597 32 H 8.299338 5.783226 5.418799 5.614545 6.129816 33 H 4.998355 5.999736 5.571271 2.733757 3.436550 34 H 4.727754 2.553131 4.533223 2.445680 1.975046 35 H 8.022209 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419920 9.119170 7.677192 5.200578 5.084313 38 H 4.389066 10.812217 8.817690 7.140878 7.037301 39 H 6.743096 12.805289 10.473009 9.421049 9.308709 40 H 7.148502 11.603032 8.227712 9.034590 9.001416 41 H 4.958647 9.327612 5.952223 6.590138 6.592750 42 H 4.932648 6.229567 2.322682 3.301710 4.062094 43 H 3.922623 6.719989 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035554 0.000000 10 N 15.565080 14.363223 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798542 14.321025 13 C 3.592228 2.428781 1.439948 4.680915 12.118232 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483512 3.303910 2.948105 4.632351 12.042541 16 C 4.463549 3.851724 3.561361 5.553274 12.878067 17 C 5.171866 4.474296 4.550284 6.586842 13.652193 18 C 5.876935 4.697265 5.042644 6.827029 13.624265 19 C 5.854337 4.226517 4.602383 6.121897 12.871636 20 C 5.189083 3.492228 3.579964 5.031799 12.097837 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841306 4.853708 1.340050 8.896628 23 C 8.464714 7.974433 6.819446 2.304577 7.768995 24 C 8.872235 8.023579 7.007089 1.339337 6.856053 25 C 10.294593 9.331483 8.370363 2.436388 5.385378 26 C 11.290504 10.497970 9.456712 3.715767 4.829081 27 C 12.609332 11.719680 10.723709 4.856651 3.506385 28 C 13.016548 11.902437 11.022961 5.057337 2.591653 29 C 12.170098 10.893297 10.112867 4.213149 3.509165 30 C 10.800825 9.571886 8.762047 2.828603 4.830296 31 C 14.420516 13.253688 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762600 13.109362 35 H 6.717976 5.603382 6.057390 7.740382 14.272614 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872569 7.665646 3.341613 7.708176 38 H 11.137343 10.558520 9.431912 4.075382 5.628036 39 H 13.407436 12.625560 11.581725 5.820453 3.487425 40 H 12.668301 11.238218 10.563717 4.851492 3.491760 41 H 10.205714 8.824088 8.119706 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786079 11.992085 43 H 3.978746 3.228538 2.077084 4.578324 11.842978 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967129 3.593590 2.566605 1.398186 17 C 4.837183 4.968772 4.736348 3.837539 2.399219 18 C 5.236752 5.727880 5.118607 4.366369 2.801340 19 C 5.064022 5.561363 4.439494 3.856486 2.418341 20 C 4.525810 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577740 2.567447 3.604794 23 C 8.823938 7.182669 5.640566 4.728964 5.828511 24 C 9.024814 7.610191 5.689056 4.789557 5.745716 25 C 10.388015 9.035296 7.007982 6.158270 7.019675 26 C 11.497062 10.004207 8.128196 7.292210 8.227061 27 C 12.762680 11.326787 9.363277 8.551487 9.422396 28 C 13.026412 11.765656 9.620936 8.834877 9.575750 29 C 12.065291 10.961038 8.701244 7.931404 8.566802 30 C 10.722110 9.590842 7.360335 6.558349 7.236954 31 C 14.399845 13.173551 10.993114 10.229284 10.929358 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483175 3.737015 3.829955 2.795546 2.180507 35 H 6.035777 6.692348 6.195194 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552525 5.674573 6.790131 38 H 11.470710 9.839946 8.172697 7.338902 8.365199 39 H 13.631161 12.112322 10.244834 9.439311 10.353806 40 H 12.455324 11.501171 9.152767 8.425726 8.940020 41 H 10.015939 9.046877 6.723189 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474621 5.641421 6.060492 5.462003 4.277782 23 C 6.407853 7.592258 8.189990 7.757745 6.643654 24 C 6.517464 7.594282 7.959657 7.360597 6.286517 25 C 7.820768 8.806676 9.051009 8.393177 7.398451 26 C 8.937046 9.957525 10.296010 9.709512 8.708151 27 C 10.161823 11.118416 11.365215 10.735927 9.791807 28 C 10.402950 11.258896 11.334112 10.610900 9.747319 29 C 9.468055 10.261418 10.221457 9.425537 8.602031 30 C 8.144006 8.995799 9.024499 8.245399 7.352391 31 C 11.762113 12.569391 12.582941 11.841175 11.030537 32 H 4.994006 5.232323 5.484344 5.383684 5.082661 33 H 4.294106 5.439472 6.345966 6.230625 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891404 2.682006 37 H 7.263313 8.452348 9.129289 8.769132 7.671558 38 H 8.978551 10.067092 10.544739 10.047102 9.003632 39 H 11.041011 12.020789 12.328414 11.742684 10.788418 40 H 9.887681 10.583954 10.403015 9.542588 8.809219 41 H 7.483447 8.268538 8.183011 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457162 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776261 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359709 33 H 4.653271 5.286628 6.634089 7.234621 8.680102 34 H 3.870445 4.582418 6.217927 6.558614 7.926469 35 H 6.000601 7.046097 9.119504 8.855521 9.882827 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472442 3.771625 4.066814 2.666870 2.148453 42 H 2.698382 3.901785 6.112924 5.920512 7.114294 43 H 2.777341 3.505475 5.240660 5.412078 6.726021 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500424 13.749546 13.964538 12.959597 11.630842 33 H 9.535356 10.886255 11.441271 10.746807 9.377304 34 H 8.927070 10.207521 10.589836 9.768857 8.424968 35 H 11.122152 12.143722 12.059156 10.931331 9.791072 36 H 6.254357 7.325166 7.312272 6.219062 4.920524 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320606 9.469725 9.576158 8.553786 7.267133 43 H 7.738700 8.987940 9.342327 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975926 5.211653 3.837775 0.000000 35 H 13.263195 6.136682 7.332023 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600101 10.702229 7.246459 6.963587 10.042278 38 H 4.577257 12.504122 9.267410 8.838236 11.399807 39 H 2.671444 14.637285 11.605958 11.018107 13.107255 40 H 2.674208 13.299229 11.374065 10.289247 11.054636 41 H 4.595268 10.878919 8.945066 7.879073 8.937690 42 H 10.898837 4.583465 3.831372 4.534613 6.143608 43 H 10.716424 5.131479 2.763152 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541642 6.332076 4.959925 4.304430 0.000000 41 H 4.109039 4.800551 4.301304 4.958711 2.479728 42 H 2.672823 7.088573 8.495627 10.404722 8.888837 43 H 3.319246 6.071374 7.703009 9.812202 9.057406 41 42 43 41 H 0.000000 42 H 6.523304 0.000000 43 H 6.685861 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168471 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277986175 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 47. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2024 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2262 2141. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000882 0.000000114 0.000000274 2 9 -0.000001275 -0.000001449 0.000000638 3 9 -0.000001275 -0.000000004 -0.000000507 4 8 0.000000055 -0.000000052 0.000000073 5 1 0.000000086 -0.000000357 0.000000322 6 7 -0.000000841 0.000000246 -0.000000553 7 7 -0.000001249 0.000000264 -0.000000735 8 7 -0.000000725 0.000000369 -0.000000589 9 7 0.000000410 0.000000167 0.000000042 10 7 0.000001735 0.000000445 0.000000355 11 6 -0.000001301 0.000000205 -0.000000707 12 6 -0.000000498 0.000000328 -0.000000462 13 6 -0.000000501 0.000000424 -0.000000557 14 6 -0.000000353 0.000000024 -0.000000173 15 6 -0.000000849 -0.000000415 -0.000000046 16 6 -0.000000822 -0.000000743 0.000000276 17 6 -0.000001265 -0.000001073 0.000000370 18 6 -0.000001698 -0.000001111 0.000000196 19 6 -0.000001729 -0.000000770 -0.000000134 20 6 -0.000001295 -0.000000417 -0.000000215 21 6 -0.000000176 0.000000075 -0.000000146 22 6 0.000000306 0.000000091 0.000000059 23 6 0.000001232 0.000000170 0.000000362 24 6 0.000000919 0.000000190 0.000000219 25 6 0.000001100 0.000000258 0.000000257 26 6 0.000001623 0.000000317 0.000000432 27 6 0.000001788 0.000000394 0.000000448 28 6 0.000001425 0.000000351 0.000000324 29 6 0.000000900 0.000000273 0.000000164 30 6 0.000000743 0.000000245 0.000000118 31 6 0.000001603 0.000000398 0.000000315 32 1 -0.000001676 0.000000146 -0.000000814 33 1 -0.000000078 0.000000362 -0.000000326 34 1 -0.000000520 -0.000000760 0.000000400 35 1 -0.000002002 -0.000001420 0.000000314 36 1 -0.000000478 0.000000096 -0.000000271 37 1 0.000001647 0.000000206 0.000000518 38 1 0.000001918 0.000000340 0.000000517 39 1 0.000002204 0.000000432 0.000000564 40 1 0.000000618 0.000000266 0.000000039 41 1 0.000000331 0.000000176 -0.000000007 42 1 -0.000000783 0.000000516 -0.000000743 43 1 -0.000000140 0.000000685 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 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 107 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 107 DE= -1.82D-11 DEPred=-1.21D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00079 0.00277 0.00413 0.00438 0.00642 Eigenvalues --- 0.01147 0.01518 0.01564 0.01692 0.01799 Eigenvalues --- 0.01812 0.01838 0.01933 0.02056 0.02072 Eigenvalues --- 0.02076 0.02113 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02195 0.02211 0.02219 0.02309 Eigenvalues --- 0.02403 0.02472 0.02493 0.02525 0.02561 Eigenvalues --- 0.02668 0.04009 0.04332 0.04779 0.05180 Eigenvalues --- 0.05522 0.06350 0.06584 0.07120 0.07340 Eigenvalues --- 0.07661 0.08460 0.09361 0.11974 0.12723 Eigenvalues --- 0.15246 0.15733 0.15801 0.15949 0.15959 Eigenvalues --- 0.15997 0.16007 0.16008 0.16038 0.16137 Eigenvalues --- 0.16214 0.16513 0.18795 0.21161 0.22041 Eigenvalues --- 0.22592 0.22971 0.23053 0.23647 0.23733 Eigenvalues --- 0.23819 0.24314 0.24769 0.24804 0.24949 Eigenvalues --- 0.25048 0.25300 0.25849 0.25950 0.26339 Eigenvalues --- 0.27533 0.29038 0.32243 0.33880 0.34319 Eigenvalues --- 0.34388 0.34739 0.34996 0.35231 0.35344 Eigenvalues --- 0.35369 0.35401 0.35450 0.35581 0.35790 Eigenvalues --- 0.35852 0.35961 0.36217 0.36700 0.40201 Eigenvalues --- 0.40724 0.41061 0.41389 0.42138 0.42491 Eigenvalues --- 0.43242 0.44426 0.44902 0.45651 0.46002 Eigenvalues --- 0.46494 0.46670 0.47164 0.47594 0.48998 Eigenvalues --- 0.49616 0.51228 0.51684 0.52413 0.52550 Eigenvalues --- 0.53671 0.54285 0.55312 0.55973 0.57176 Eigenvalues --- 0.60231 0.67446 1.26948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.49183503D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.89067020D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76747 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 0.00000 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1.02222 D45 0.09492 -0.00000 0.00000 -0.00000 -0.00000 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00000 -0.00000 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00000 -0.00000 2.22540 D50 -0.90387 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 -0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 -0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11467 -0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 -0.00000 0.00000 -0.00000 -0.00000 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00003 -0.00003 -3.08506 D80 0.05688 -0.00000 0.00000 -0.00003 -0.00003 0.05685 D81 0.06755 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-0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.201166D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197594 5.351219 7.723076 2 9 0 -0.351448 7.412373 1.488960 3 9 0 2.969380 10.153668 4.811157 4 8 0 2.744512 5.923782 5.048026 5 1 0 1.798226 5.735780 4.992922 6 7 0 5.145898 6.096535 1.610928 7 7 0 4.904094 8.155177 2.515770 8 7 0 4.750342 7.200313 3.458158 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116464 9.160993 15.935327 11 6 0 5.139595 7.442900 1.429930 12 6 0 4.892690 5.983001 2.900736 13 6 0 4.428732 7.546264 4.818428 14 6 0 2.933035 7.315288 5.139483 15 6 0 2.023390 8.094932 4.132478 16 6 0 1.200374 7.391775 3.247527 17 6 0 0.433755 8.101265 2.335460 18 6 0 0.406876 9.497959 2.325296 19 6 0 1.252941 10.178771 3.177282 20 6 0 2.057611 9.486809 4.038907 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215822 7.116935 7.596727 23 6 0 1.756145 5.499254 9.344248 24 6 0 1.640009 6.842446 9.726897 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061375 6.429073 12.131469 27 6 0 0.705752 6.899092 13.385327 28 6 0 0.549583 8.275700 13.592400 29 6 0 0.753453 9.173308 12.535720 30 6 0 1.108344 8.692879 11.286405 31 6 0 0.182254 8.764379 14.884819 32 1 0 5.319716 7.913522 0.472835 33 1 0 4.804480 5.067722 3.467802 34 1 0 1.182471 6.309104 3.206041 35 1 0 -0.322606 9.997889 1.688772 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593535 4.616946 9.948377 38 1 0 1.182602 5.360133 11.993160 39 1 0 0.549707 6.207022 14.205470 40 1 0 0.632227 10.238561 12.699481 41 1 0 1.267666 9.378801 10.462054 42 1 0 4.684203 8.594224 4.960697 43 1 0 5.018566 6.927921 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043449 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439573 4.574098 0.966353 0.000000 6 N 6.826885 5.653947 5.607052 4.196445 4.772309 7 N 6.504104 5.406183 3.606367 4.006900 4.651471 8 N 5.303320 5.472748 3.704692 2.860170 3.635292 9 N 2.600210 7.603623 4.751535 4.200939 4.248524 10 N 9.343998 14.553708 11.586846 11.713157 11.624730 11 C 7.254942 5.491445 4.846730 4.597256 5.174351 12 C 5.560364 5.615799 4.974263 3.037932 3.743536 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018850 2.345450 3.633507 2.789473 2.479142 17 C 6.300817 1.344499 4.095220 4.176009 3.810434 18 C 7.038335 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881537 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392823 2.688777 22 C 1.770325 6.631966 4.189152 2.863390 2.976874 23 C 1.686710 8.355090 6.609420 4.428839 4.357954 24 C 2.559289 8.494370 6.074201 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353436 6.299853 26 C 4.678321 10.780814 8.432085 7.298180 7.209886 27 C 6.056615 11.954274 9.446304 8.638191 8.542790 28 C 6.761472 12.167599 9.300130 9.129927 9.053250 29 C 6.313117 11.240668 8.095697 8.401744 8.354757 30 C 5.005045 9.988024 6.893925 7.018712 6.987726 31 C 8.185464 13.474487 10.544044 10.554461 10.470597 32 H 8.299340 5.783231 5.418798 5.614546 6.129816 33 H 4.998358 5.999733 5.571269 2.733755 3.436546 34 H 4.727751 2.553131 4.533223 2.445680 1.975043 35 H 8.022206 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208854 3.374674 3.653033 37 H 2.419919 9.119162 7.677192 5.200578 5.084312 38 H 4.389067 10.812180 8.817694 7.140879 7.037290 39 H 6.743097 12.805256 10.473011 9.421049 9.308701 40 H 7.148503 11.603049 8.227706 9.034591 9.001425 41 H 4.958648 9.327636 5.952217 6.590139 6.592762 42 H 4.932651 6.229568 2.322681 3.301710 4.062094 43 H 3.922628 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523677 12 C 1.319322 2.206055 1.346414 6.798544 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387382 2.478443 3.777675 11.369095 15 C 4.483511 3.303912 2.948105 4.632349 12.042537 16 C 4.463549 3.851727 3.561362 5.553270 12.878061 17 C 5.171865 4.474299 4.550285 6.586837 13.652185 18 C 5.876933 4.697267 5.042643 6.827025 13.624256 19 C 5.854335 4.226518 4.602382 6.121895 12.871629 20 C 5.189081 3.492228 3.579963 5.031797 12.097833 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853710 1.340050 8.896628 23 C 8.464716 7.974436 6.819449 2.304577 7.768996 24 C 8.872237 8.023582 7.007092 1.339337 6.856053 25 C 10.294595 9.331485 8.370365 2.436388 5.385378 26 C 11.290513 10.497980 9.456723 3.715768 4.829081 27 C 12.609340 11.719688 10.723718 4.856651 3.506385 28 C 13.016550 11.902438 11.022963 5.057336 2.591653 29 C 12.170094 10.893292 10.112862 4.213147 3.509165 30 C 10.800820 9.571880 8.762041 2.828602 4.830296 31 C 14.420518 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437667 33 H 2.150118 3.232440 2.133300 6.588495 14.014625 34 H 4.277655 4.211287 3.686125 5.762596 13.109356 35 H 6.717974 5.603384 6.057389 7.740378 14.272604 36 H 6.272697 4.752950 4.177879 2.555496 9.723018 37 H 9.182676 8.872572 7.665648 3.341613 7.708179 38 H 11.137359 10.558537 9.431930 4.075384 5.628035 39 H 13.407448 12.625572 11.581739 5.820454 3.487425 40 H 12.668292 11.238207 10.563706 4.851490 3.491761 41 H 10.205704 8.824074 8.119692 2.464676 5.649777 42 H 4.203875 2.493749 2.050606 4.786081 11.992086 43 H 3.978747 3.228537 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769658 2.560710 1.565043 0.000000 16 C 4.338633 3.967128 3.593590 2.566605 1.398186 17 C 4.837185 4.968770 4.736349 3.837540 2.399219 18 C 5.236753 5.727878 5.118607 4.366369 2.801340 19 C 5.064022 5.561361 4.439493 3.856486 2.418341 20 C 4.525810 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523020 3.577742 2.567447 3.604792 23 C 8.823940 7.182672 5.640569 4.728964 5.828509 24 C 9.024816 7.610194 5.689060 4.789558 5.745714 25 C 10.388017 9.035299 7.007985 6.158270 7.019672 26 C 11.497071 10.004218 8.128208 7.292212 8.227053 27 C 12.762688 11.326796 9.363288 8.551488 9.422389 28 C 13.026413 11.765659 9.620939 8.834877 9.575746 29 C 12.065286 10.961033 8.701238 7.931402 8.566803 30 C 10.722105 9.590837 7.360328 6.558347 7.236956 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275579 4.928658 33 H 3.147490 1.080315 2.847551 3.368734 4.164163 34 H 4.483179 3.737014 3.829956 2.795546 2.180507 35 H 6.035778 6.692346 6.195194 5.450042 3.885440 36 H 5.947798 5.249886 2.898852 2.193792 2.665980 37 H 9.650103 7.900618 6.552528 5.674573 6.790129 38 H 11.470725 9.839964 8.172718 7.338906 8.365188 39 H 13.631173 12.112336 10.244850 9.439313 10.353797 40 H 12.455314 11.501162 9.152754 8.425723 8.940023 41 H 10.015927 9.046866 6.723172 5.946537 6.502535 42 H 3.741556 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768328 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474618 5.641418 6.060490 5.462002 4.277781 23 C 6.407849 7.592252 8.189985 7.757742 6.643652 24 C 6.517459 7.594275 7.959652 7.360593 6.286515 25 C 7.820762 8.806670 9.051003 8.393172 7.398448 26 C 8.937031 9.957506 10.295992 9.709499 8.708145 27 C 10.161809 11.118398 11.365197 10.735915 9.791801 28 C 10.402945 11.258888 11.334104 10.610894 9.747316 29 C 9.468058 10.261422 10.221461 9.425539 8.602031 30 C 8.144010 8.995805 9.024505 8.245402 7.352392 31 C 11.762107 12.569383 12.582933 11.841169 11.030533 32 H 4.994009 5.232326 5.484346 5.383684 5.082660 33 H 4.294103 5.439469 6.345963 6.230622 5.234480 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891404 2.682007 37 H 7.263308 8.452342 9.129283 8.769129 7.671556 38 H 8.978529 10.067063 10.544712 10.047085 9.003624 39 H 11.040992 12.020763 12.328389 11.742668 10.788409 40 H 9.887690 10.583967 10.403027 9.542595 8.809222 41 H 7.483462 8.268557 8.183030 7.328578 6.472441 42 H 4.064222 5.020079 5.104665 4.179105 2.923251 43 H 4.457163 5.692980 6.160357 5.490160 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596907 7.811437 9.860513 10.016243 11.359711 33 H 4.653270 5.286628 6.634093 7.234624 8.680106 34 H 3.870444 4.582415 6.217921 6.558609 7.926464 35 H 6.000600 7.046094 9.119498 8.855514 9.882820 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845877 2.713861 2.746347 2.166696 39 H 8.158390 6.875999 5.058448 4.652971 3.404579 40 H 6.950936 6.187925 5.914541 4.624443 3.405366 41 H 4.472438 3.771623 4.066815 2.666870 2.148453 42 H 2.698382 3.901786 6.112928 5.920515 7.114298 43 H 2.777342 3.505477 5.240666 5.412083 6.726026 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500432 13.749552 13.964539 12.959592 11.630837 33 H 9.535367 10.886265 11.441274 10.746803 9.377299 34 H 8.927055 10.207507 10.589830 9.768860 8.424973 35 H 11.122130 12.143700 12.059147 10.931336 9.791080 36 H 6.254359 7.325167 7.312270 6.219058 4.920520 37 H 2.886674 4.220067 5.268323 5.306648 4.317286 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320620 9.469738 9.576160 8.553777 7.267124 43 H 7.738719 8.987957 9.342332 8.528640 7.203484 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859958 4.163398 0.000000 34 H 11.975920 5.211657 3.837772 0.000000 35 H 13.263185 6.136684 7.332020 4.263156 0.000000 36 H 8.629113 6.780610 5.430799 4.509918 5.818789 37 H 6.600104 10.702231 7.246462 6.963582 10.042272 38 H 4.577256 12.504136 9.267429 8.838213 11.399774 39 H 2.671444 14.637295 11.605972 11.018087 13.107224 40 H 2.674208 13.299219 11.374056 10.289256 11.054652 41 H 4.595268 10.878909 8.945055 7.879087 8.937713 42 H 10.898839 4.583464 3.831373 4.534613 6.143608 43 H 10.716429 5.131479 2.763154 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611117 2.214121 0.000000 39 H 8.327166 4.662698 2.451956 0.000000 40 H 6.541636 6.332080 4.959925 4.304430 0.000000 41 H 4.109032 4.800554 4.301304 4.958711 2.479728 42 H 2.672822 7.088577 8.495651 10.404740 8.888820 43 H 3.319245 6.071379 7.703041 9.812227 9.057389 41 42 43 41 H 0.000000 42 H 6.523282 0.000000 43 H 6.685838 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278692628 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2490 1755. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1948 1832. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000884 0.000000141 0.000000284 2 9 -0.000001276 -0.000001451 0.000000623 3 9 -0.000001335 -0.000000066 -0.000000573 4 8 0.000000090 -0.000000042 0.000000056 5 1 0.000000063 -0.000000346 0.000000329 6 7 -0.000000777 0.000000235 -0.000000547 7 7 -0.000001261 0.000000276 -0.000000764 8 7 -0.000000683 0.000000320 -0.000000591 9 7 0.000000429 0.000000125 0.000000030 10 7 0.000001744 0.000000444 0.000000356 11 6 -0.000001336 0.000000238 -0.000000724 12 6 -0.000000556 0.000000340 -0.000000433 13 6 -0.000000510 0.000000407 -0.000000505 14 6 -0.000000375 0.000000006 -0.000000130 15 6 -0.000000777 -0.000000420 0.000000027 16 6 -0.000000874 -0.000000751 0.000000214 17 6 -0.000001285 -0.000001117 0.000000371 18 6 -0.000001685 -0.000001149 0.000000161 19 6 -0.000001695 -0.000000719 -0.000000080 20 6 -0.000001230 -0.000000320 -0.000000148 21 6 -0.000000187 0.000000051 -0.000000169 22 6 0.000000312 0.000000125 0.000000051 23 6 0.000001218 0.000000194 0.000000348 24 6 0.000000895 0.000000199 0.000000275 25 6 0.000001112 0.000000268 0.000000241 26 6 0.000001642 0.000000336 0.000000396 27 6 0.000001808 0.000000411 0.000000448 28 6 0.000001445 0.000000338 0.000000272 29 6 0.000000880 0.000000269 0.000000166 30 6 0.000000734 0.000000193 0.000000107 31 6 0.000001572 0.000000420 0.000000365 32 1 -0.000001670 0.000000143 -0.000000826 33 1 -0.000000082 0.000000369 -0.000000330 34 1 -0.000000528 -0.000000777 0.000000401 35 1 -0.000002039 -0.000001402 0.000000299 36 1 -0.000000481 0.000000093 -0.000000272 37 1 0.000001647 0.000000206 0.000000522 38 1 0.000001937 0.000000335 0.000000512 39 1 0.000002212 0.000000427 0.000000579 40 1 0.000000606 0.000000264 0.000000041 41 1 0.000000319 0.000000179 -0.000000015 42 1 -0.000000770 0.000000529 -0.000000745 43 1 -0.000000139 0.000000682 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000017 Search for a local minimum. Step number 108 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 108 DE= -3.18D-11 DEPred=-2.20D-12 R= 1.45D+01 Trust test= 1.45D+01 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00073 0.00272 0.00427 0.00437 0.00639 Eigenvalues --- 0.01151 0.01517 0.01564 0.01688 0.01799 Eigenvalues --- 0.01823 0.01838 0.01944 0.02059 0.02073 Eigenvalues --- 0.02076 0.02113 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02195 0.02211 0.02219 0.02309 Eigenvalues --- 0.02404 0.02470 0.02494 0.02521 0.02559 Eigenvalues --- 0.02686 0.04017 0.04348 0.04782 0.05169 Eigenvalues --- 0.05523 0.06340 0.06597 0.07001 0.07440 Eigenvalues --- 0.07659 0.08456 0.09367 0.11882 0.12704 Eigenvalues --- 0.15182 0.15741 0.15811 0.15952 0.15963 Eigenvalues --- 0.15997 0.16007 0.16008 0.16042 0.16141 Eigenvalues --- 0.16221 0.16544 0.18828 0.21063 0.22042 Eigenvalues --- 0.22590 0.22979 0.23058 0.23654 0.23762 Eigenvalues --- 0.23831 0.24322 0.24756 0.24819 0.24961 Eigenvalues --- 0.25054 0.25294 0.25849 0.25944 0.26369 Eigenvalues --- 0.27574 0.29045 0.32288 0.33866 0.34346 Eigenvalues --- 0.34397 0.34805 0.34999 0.35234 0.35344 Eigenvalues --- 0.35370 0.35401 0.35450 0.35585 0.35808 Eigenvalues --- 0.35854 0.35967 0.36273 0.36748 0.40309 Eigenvalues --- 0.40807 0.41087 0.41405 0.42148 0.42493 Eigenvalues --- 0.43273 0.44402 0.44955 0.45654 0.46058 Eigenvalues --- 0.46513 0.46669 0.47157 0.47581 0.49064 Eigenvalues --- 0.49613 0.51262 0.51720 0.52417 0.52616 Eigenvalues --- 0.53698 0.54297 0.55321 0.55973 0.57194 Eigenvalues --- 0.60296 0.67802 1.26959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-5.33384108D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.34508658D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 -0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00001 -0.00001 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 -0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.13685 0.00000 0.00000 0.00000 0.00000 3.13685 D10 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D11 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10648 -0.00000 0.00000 -0.00000 -0.00000 -3.10648 D14 0.00128 -0.00000 0.00000 0.00000 0.00000 0.00128 D15 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D16 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D17 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D18 3.10427 0.00000 0.00000 0.00000 0.00000 3.10428 D19 -0.03799 -0.00000 0.00000 0.00000 0.00000 -0.03799 D20 1.78242 -0.00000 0.00000 -0.00000 -0.00000 1.78242 D21 -0.33284 -0.00000 0.00000 -0.00000 -0.00000 -0.33284 D22 -2.41164 -0.00000 0.00000 -0.00000 -0.00000 -2.41164 D23 -1.31094 0.00000 0.00000 -0.00000 -0.00000 -1.31094 D24 2.85700 -0.00000 0.00000 -0.00000 -0.00000 2.85700 D25 0.77819 0.00000 0.00000 -0.00000 -0.00000 0.77819 D26 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00954 -0.00000 0.00000 -0.00000 -0.00000 -0.00954 D29 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 0.00000 0.00000 1.14619 D31 -0.96776 -0.00000 0.00000 0.00000 0.00000 -0.96776 D32 -3.01125 0.00000 0.00000 -0.00000 -0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 0.00000 0.00000 -3.04700 D34 1.12223 -0.00000 0.00000 0.00000 0.00000 1.12223 D35 -0.92126 0.00000 0.00000 -0.00000 -0.00000 -0.92126 D36 -0.95802 0.00000 0.00000 0.00000 0.00000 -0.95802 D37 -3.07197 -0.00000 0.00000 0.00000 0.00000 -3.07197 D38 1.16773 0.00000 0.00000 -0.00000 -0.00000 1.16773 D39 -0.04576 0.00000 0.00000 -0.00000 -0.00000 -0.04576 D40 -3.12752 0.00000 0.00000 -0.00000 -0.00000 -3.12752 D41 1.99850 -0.00000 0.00000 -0.00000 -0.00000 1.99850 D42 -1.08325 0.00000 0.00000 -0.00000 -0.00000 -1.08325 D43 -2.17921 -0.00000 0.00000 -0.00000 -0.00000 -2.17921 D44 1.02222 -0.00000 0.00000 -0.00000 -0.00000 1.02222 D45 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D82 -3.07376 0.00000 0.00000 0.00007 0.00007 -3.07369 D83 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00001 0.00001 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00001 -0.00001 3.13580 D94 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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 0.000045 0.000004 NO Predicted change in Energy=-8.135330D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197568 5.351220 7.723072 2 9 0 -0.351433 7.412407 1.488936 3 9 0 2.969394 10.153668 4.811162 4 8 0 2.744487 5.923782 5.048022 5 1 0 1.798199 5.735790 4.992916 6 7 0 5.145895 6.096517 1.610937 7 7 0 4.904102 8.155160 2.515780 8 7 0 4.750338 7.200296 3.458166 9 7 0 1.890974 7.721233 8.747830 10 7 0 -0.116449 9.160984 15.935336 11 6 0 5.139603 7.442882 1.429941 12 6 0 4.892678 5.982984 2.900744 13 6 0 4.428724 7.546249 4.818435 14 6 0 2.933023 7.315287 5.139482 15 6 0 2.023391 8.094941 4.132472 16 6 0 1.200376 7.391792 3.247514 17 6 0 0.433770 8.101291 2.335443 18 6 0 0.406903 9.497985 2.325281 19 6 0 1.252967 10.178788 3.177275 20 6 0 2.057625 9.486818 4.038905 21 6 0 2.582342 7.838042 6.474528 22 6 0 2.215807 7.116936 7.596724 23 6 0 1.756125 5.499256 9.344246 24 6 0 1.640001 6.842448 9.726896 25 6 0 1.265420 7.317472 11.067668 26 6 0 1.061455 6.429078 12.131489 27 6 0 0.705835 6.899094 13.385349 28 6 0 0.549590 8.275696 13.592406 29 6 0 0.753381 9.173301 12.535707 30 6 0 1.108269 8.692874 11.286390 31 6 0 0.182265 8.764373 14.884826 32 1 0 5.319733 7.913504 0.472846 33 1 0 4.804458 5.067705 3.467808 34 1 0 1.182465 6.309122 3.206026 35 1 0 -0.322570 9.997923 1.688752 36 1 0 2.599805 8.915537 6.602659 37 1 0 1.593506 4.616949 9.948374 38 1 0 1.182747 5.360143 11.993194 39 1 0 0.549854 6.207027 14.205507 40 1 0 0.632095 10.238548 12.699455 41 1 0 1.267530 9.378793 10.462024 42 1 0 4.684205 8.594206 4.960707 43 1 0 5.018549 6.927899 5.499768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043461 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785882 4.439577 4.574098 0.966353 0.000000 6 N 6.826880 5.653943 5.607055 4.196446 4.772314 7 N 6.504099 5.406176 3.606370 4.006899 4.651472 8 N 5.303314 5.472744 3.704694 2.860170 3.635294 9 N 2.600210 7.603638 4.751535 4.200939 4.248525 10 N 9.343997 14.553736 11.586851 11.713156 11.624732 11 C 7.254938 5.491437 4.846733 4.597256 5.174354 12 C 5.560359 5.615795 4.974266 3.037933 3.743540 13 C 4.270027 5.826953 2.988031 2.349843 3.198104 14 C 3.327670 4.911575 2.857538 1.407194 1.950415 15 C 4.522250 3.618553 2.365142 2.464171 2.521243 16 C 5.018859 2.345450 3.633508 2.789473 2.479146 17 C 6.300827 1.344499 4.095220 4.176008 3.810437 18 C 7.038344 2.371536 3.629860 5.064834 4.817270 19 C 6.697907 3.616276 2.369882 4.881536 4.830534 20 C 5.540383 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800373 2.877276 2.392822 2.688776 22 C 1.770326 6.631976 4.189151 2.863390 2.976874 23 C 1.686710 8.355109 6.609419 4.428839 4.357957 24 C 2.559288 8.494390 6.074200 4.894456 4.864184 25 C 3.990159 9.714697 7.077528 6.353435 6.299855 26 C 4.678320 10.780868 8.432081 7.298179 7.209900 27 C 6.056613 11.954328 9.446303 8.638191 8.542802 28 C 6.761470 12.167625 9.300133 9.129926 9.053252 29 C 6.313116 11.240663 8.095705 8.401743 8.354748 30 C 5.005044 9.988015 6.893932 7.018712 6.987715 31 C 8.185462 13.474514 10.544048 10.554461 10.470599 32 H 8.299336 5.783222 5.418801 5.614546 6.129818 33 H 4.998352 5.999732 5.571272 2.733757 3.436551 34 H 4.727760 2.553131 4.533223 2.445680 1.975048 35 H 8.022217 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092567 2.208852 3.374674 3.653031 37 H 2.419920 9.119181 7.677191 5.200578 5.084315 38 H 4.389064 10.812259 8.817685 7.140877 7.037313 39 H 6.743095 12.805328 10.473007 9.421049 9.308719 40 H 7.148502 11.603023 8.227718 9.034590 9.001409 41 H 4.958647 9.327595 5.952229 6.590138 6.592740 42 H 4.932644 6.229566 2.322684 3.301710 4.062094 43 H 3.922618 6.719987 3.883143 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010584 6.935826 6.035551 0.000000 10 N 15.565078 14.363221 13.535498 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011402 15.523674 12 C 1.319322 2.206055 1.346414 6.798540 14.321021 13 C 3.592228 2.428781 1.439948 4.680912 12.118229 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303909 2.948104 4.632355 12.042548 16 C 4.463546 3.851721 3.561359 5.553281 12.878078 17 C 5.171862 4.474293 4.550281 6.586850 13.652208 18 C 5.876931 4.697262 5.042641 6.827038 13.624282 19 C 5.854335 4.226515 4.602381 6.121904 12.871649 20 C 5.189083 3.492227 3.579964 5.031803 12.097845 21 C 5.767081 4.600306 3.769000 2.378978 9.926759 22 C 6.742131 5.841304 4.853706 1.340050 8.896628 23 C 8.464711 7.974430 6.819442 2.304578 7.768994 24 C 8.872232 8.023576 7.007085 1.339337 6.856052 25 C 10.294590 9.331480 8.370359 2.436389 5.385378 26 C 11.290494 10.497960 9.456700 3.715766 4.829081 27 C 12.609323 11.719671 10.723698 4.856650 3.506385 28 C 13.016545 11.902434 11.022957 5.057337 2.591653 29 C 12.170102 10.893302 10.112871 4.213150 3.509165 30 C 10.800829 9.571891 8.762052 2.828605 4.830296 31 C 14.420514 13.253686 12.404926 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959280 16.437666 33 H 2.150118 3.232440 2.133300 6.588492 14.014618 34 H 4.277650 4.211280 3.686121 5.762606 13.109372 35 H 6.717971 5.603378 6.057387 7.740392 14.272636 36 H 6.272698 4.752951 4.177880 2.555496 9.723021 37 H 9.182671 8.872566 7.665642 3.341612 7.708173 38 H 11.137327 10.558503 9.431892 4.075380 5.628036 39 H 13.407423 12.625546 11.581709 5.820452 3.487425 40 H 12.668309 11.238229 10.563727 4.851494 3.491760 41 H 10.205724 8.824100 8.119719 2.464681 5.649777 42 H 4.203875 2.493749 2.050607 4.786075 11.992081 43 H 3.978746 3.228537 2.077084 4.578319 11.842971 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769658 2.560709 1.565043 0.000000 16 C 4.338628 3.967126 3.593589 2.566605 1.398186 17 C 4.837179 4.968768 4.736347 3.837539 2.399219 18 C 5.236748 5.727877 5.118606 4.366369 2.801340 19 C 5.064020 5.561361 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832572 5.523018 3.577737 2.567447 3.604797 23 C 8.823935 7.182665 5.640561 4.728963 5.828515 24 C 9.024811 7.610187 5.689052 4.789557 5.745721 25 C 10.388013 9.035292 7.007977 6.158270 7.019680 26 C 11.497053 10.004196 8.128181 7.292208 8.227070 27 C 12.762672 11.326776 9.363265 8.551486 9.422406 28 C 13.026410 11.765653 9.620932 8.834878 9.575756 29 C 12.065295 10.961041 8.701249 7.931406 8.566804 30 C 10.722115 9.590846 7.360341 6.558351 7.236955 31 C 14.399843 13.173547 10.993110 10.229284 10.929364 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483172 3.737010 3.829954 2.795545 2.180507 35 H 6.035772 6.692344 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665981 37 H 9.650099 7.900612 6.552521 5.674572 6.790135 38 H 11.470695 9.839927 8.172674 7.338898 8.365210 39 H 13.631149 12.112307 10.244817 9.439308 10.353818 40 H 12.455333 11.501180 9.152778 8.425730 8.940019 41 H 10.015950 9.046888 6.723204 5.946544 6.502525 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670941 4.970331 4.256548 2.987649 22 C 4.474626 5.641427 6.060498 5.462008 4.277784 23 C 6.407861 7.592268 8.190000 7.757752 6.643658 24 C 6.517472 7.594292 7.959668 7.360605 6.286521 25 C 7.820777 8.806689 9.051022 8.393186 7.398456 26 C 8.937064 9.957550 10.296035 9.709529 8.708160 27 C 10.161841 11.118441 11.365240 10.735945 9.791817 28 C 10.402961 11.258910 11.334127 10.610912 9.747326 29 C 9.468057 10.261420 10.221460 9.425542 8.602034 30 C 8.144006 8.995798 9.024500 8.245401 7.352393 31 C 11.762124 12.569406 12.582957 11.841188 11.030545 32 H 4.994003 5.232319 5.484340 5.383681 5.082660 33 H 4.294103 5.439468 6.345963 6.230623 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263320 8.452358 9.129298 8.769139 7.671561 38 H 8.978576 10.067126 10.544772 10.047124 9.003642 39 H 11.041035 12.020821 12.328447 11.742706 10.788429 40 H 9.887676 10.583948 10.403010 9.542587 8.809221 41 H 7.483438 8.268525 8.182999 7.328559 6.472433 42 H 4.064221 5.020077 5.104664 4.179105 2.923251 43 H 4.457161 5.692978 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024906 4.729669 3.019248 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470387 5.546248 4.968855 3.756113 2.421037 30 C 5.104670 4.162194 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620880 5.694122 4.223440 32 H 6.596907 7.811435 9.860508 10.016238 11.359707 33 H 4.653271 5.286626 6.634085 7.234617 8.680098 34 H 3.870447 4.582422 6.217934 6.558622 7.926478 35 H 6.000604 7.046104 9.119515 8.855534 9.882843 36 H 1.085226 2.090594 4.460837 3.870372 4.926530 37 H 4.839509 3.488187 1.081611 2.236976 2.941647 38 H 6.209230 4.845873 2.713861 2.746346 2.166696 39 H 8.158386 6.875997 5.058447 4.652970 3.404579 40 H 6.950943 6.187929 5.914538 4.624443 3.405366 41 H 4.472446 3.771627 4.066812 2.666870 2.148453 42 H 2.698381 3.901782 6.112919 5.920506 7.114289 43 H 2.777340 3.505470 5.240652 5.412070 6.726013 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500416 13.749538 13.964537 12.959601 11.630846 33 H 9.535343 10.886244 11.441267 10.746810 9.377307 34 H 8.927089 10.207539 10.589846 9.768857 8.424967 35 H 11.122182 12.143753 12.059175 10.931336 9.791074 36 H 6.254355 7.325165 7.312273 6.219066 4.920528 37 H 2.886673 4.220065 5.268317 5.306642 4.317280 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320590 9.469711 9.576153 8.553792 7.267140 43 H 7.738678 8.987920 9.342320 8.528653 7.203501 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859950 4.163398 0.000000 34 H 11.975935 5.211651 3.837771 0.000000 35 H 13.263216 6.136677 7.332019 4.263156 0.000000 36 H 8.629116 6.780611 5.430800 4.509919 5.818791 37 H 6.600098 10.702227 7.246456 6.963595 10.042290 38 H 4.577257 12.504108 9.267390 8.838262 11.399847 39 H 2.671444 14.637274 11.605941 11.018130 13.107295 40 H 2.674208 13.299238 11.374073 10.289241 11.054631 41 H 4.595268 10.878929 8.945077 7.879063 8.937676 42 H 10.898833 4.583464 3.831372 4.534611 6.143607 43 H 10.716417 5.131479 2.763153 4.512170 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611107 2.214125 0.000000 39 H 8.327161 4.662697 2.451957 0.000000 40 H 6.541648 6.332072 4.959926 4.304430 0.000000 41 H 4.109047 4.800548 4.301304 4.958711 2.479728 42 H 2.672823 7.088569 8.495601 10.404701 8.888851 43 H 3.319246 6.071367 7.702974 9.812175 9.057420 41 42 43 41 H 0.000000 42 H 6.523323 0.000000 43 H 6.685882 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168474 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5276915081 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.11D-15 for 2147. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2933 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1732 545. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000865 0.000000122 0.000000286 2 9 -0.000001276 -0.000001454 0.000000632 3 9 -0.000001322 -0.000000051 -0.000000541 4 8 0.000000064 -0.000000050 0.000000054 5 1 0.000000075 -0.000000354 0.000000320 6 7 -0.000000901 0.000000233 -0.000000601 7 7 -0.000001198 0.000000274 -0.000000735 8 7 -0.000000770 0.000000341 -0.000000616 9 7 0.000000403 0.000000163 0.000000014 10 7 0.000001730 0.000000445 0.000000348 11 6 -0.000001298 0.000000200 -0.000000686 12 6 -0.000000408 0.000000359 -0.000000438 13 6 -0.000000569 0.000000426 -0.000000551 14 6 -0.000000345 0.000000056 -0.000000168 15 6 -0.000000834 -0.000000452 0.000000011 16 6 -0.000000814 -0.000000727 0.000000271 17 6 -0.000001255 -0.000001059 0.000000348 18 6 -0.000001680 -0.000001091 0.000000223 19 6 -0.000001749 -0.000000825 -0.000000132 20 6 -0.000001234 -0.000000336 -0.000000204 21 6 -0.000000172 0.000000079 -0.000000213 22 6 0.000000299 0.000000073 0.000000120 23 6 0.000001272 0.000000195 0.000000329 24 6 0.000000903 0.000000167 0.000000296 25 6 0.000001097 0.000000277 0.000000233 26 6 0.000001629 0.000000329 0.000000380 27 6 0.000001775 0.000000372 0.000000457 28 6 0.000001432 0.000000333 0.000000288 29 6 0.000000908 0.000000301 0.000000156 30 6 0.000000763 0.000000185 0.000000091 31 6 0.000001595 0.000000422 0.000000400 32 1 -0.000001679 0.000000141 -0.000000816 33 1 -0.000000078 0.000000361 -0.000000316 34 1 -0.000000532 -0.000000769 0.000000407 35 1 -0.000002011 -0.000001427 0.000000322 36 1 -0.000000481 0.000000110 -0.000000264 37 1 0.000001646 0.000000198 0.000000505 38 1 0.000001901 0.000000344 0.000000533 39 1 0.000002200 0.000000431 0.000000573 40 1 0.000000620 0.000000271 0.000000048 41 1 0.000000335 0.000000182 -0.000000003 42 1 -0.000000766 0.000000524 -0.000000752 43 1 -0.000000136 0.000000681 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002200 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000021 Search for a local minimum. Step number 109 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 109 DE= -1.46D-11 DEPred=-8.14D-12 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00084 0.00281 0.00403 0.00436 0.00643 Eigenvalues --- 0.01152 0.01517 0.01563 0.01690 0.01799 Eigenvalues --- 0.01810 0.01838 0.01937 0.02058 0.02073 Eigenvalues --- 0.02076 0.02113 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02196 0.02211 0.02219 0.02309 Eigenvalues --- 0.02404 0.02473 0.02498 0.02526 0.02569 Eigenvalues --- 0.02671 0.04003 0.04341 0.04797 0.05151 Eigenvalues --- 0.05526 0.06371 0.06628 0.07092 0.07410 Eigenvalues --- 0.07673 0.08452 0.09355 0.11899 0.12725 Eigenvalues --- 0.15236 0.15723 0.15810 0.15949 0.15960 Eigenvalues --- 0.15998 0.16007 0.16009 0.16038 0.16137 Eigenvalues --- 0.16208 0.16529 0.18837 0.21196 0.22042 Eigenvalues --- 0.22592 0.22976 0.23054 0.23646 0.23721 Eigenvalues --- 0.23832 0.24310 0.24771 0.24799 0.24949 Eigenvalues --- 0.25046 0.25298 0.25852 0.25949 0.26364 Eigenvalues --- 0.27541 0.29030 0.32228 0.33825 0.34284 Eigenvalues --- 0.34383 0.34765 0.34999 0.35231 0.35344 Eigenvalues --- 0.35370 0.35404 0.35449 0.35583 0.35786 Eigenvalues --- 0.35851 0.35956 0.36173 0.36708 0.40310 Eigenvalues --- 0.40788 0.41106 0.41421 0.42178 0.42493 Eigenvalues --- 0.43260 0.44389 0.44881 0.45655 0.45982 Eigenvalues --- 0.46514 0.46668 0.47164 0.47598 0.49008 Eigenvalues --- 0.49585 0.51274 0.51715 0.52349 0.52547 Eigenvalues --- 0.53653 0.54317 0.55313 0.55981 0.57182 Eigenvalues --- 0.60233 0.67528 1.26957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-9.11866996D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.36929635D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 -0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 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0.00000 0.00000 0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00001 0.00001 3.13473 D5 -2.86811 0.00000 0.00000 0.00001 0.00001 -2.86810 D6 -0.76748 0.00000 0.00000 0.00001 0.00001 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 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0.05684 D81 0.06759 -0.00000 0.00000 -0.00008 -0.00008 0.06750 D82 -3.07369 -0.00000 0.00000 -0.00008 -0.00008 -3.07377 D83 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00001 -0.00001 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00001 -0.00001 -3.13414 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00001 0.00001 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00414 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 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=-1.175908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197596 5.351219 7.723077 2 9 0 -0.351448 7.412369 1.488960 3 9 0 2.969377 10.153669 4.811157 4 8 0 2.744513 5.923782 5.048027 5 1 0 1.798228 5.735779 4.992921 6 7 0 5.145897 6.096536 1.610928 7 7 0 4.904095 8.155179 2.515770 8 7 0 4.750342 7.200315 3.458157 9 7 0 1.890983 7.721231 8.747830 10 7 0 -0.116465 9.160993 15.935327 11 6 0 5.139595 7.442901 1.429930 12 6 0 4.892689 5.983003 2.900736 13 6 0 4.428732 7.546267 4.818428 14 6 0 2.933036 7.315288 5.139483 15 6 0 2.023389 8.094932 4.132478 16 6 0 1.200374 7.391773 3.247528 17 6 0 0.433754 8.101262 2.335460 18 6 0 0.406875 9.497956 2.325295 19 6 0 1.252938 10.178769 3.177281 20 6 0 2.057609 9.486808 4.038907 21 6 0 2.582354 7.838043 6.474529 22 6 0 2.215823 7.116936 7.596727 23 6 0 1.756147 5.499254 9.344249 24 6 0 1.640010 6.842446 9.726897 25 6 0 1.265422 7.317471 11.067666 26 6 0 1.061368 6.429073 12.131467 27 6 0 0.705744 6.899091 13.385325 28 6 0 0.549583 8.275700 13.592401 29 6 0 0.753461 9.173309 12.535722 30 6 0 1.108352 8.692880 11.286408 31 6 0 0.182253 8.764379 14.884819 32 1 0 5.319716 7.913523 0.472834 33 1 0 4.804479 5.067724 3.467803 34 1 0 1.182473 6.309102 3.206042 35 1 0 -0.322608 9.997885 1.688770 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593539 4.616946 9.948378 38 1 0 1.182587 5.360132 11.993157 39 1 0 0.549692 6.207020 14.205466 40 1 0 0.632241 10.238562 12.699484 41 1 0 1.267680 9.378802 10.462058 42 1 0 4.684201 8.594227 4.960696 43 1 0 5.018567 6.927925 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043449 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785880 4.439572 4.574099 0.966353 0.000000 6 N 6.826883 5.653945 5.607052 4.196444 4.772307 7 N 6.504104 5.406185 3.606369 4.006900 4.651471 8 N 5.303320 5.472747 3.704692 2.860169 3.635291 9 N 2.600210 7.603623 4.751535 4.200938 4.248525 10 N 9.343999 14.553708 11.586846 11.713156 11.624731 11 C 7.254942 5.491445 4.846731 4.597256 5.174350 12 C 5.560363 5.615796 4.974263 3.037931 3.743534 13 C 4.270034 5.826954 2.988029 2.349844 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464172 2.521242 16 C 5.018850 2.345450 3.633508 2.789473 2.479142 17 C 6.300817 1.344499 4.095220 4.176009 3.810433 18 C 7.038335 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881537 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877277 2.392822 2.688778 22 C 1.770325 6.631966 4.189152 2.863390 2.976875 23 C 1.686710 8.355090 6.609420 4.428839 4.357954 24 C 2.559289 8.494370 6.074201 4.894456 4.864183 25 C 3.990160 9.714674 7.077527 6.353435 6.299854 26 C 4.678321 10.780810 8.432085 7.298179 7.209886 27 C 6.056615 11.954271 9.446305 8.638191 8.542790 28 C 6.761472 12.167599 9.300130 9.129927 9.053251 29 C 6.313118 11.240671 8.095696 8.401743 8.354759 30 C 5.005045 9.988028 6.893924 7.018712 6.987728 31 C 8.185464 13.474487 10.544044 10.554461 10.470598 32 H 8.299340 5.783231 5.418800 5.614546 6.129815 33 H 4.998356 5.999730 5.571269 2.733752 3.436543 34 H 4.727750 2.553131 4.533223 2.445681 1.975043 35 H 8.022207 2.593386 4.539904 6.106567 5.794904 36 H 3.757855 6.092566 2.208854 3.374674 3.653033 37 H 2.419919 9.119162 7.677192 5.200577 5.084313 38 H 4.389067 10.812174 8.817695 7.140879 7.037288 39 H 6.743097 12.805251 10.473011 9.421048 9.308700 40 H 7.148503 11.603054 8.227705 9.034590 9.001427 41 H 4.958648 9.327642 5.952216 6.590139 6.592765 42 H 4.932652 6.229566 2.322681 3.301710 4.062093 43 H 3.922629 6.719989 3.883140 2.526596 3.471121 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935830 6.035555 0.000000 10 N 15.565081 14.363224 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321026 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339679 3.387383 2.478443 3.777675 11.369095 15 C 4.483510 3.303913 2.948104 4.632349 12.042537 16 C 4.463547 3.851728 3.561361 5.553270 12.878061 17 C 5.171863 4.474300 4.550284 6.586838 13.652185 18 C 5.876931 4.697267 5.042642 6.827026 13.624257 19 C 5.854333 4.226519 4.602381 6.121896 12.871630 20 C 5.189080 3.492230 3.579963 5.031798 12.097833 21 C 5.767081 4.600308 3.769001 2.378978 9.926757 22 C 6.742132 5.841308 4.853709 1.340050 8.896628 23 C 8.464715 7.974436 6.819449 2.304577 7.768997 24 C 8.872237 8.023582 7.007092 1.339337 6.856053 25 C 10.294594 9.331486 8.370365 2.436388 5.385379 26 C 11.290514 10.497982 9.456725 3.715768 4.829081 27 C 12.609341 11.719690 10.723720 4.856651 3.506385 28 C 13.016549 11.902439 11.022963 5.057336 2.591653 29 C 12.170093 10.893291 10.112860 4.213147 3.509165 30 C 10.800818 9.571879 8.762040 2.828601 4.830296 31 C 14.420518 13.253689 12.404931 6.455272 1.161939 32 H 2.151026 2.098743 3.121699 8.959283 16.437668 33 H 2.150117 3.232440 2.133300 6.588494 14.014624 34 H 4.277652 4.211288 3.686124 5.762596 13.109356 35 H 6.717971 5.603384 6.057388 7.740379 14.272606 36 H 6.272696 4.752951 4.177879 2.555496 9.723017 37 H 9.182674 8.872572 7.665648 3.341613 7.708180 38 H 11.137361 10.558540 9.431933 4.075385 5.628035 39 H 13.407449 12.625575 11.581742 5.820454 3.487425 40 H 12.668289 11.238206 10.563703 4.851490 3.491761 41 H 10.205701 8.824072 8.119689 2.464675 5.649777 42 H 4.203875 2.493748 2.050606 4.786082 11.992087 43 H 3.978747 3.228536 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259941 1.547105 0.000000 15 C 4.176081 3.769657 2.560710 1.565043 0.000000 16 C 4.338633 3.967126 3.593590 2.566605 1.398186 17 C 4.837185 4.968768 4.736348 3.837540 2.399219 18 C 5.236752 5.727876 5.118607 4.366370 2.801340 19 C 5.064021 5.561359 4.439492 3.856486 2.418341 20 C 4.525810 4.648631 3.161578 2.587111 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832575 5.523019 3.577742 2.567447 3.604792 23 C 8.823940 7.182671 5.640570 4.728964 5.828509 24 C 9.024816 7.610193 5.689060 4.789557 5.745714 25 C 10.388017 9.035298 7.007985 6.158270 7.019672 26 C 11.497072 10.004218 8.128211 7.292212 8.227053 27 C 12.762689 11.326797 9.363290 8.551488 9.422388 28 C 13.026414 11.765658 9.620939 8.834877 9.575746 29 C 12.065285 10.961031 8.701236 7.931402 8.566804 30 C 10.722104 9.590835 7.360326 6.558346 7.236957 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275580 4.928658 33 H 3.147490 1.080315 2.847551 3.368733 4.164161 34 H 4.483178 3.737012 3.829956 2.795546 2.180507 35 H 6.035777 6.692344 6.195193 5.450043 3.885440 36 H 5.947798 5.249885 2.898852 2.193792 2.665981 37 H 9.650103 7.900617 6.552529 5.674572 6.790129 38 H 11.470728 9.839966 8.172722 7.338907 8.365187 39 H 13.631175 12.112338 10.244853 9.439313 10.353796 40 H 12.455313 11.501159 9.152751 8.425722 8.940025 41 H 10.015925 9.046862 6.723168 5.946536 6.502538 42 H 3.741556 3.332475 1.087991 2.175829 2.831106 43 H 4.104066 2.768329 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970329 4.256547 2.987649 22 C 4.474618 5.641419 6.060491 5.462003 4.277782 23 C 6.407848 7.592252 8.189986 7.757743 6.643653 24 C 6.517459 7.594276 7.959653 7.360594 6.286516 25 C 7.820762 8.806670 9.051004 8.393173 7.398449 26 C 8.937029 9.957504 10.295990 9.709499 8.708144 27 C 10.161807 11.118395 11.365196 10.735915 9.791800 28 C 10.402945 11.258888 11.334105 10.610895 9.747316 29 C 9.468060 10.261425 10.221464 9.425542 8.602032 30 C 8.144013 8.995808 9.024509 8.245405 7.352393 31 C 11.762107 12.569383 12.582934 11.841170 11.030534 32 H 4.994009 5.232326 5.484346 5.383684 5.082661 33 H 4.294100 5.439466 6.345960 6.230620 5.234478 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891406 2.682008 37 H 7.263308 8.452342 9.129284 8.769130 7.671556 38 H 8.978525 10.067059 10.544709 10.047084 9.003623 39 H 11.040989 12.020759 12.328387 11.742666 10.788408 40 H 9.887693 10.583972 10.403033 9.542599 8.809223 41 H 7.483466 8.268563 8.183036 7.328583 6.472443 42 H 4.064221 5.020077 5.104663 4.179104 2.923249 43 H 4.457163 5.692980 6.160356 5.490159 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222354 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216440 4.264430 2.793727 29 C 6.470382 5.546246 4.968859 3.756113 2.421038 30 C 5.104665 4.162191 3.793529 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596908 7.811437 9.860513 10.016243 11.359711 33 H 4.653269 5.286626 6.634091 7.234622 8.680104 34 H 3.870444 4.582415 6.217921 6.558609 7.926464 35 H 6.000602 7.046096 9.119499 8.855516 9.882821 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209239 4.845878 2.713861 2.746348 2.166697 39 H 8.158390 6.876000 5.058448 4.652971 3.404579 40 H 6.950935 6.187925 5.914542 4.624443 3.405366 41 H 4.472436 3.771622 4.066815 2.666869 2.148453 42 H 2.698382 3.901787 6.112929 5.920516 7.114299 43 H 2.777341 3.505477 5.240667 5.412084 6.726027 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500434 13.749554 13.964540 12.959591 11.630836 33 H 9.535367 10.886266 11.441273 10.746801 9.377296 34 H 8.927053 10.207505 10.589830 9.768862 8.424975 35 H 11.122128 12.143699 12.059149 10.931341 9.791085 36 H 6.254360 7.325168 7.312270 6.219057 4.920520 37 H 2.886674 4.220068 5.268323 5.306649 4.317287 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320624 9.469741 9.576161 8.553776 7.267122 43 H 7.738723 8.987960 9.342332 8.528637 7.203481 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859957 4.163398 0.000000 34 H 11.975920 5.211657 3.837768 0.000000 35 H 13.263187 6.136683 7.332016 4.263156 0.000000 36 H 8.629112 6.780611 5.430798 4.509919 5.818790 37 H 6.600104 10.702231 7.246460 6.963582 10.042273 38 H 4.577256 12.504139 9.267430 8.838209 11.399771 39 H 2.671444 14.637297 11.605973 11.018084 13.107221 40 H 2.674208 13.299218 11.374053 10.289259 11.054660 41 H 4.595268 10.878907 8.945051 7.879092 8.937721 42 H 10.898840 4.583463 3.831373 4.534612 6.143606 43 H 10.716428 5.131478 2.763156 4.512173 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611118 2.214120 0.000000 39 H 8.327167 4.662698 2.451956 0.000000 40 H 6.541635 6.332081 4.959925 4.304430 0.000000 41 H 4.109031 4.800555 4.301304 4.958711 2.479728 42 H 2.672822 7.088578 8.495657 10.404744 8.888817 43 H 3.319244 6.071380 7.703047 9.812231 9.057385 41 42 43 41 H 0.000000 42 H 6.523278 0.000000 43 H 6.685832 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278665317 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3377. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1273 289. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3197 1148. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000884 0.000000163 0.000000333 2 9 -0.000001274 -0.000001455 0.000000598 3 9 -0.000001344 -0.000000095 -0.000000588 4 8 0.000000136 -0.000000025 0.000000025 5 1 0.000000029 -0.000000338 0.000000344 6 7 -0.000000723 0.000000261 -0.000000591 7 7 -0.000001297 0.000000216 -0.000000810 8 7 -0.000000629 0.000000294 -0.000000568 9 7 0.000000461 0.000000111 -0.000000018 10 7 0.000001758 0.000000438 0.000000341 11 6 -0.000001336 0.000000292 -0.000000767 12 6 -0.000000619 0.000000380 -0.000000367 13 6 -0.000000541 0.000000362 -0.000000446 14 6 -0.000000409 0.000000070 -0.000000152 15 6 -0.000000701 -0.000000528 0.000000111 16 6 -0.000000894 -0.000000701 0.000000172 17 6 -0.000001283 -0.000001082 0.000000398 18 6 -0.000001657 -0.000001221 0.000000142 19 6 -0.000001724 -0.000000669 -0.000000088 20 6 -0.000001215 -0.000000299 -0.000000119 21 6 -0.000000194 0.000000025 -0.000000243 22 6 0.000000296 0.000000157 0.000000096 23 6 0.000001208 0.000000194 0.000000288 24 6 0.000000860 0.000000191 0.000000362 25 6 0.000001120 0.000000295 0.000000229 26 6 0.000001660 0.000000344 0.000000360 27 6 0.000001806 0.000000480 0.000000476 28 6 0.000001464 0.000000303 0.000000232 29 6 0.000000859 0.000000261 0.000000216 30 6 0.000000741 0.000000134 0.000000074 31 6 0.000001546 0.000000432 0.000000397 32 1 -0.000001661 0.000000138 -0.000000846 33 1 -0.000000090 0.000000362 -0.000000313 34 1 -0.000000543 -0.000000782 0.000000418 35 1 -0.000002061 -0.000001404 0.000000306 36 1 -0.000000487 0.000000103 -0.000000267 37 1 0.000001650 0.000000192 0.000000533 38 1 0.000001947 0.000000319 0.000000499 39 1 0.000002216 0.000000429 0.000000583 40 1 0.000000601 0.000000259 0.000000042 41 1 0.000000316 0.000000186 -0.000000026 42 1 -0.000000748 0.000000537 -0.000000747 43 1 -0.000000126 0.000000670 -0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002216 RMS 0.000000776 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 0.000000035 Search for a local minimum. Step number 110 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 110 DE= 4.68D-11 DEPred=-1.18D-11 R=-3.98D+00 Trust test=-3.98D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00074 0.00261 0.00431 0.00436 0.00655 Eigenvalues --- 0.01148 0.01517 0.01562 0.01688 0.01796 Eigenvalues --- 0.01811 0.01838 0.01945 0.02060 0.02073 Eigenvalues --- 0.02076 0.02110 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02195 0.02211 0.02219 0.02310 Eigenvalues --- 0.02399 0.02470 0.02493 0.02520 0.02566 Eigenvalues --- 0.02685 0.04024 0.04345 0.04803 0.05167 Eigenvalues --- 0.05523 0.06346 0.06673 0.07013 0.07408 Eigenvalues --- 0.07649 0.08451 0.09370 0.11933 0.12695 Eigenvalues --- 0.15163 0.15741 0.15802 0.15949 0.15964 Eigenvalues --- 0.15997 0.16007 0.16009 0.16041 0.16141 Eigenvalues --- 0.16212 0.16547 0.18850 0.21054 0.22042 Eigenvalues --- 0.22589 0.22972 0.23064 0.23649 0.23753 Eigenvalues --- 0.23832 0.24319 0.24753 0.24823 0.24964 Eigenvalues --- 0.25057 0.25295 0.25847 0.25942 0.26356 Eigenvalues --- 0.27564 0.29045 0.32215 0.33878 0.34357 Eigenvalues --- 0.34399 0.34779 0.35000 0.35237 0.35345 Eigenvalues --- 0.35369 0.35398 0.35449 0.35585 0.35815 Eigenvalues --- 0.35855 0.35974 0.36308 0.36711 0.40211 Eigenvalues --- 0.40779 0.41105 0.41388 0.42153 0.42493 Eigenvalues --- 0.43274 0.44394 0.44955 0.45653 0.46056 Eigenvalues --- 0.46500 0.46668 0.47151 0.47604 0.49033 Eigenvalues --- 0.49586 0.51280 0.51707 0.52443 0.52636 Eigenvalues --- 0.53729 0.54251 0.55289 0.55963 0.57170 Eigenvalues --- 0.60255 0.67709 1.26947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.73539650D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45699 0.54301 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 0.00000 3.34543 R2 3.18742 -0.00000 -0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 -0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 -0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 -0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 -0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 -0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 -0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 -0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 -0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 -0.00000 0.00000 2.58326 R31 2.61416 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 1.78530 A5 1.91596 -0.00000 -0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 -0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 -0.00000 0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 -0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 -0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 -0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 -0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 -0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 -0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 -0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 -0.00000 -0.00000 -0.00000 1.95295 A23 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D59 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 -0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 -0.00000 -0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 -0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 -0.00000 -0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 -0.00000 -0.00000 -0.00000 -0.04451 D71 0.08478 0.00000 -0.00000 0.00000 -0.00000 0.08477 D72 -3.11467 -0.00000 -0.00000 0.00000 -0.00000 -3.11467 D73 -3.06895 0.00000 -0.00000 0.00000 0.00000 -3.06895 D74 0.01479 0.00000 -0.00000 0.00000 -0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D76 3.13654 0.00000 -0.00000 -0.00000 -0.00000 3.13654 D77 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-0.00000 0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 -0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.307250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197582 5.351219 7.723074 2 9 0 -0.351442 7.412391 1.488951 3 9 0 2.969389 10.153668 4.811159 4 8 0 2.744500 5.923782 5.048024 5 1 0 1.798214 5.735785 4.992919 6 7 0 5.145897 6.096525 1.610932 7 7 0 4.904097 8.155168 2.515774 8 7 0 4.750341 7.200304 3.458161 9 7 0 1.890979 7.721232 8.747829 10 7 0 -0.116459 9.160989 15.935330 11 6 0 5.139598 7.442890 1.429934 12 6 0 4.892685 5.982992 2.900740 13 6 0 4.428729 7.546257 4.818431 14 6 0 2.933031 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132476 16 6 0 1.200374 7.391784 3.247522 17 6 0 0.433761 8.101279 2.335454 18 6 0 0.406888 9.497973 2.325292 19 6 0 1.252953 10.178780 3.177281 20 6 0 2.057618 9.486813 4.038907 21 6 0 2.582350 7.838042 6.474528 22 6 0 2.215816 7.116936 7.596725 23 6 0 1.756136 5.499255 9.344247 24 6 0 1.640006 6.842447 9.726896 25 6 0 1.265420 7.317472 11.067666 26 6 0 1.061414 6.429076 12.131478 27 6 0 0.705792 6.899093 13.385337 28 6 0 0.549585 8.275699 13.592402 29 6 0 0.753416 9.173305 12.535712 30 6 0 1.108306 8.692877 11.286397 31 6 0 0.182258 8.764377 14.884821 32 1 0 5.319722 7.913512 0.472839 33 1 0 4.804472 5.067713 3.467806 34 1 0 1.182467 6.309113 3.206035 35 1 0 -0.322591 9.997906 1.688767 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593521 4.616947 9.948375 38 1 0 1.182674 5.360138 11.993177 39 1 0 0.549778 6.207025 14.205487 40 1 0 0.632160 10.238555 12.699467 41 1 0 1.267598 9.378797 10.462038 42 1 0 4.684206 8.594215 4.960701 43 1 0 5.018559 6.927909 5.499762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043454 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439575 4.574098 0.966353 0.000000 6 N 6.826882 5.653947 5.607054 4.196445 4.772311 7 N 6.504101 5.406180 3.606368 4.006898 4.651470 8 N 5.303317 5.472747 3.704693 2.860170 3.635293 9 N 2.600210 7.603628 4.751535 4.200939 4.248524 10 N 9.343998 14.553718 11.586848 11.713157 11.624731 11 C 7.254940 5.491442 4.846731 4.597255 5.174352 12 C 5.560362 5.615800 4.974265 3.037933 3.743538 13 C 4.270030 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018853 2.345450 3.633507 2.789473 2.479144 17 C 6.300821 1.344499 4.095220 4.176008 3.810435 18 C 7.038338 2.371536 3.629860 5.064834 4.817269 19 C 6.697902 3.616276 2.369882 4.881536 4.830533 20 C 5.540381 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800371 2.877276 2.392823 2.688777 22 C 1.770325 6.631970 4.189152 2.863390 2.976874 23 C 1.686710 8.355097 6.609419 4.428839 4.357955 24 C 2.559289 8.494378 6.074201 4.894456 4.864183 25 C 3.990160 9.714682 7.077528 6.353435 6.299854 26 C 4.678320 10.780838 8.432083 7.298179 7.209893 27 C 6.056614 11.954297 9.446304 8.638191 8.542795 28 C 6.761471 12.167608 9.300132 9.129927 9.053251 29 C 6.313117 11.240662 8.095701 8.401743 8.354752 30 C 5.005045 9.988016 6.893928 7.018712 6.987720 31 C 8.185463 13.474496 10.544046 10.554461 10.470598 32 H 8.299338 5.783226 5.418799 5.614545 6.129816 33 H 4.998355 5.999736 5.571271 2.733757 3.436550 34 H 4.727754 2.553131 4.533223 2.445680 1.975045 35 H 8.022209 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419920 9.119169 7.677192 5.200578 5.084313 38 H 4.389066 10.812216 8.817690 7.140878 7.037301 39 H 6.743096 12.805288 10.473009 9.421049 9.308710 40 H 7.148502 11.603032 8.227712 9.034590 9.001416 41 H 4.958647 9.327612 5.952223 6.590138 6.592750 42 H 4.932648 6.229567 2.322682 3.301710 4.062094 43 H 3.922624 6.719989 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035554 0.000000 10 N 15.565080 14.363223 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798542 14.321025 13 C 3.592228 2.428781 1.439948 4.680915 12.118232 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483512 3.303910 2.948105 4.632351 12.042541 16 C 4.463549 3.851724 3.561361 5.553274 12.878067 17 C 5.171866 4.474296 4.550284 6.586842 13.652193 18 C 5.876935 4.697265 5.042644 6.827029 13.624265 19 C 5.854337 4.226517 4.602383 6.121897 12.871636 20 C 5.189083 3.492228 3.579964 5.031799 12.097837 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841306 4.853708 1.340050 8.896628 23 C 8.464714 7.974433 6.819446 2.304577 7.768995 24 C 8.872235 8.023579 7.007089 1.339337 6.856053 25 C 10.294593 9.331483 8.370363 2.436388 5.385378 26 C 11.290504 10.497970 9.456712 3.715767 4.829081 27 C 12.609333 11.719680 10.723709 4.856651 3.506385 28 C 13.016548 11.902437 11.022961 5.057337 2.591653 29 C 12.170098 10.893297 10.112867 4.213149 3.509165 30 C 10.800825 9.571886 8.762047 2.828603 4.830296 31 C 14.420516 13.253688 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762600 13.109362 35 H 6.717976 5.603383 6.057390 7.740382 14.272614 36 H 6.272697 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872569 7.665646 3.341613 7.708176 38 H 11.137343 10.558521 9.431912 4.075382 5.628036 39 H 13.407436 12.625560 11.581725 5.820453 3.487425 40 H 12.668301 11.238218 10.563717 4.851492 3.491760 41 H 10.205714 8.824087 8.119706 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786079 11.992085 43 H 3.978746 3.228538 2.077084 4.578324 11.842978 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967129 3.593590 2.566605 1.398186 17 C 4.837183 4.968772 4.736348 3.837539 2.399219 18 C 5.236752 5.727880 5.118608 4.366369 2.801340 19 C 5.064022 5.561363 4.439494 3.856486 2.418341 20 C 4.525810 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577740 2.567447 3.604794 23 C 8.823938 7.182669 5.640566 4.728964 5.828511 24 C 9.024814 7.610191 5.689056 4.789557 5.745716 25 C 10.388015 9.035296 7.007982 6.158270 7.019675 26 C 11.497062 10.004207 8.128196 7.292210 8.227061 27 C 12.762680 11.326787 9.363277 8.551487 9.422396 28 C 13.026412 11.765656 9.620937 8.834877 9.575750 29 C 12.065291 10.961038 8.701244 7.931404 8.566802 30 C 10.722110 9.590842 7.360335 6.558349 7.236954 31 C 14.399845 13.173551 10.993114 10.229284 10.929357 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483176 3.737015 3.829956 2.795546 2.180507 35 H 6.035777 6.692348 6.195194 5.450042 3.885440 36 H 5.947798 5.249886 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552525 5.674573 6.790131 38 H 11.470710 9.839947 8.172697 7.338902 8.365198 39 H 13.631162 12.112322 10.244835 9.439311 10.353806 40 H 12.455324 11.501171 9.152767 8.425726 8.940020 41 H 10.015939 9.046877 6.723189 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474621 5.641421 6.060492 5.462003 4.277782 23 C 6.407853 7.592258 8.189990 7.757745 6.643654 24 C 6.517464 7.594281 7.959657 7.360597 6.286517 25 C 7.820768 8.806676 9.051009 8.393177 7.398451 26 C 8.937046 9.957525 10.296010 9.709511 8.708151 27 C 10.161823 11.118416 11.365215 10.735927 9.791807 28 C 10.402950 11.258896 11.334112 10.610900 9.747319 29 C 9.468055 10.261418 10.221456 9.425537 8.602031 30 C 8.144006 8.995799 9.024498 8.245398 7.352390 31 C 11.762113 12.569391 12.582941 11.841175 11.030537 32 H 4.994006 5.232323 5.484344 5.383684 5.082661 33 H 4.294106 5.439472 6.345966 6.230625 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891404 2.682006 37 H 7.263313 8.452348 9.129288 8.769132 7.671558 38 H 8.978550 10.067092 10.544739 10.047102 9.003632 39 H 11.041011 12.020789 12.328414 11.742684 10.788418 40 H 9.887681 10.583954 10.403014 9.542588 8.809219 41 H 7.483447 8.268538 8.183011 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457162 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776261 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359709 33 H 4.653271 5.286628 6.634089 7.234621 8.680103 34 H 3.870445 4.582417 6.217927 6.558614 7.926469 35 H 6.000601 7.046097 9.119504 8.855520 9.882827 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472442 3.771625 4.066814 2.666870 2.148453 42 H 2.698382 3.901785 6.112924 5.920512 7.114294 43 H 2.777341 3.505475 5.240660 5.412078 6.726021 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500424 13.749546 13.964538 12.959597 11.630842 33 H 9.535356 10.886255 11.441271 10.746807 9.377304 34 H 8.927070 10.207521 10.589836 9.768857 8.424968 35 H 11.122151 12.143722 12.059156 10.931331 9.791072 36 H 6.254357 7.325166 7.312272 6.219062 4.920524 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320606 9.469725 9.576158 8.553786 7.267133 43 H 7.738700 8.987940 9.342327 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975926 5.211653 3.837775 0.000000 35 H 13.263195 6.136683 7.332023 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600101 10.702229 7.246459 6.963587 10.042278 38 H 4.577257 12.504122 9.267410 8.838236 11.399806 39 H 2.671444 14.637285 11.605958 11.018107 13.107254 40 H 2.674208 13.299229 11.374065 10.289247 11.054636 41 H 4.595268 10.878919 8.945066 7.879073 8.937690 42 H 10.898837 4.583465 3.831372 4.534613 6.143608 43 H 10.716424 5.131479 2.763152 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541642 6.332076 4.959925 4.304430 0.000000 41 H 4.109039 4.800551 4.301304 4.958711 2.479728 42 H 2.672823 7.088574 8.495628 10.404722 8.888837 43 H 3.319246 6.071374 7.703009 9.812203 9.057406 41 42 43 41 H 0.000000 42 H 6.523304 0.000000 43 H 6.685861 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168471 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278008770 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1711 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 596. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3408 2638. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000882 0.000000112 0.000000272 2 9 -0.000001276 -0.000001449 0.000000637 3 9 -0.000001271 -0.000000001 -0.000000503 4 8 0.000000057 -0.000000048 0.000000070 5 1 0.000000084 -0.000000358 0.000000324 6 7 -0.000000842 0.000000246 -0.000000549 7 7 -0.000001249 0.000000264 -0.000000735 8 7 -0.000000724 0.000000368 -0.000000589 9 7 0.000000410 0.000000168 0.000000045 10 7 0.000001736 0.000000445 0.000000354 11 6 -0.000001301 0.000000206 -0.000000709 12 6 -0.000000498 0.000000327 -0.000000462 13 6 -0.000000501 0.000000425 -0.000000557 14 6 -0.000000353 0.000000020 -0.000000173 15 6 -0.000000850 -0.000000414 -0.000000049 16 6 -0.000000821 -0.000000744 0.000000278 17 6 -0.000001262 -0.000001069 0.000000373 18 6 -0.000001698 -0.000001112 0.000000197 19 6 -0.000001732 -0.000000771 -0.000000138 20 6 -0.000001298 -0.000000423 -0.000000217 21 6 -0.000000175 0.000000077 -0.000000148 22 6 0.000000306 0.000000092 0.000000059 23 6 0.000001232 0.000000169 0.000000365 24 6 0.000000919 0.000000191 0.000000218 25 6 0.000001100 0.000000257 0.000000258 26 6 0.000001623 0.000000317 0.000000433 27 6 0.000001788 0.000000395 0.000000447 28 6 0.000001426 0.000000352 0.000000323 29 6 0.000000900 0.000000272 0.000000164 30 6 0.000000743 0.000000245 0.000000118 31 6 0.000001602 0.000000398 0.000000316 32 1 -0.000001675 0.000000146 -0.000000815 33 1 -0.000000078 0.000000362 -0.000000327 34 1 -0.000000520 -0.000000759 0.000000401 35 1 -0.000002001 -0.000001420 0.000000314 36 1 -0.000000478 0.000000097 -0.000000271 37 1 0.000001647 0.000000206 0.000000519 38 1 0.000001918 0.000000339 0.000000517 39 1 0.000002204 0.000000431 0.000000564 40 1 0.000000618 0.000000266 0.000000039 41 1 0.000000332 0.000000176 -0.000000008 42 1 -0.000000783 0.000000516 -0.000000743 43 1 -0.000000139 0.000000684 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 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 111 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 111 DE= -3.64D-11 DEPred=-1.31D-11 R= 2.78D+00 Trust test= 2.78D+00 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00075 0.00285 0.00406 0.00436 0.00644 Eigenvalues --- 0.01157 0.01517 0.01564 0.01691 0.01800 Eigenvalues --- 0.01820 0.01838 0.01938 0.02058 0.02073 Eigenvalues --- 0.02076 0.02115 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02195 0.02211 0.02219 0.02309 Eigenvalues --- 0.02404 0.02473 0.02499 0.02525 0.02574 Eigenvalues --- 0.02670 0.04002 0.04343 0.04805 0.05153 Eigenvalues --- 0.05528 0.06385 0.06674 0.07125 0.07397 Eigenvalues --- 0.07650 0.08451 0.09364 0.11889 0.12722 Eigenvalues --- 0.15208 0.15727 0.15808 0.15950 0.15962 Eigenvalues --- 0.15998 0.16007 0.16010 0.16041 0.16137 Eigenvalues --- 0.16213 0.16534 0.18870 0.21177 0.22042 Eigenvalues --- 0.22591 0.22974 0.23055 0.23649 0.23741 Eigenvalues --- 0.23839 0.24308 0.24768 0.24810 0.24958 Eigenvalues --- 0.25051 0.25299 0.25851 0.25946 0.26367 Eigenvalues --- 0.27547 0.29031 0.32239 0.33855 0.34321 Eigenvalues --- 0.34380 0.34798 0.35003 0.35233 0.35345 Eigenvalues --- 0.35370 0.35408 0.35449 0.35583 0.35798 Eigenvalues --- 0.35853 0.35972 0.36218 0.36695 0.40244 Eigenvalues --- 0.40775 0.41134 0.41438 0.42179 0.42492 Eigenvalues --- 0.43267 0.44387 0.44902 0.45658 0.45998 Eigenvalues --- 0.46530 0.46667 0.47160 0.47621 0.48997 Eigenvalues --- 0.49606 0.51290 0.51709 0.52456 0.52568 Eigenvalues --- 0.53662 0.54297 0.55308 0.55994 0.57179 Eigenvalues --- 0.60249 0.67619 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.63495219D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75691 0.24309 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 -0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 0.00000 0.00000 -0.00000 0.00000 3.18742 R3 2.54074 0.00000 -0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 -0.00000 0.00000 2.58581 R5 1.82614 0.00000 -0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 -0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 -0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 -0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 -0.00000 0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 0.00000 2.49404 R11 2.54435 0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 -0.00000 -0.00000 0.00000 0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 -0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 -0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 -0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 -0.00000 0.00000 -0.00000 2.05601 R20 2.06531 0.00000 -0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 0.00000 2.95750 R22 2.78925 0.00000 -0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 -0.00000 0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 -0.00000 0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 -0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 -0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 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1.78713 A4 1.78530 0.00000 -0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 -0.00000 0.00000 0.00000 2.11157 A7 2.25483 0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 -0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 -0.00000 0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 -0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 -0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 -0.00000 0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 -0.00000 0.00000 1.90969 A18 1.92162 -0.00000 -0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 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0.00000 -0.00000 0.07656 D59 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 -0.00000 -0.00000 0.00000 -0.00000 -3.10815 D64 0.09636 -0.00000 -0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 -0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 -0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 -0.00000 -0.00000 0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 0.00000 0.00000 -0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 -0.00000 0.00000 0.08478 D72 -3.11467 -0.00000 0.00000 -0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 -0.00000 0.00000 0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 -0.00000 0.00000 0.01479 D75 0.00538 0.00000 -0.00000 0.00000 -0.00000 0.00538 D76 3.13654 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D96 3.14124 0.00000 -0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 -0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 -0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.178034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197585 5.351219 7.723075 2 9 0 -0.351444 7.412386 1.488953 3 9 0 2.969386 10.153668 4.811158 4 8 0 2.744504 5.923782 5.048024 5 1 0 1.798217 5.735783 4.992920 6 7 0 5.145898 6.096528 1.610930 7 7 0 4.904096 8.155171 2.515773 8 7 0 4.750341 7.200307 3.458160 9 7 0 1.890980 7.721232 8.747830 10 7 0 -0.116460 9.160990 15.935329 11 6 0 5.139597 7.442893 1.429933 12 6 0 4.892687 5.982995 2.900738 13 6 0 4.428730 7.546259 4.818430 14 6 0 2.933032 7.315287 5.139482 15 6 0 2.023391 8.094935 4.132477 16 6 0 1.200374 7.391781 3.247524 17 6 0 0.433759 8.101275 2.335455 18 6 0 0.406884 9.497969 2.325294 19 6 0 1.252949 10.178777 3.177282 20 6 0 2.057616 9.486812 4.038907 21 6 0 2.582351 7.838042 6.474528 22 6 0 2.215818 7.116936 7.596726 23 6 0 1.756138 5.499255 9.344247 24 6 0 1.640006 6.842447 9.726897 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061402 6.429075 12.131475 27 6 0 0.705780 6.899093 13.385334 28 6 0 0.549585 8.275699 13.592402 29 6 0 0.753427 9.173306 12.535715 30 6 0 1.108318 8.692877 11.286400 31 6 0 0.182257 8.764378 14.884821 32 1 0 5.319720 7.913516 0.472837 33 1 0 4.804475 5.067716 3.467804 34 1 0 1.182469 6.309111 3.206037 35 1 0 -0.322596 9.997901 1.688768 36 1 0 2.599810 8.915536 6.602660 37 1 0 1.593525 4.616947 9.948376 38 1 0 1.182652 5.360137 11.993172 39 1 0 0.549757 6.207024 14.205482 40 1 0 0.632181 10.238557 12.699471 41 1 0 1.267619 9.378799 10.462043 42 1 0 4.684205 8.594217 4.960700 43 1 0 5.018561 6.927912 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043453 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826883 5.653948 5.607053 4.196445 4.772311 7 N 6.504102 5.406180 3.606367 4.006899 4.651470 8 N 5.303318 5.472747 3.704692 2.860170 3.635293 9 N 2.600210 7.603626 4.751535 4.200939 4.248524 10 N 9.343998 14.553715 11.586848 11.713157 11.624730 11 C 7.254941 5.491442 4.846731 4.597255 5.174352 12 C 5.560363 5.615799 4.974264 3.037933 3.743538 13 C 4.270031 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633507 2.789473 2.479143 17 C 6.300820 1.344499 4.095220 4.176008 3.810435 18 C 7.038337 2.371536 3.629860 5.064834 4.817269 19 C 6.697902 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392823 2.688777 22 C 1.770325 6.631969 4.189152 2.863390 2.976873 23 C 1.686710 8.355095 6.609419 4.428840 4.357954 24 C 2.559289 8.494376 6.074201 4.894456 4.864182 25 C 3.990160 9.714680 7.077527 6.353436 6.299853 26 C 4.678320 10.780831 8.432084 7.298180 7.209891 27 C 6.056614 11.954291 9.446304 8.638192 8.542793 28 C 6.761471 12.167606 9.300131 9.129927 9.053250 29 C 6.313117 11.240664 8.095700 8.401744 8.354753 30 C 5.005045 9.988019 6.893927 7.018712 6.987722 31 C 8.185463 13.474494 10.544045 10.554461 10.470597 32 H 8.299339 5.783227 5.418798 5.614545 6.129816 33 H 4.998357 5.999735 5.571271 2.733757 3.436550 34 H 4.727753 2.553131 4.533223 2.445680 1.975045 35 H 8.022208 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119168 7.677192 5.200578 5.084313 38 H 4.389066 10.812205 8.817691 7.140879 7.037298 39 H 6.743096 12.805279 10.473009 9.421049 9.308707 40 H 7.148502 11.603037 8.227710 9.034591 9.001419 41 H 4.958648 9.327619 5.952221 6.590139 6.592754 42 H 4.932649 6.229568 2.322682 3.301710 4.062094 43 H 3.922625 6.719989 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935828 6.035554 0.000000 10 N 15.565081 14.363222 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798543 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948105 4.632350 12.042540 16 C 4.463549 3.851724 3.561362 5.553273 12.878065 17 C 5.171866 4.474297 4.550284 6.586840 13.652191 18 C 5.876935 4.697265 5.042644 6.827027 13.624262 19 C 5.854337 4.226517 4.602383 6.121896 12.871634 20 C 5.189083 3.492228 3.579964 5.031798 12.097836 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841306 4.853709 1.340050 8.896628 23 C 8.464715 7.974434 6.819447 2.304577 7.768996 24 C 8.872236 8.023580 7.007090 1.339337 6.856053 25 C 10.294594 9.331483 8.370363 2.436388 5.385378 26 C 11.290507 10.497973 9.456716 3.715767 4.829081 27 C 12.609335 11.719682 10.723712 4.856651 3.506385 28 C 13.016548 11.902437 11.022962 5.057337 2.591653 29 C 12.170097 10.893295 10.112865 4.213148 3.509165 30 C 10.800823 9.571884 8.762045 2.828603 4.830296 31 C 14.420517 13.253688 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588495 14.014624 34 H 4.277654 4.211284 3.686124 5.762599 13.109360 35 H 6.717975 5.603383 6.057390 7.740380 14.272611 36 H 6.272697 4.752950 4.177879 2.555496 9.723019 37 H 9.182674 8.872570 7.665647 3.341613 7.708177 38 H 11.137348 10.558525 9.431917 4.075383 5.628036 39 H 13.407440 12.625563 11.581729 5.820453 3.487425 40 H 12.668298 11.238215 10.563713 4.851492 3.491760 41 H 10.205711 8.824083 8.119702 2.464677 5.649777 42 H 4.203875 2.493749 2.050607 4.786080 11.992085 43 H 3.978746 3.228538 2.077084 4.578326 11.842979 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769659 2.560710 1.565043 0.000000 16 C 4.338631 3.967129 3.593590 2.566605 1.398186 17 C 4.837183 4.968772 4.736348 3.837539 2.399219 18 C 5.236752 5.727880 5.118608 4.366369 2.801340 19 C 5.064022 5.561363 4.439494 3.856486 2.418341 20 C 4.525810 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523020 3.577740 2.567447 3.604793 23 C 8.823939 7.182670 5.640567 4.728964 5.828510 24 C 9.024814 7.610192 5.689057 4.789558 5.745715 25 C 10.388016 9.035297 7.007983 6.158270 7.019674 26 C 11.497065 10.004211 8.128199 7.292210 8.227058 27 C 12.762682 11.326790 9.363281 8.551487 9.422394 28 C 13.026412 11.765657 9.620937 8.834877 9.575749 29 C 12.065289 10.961037 8.701242 7.931403 8.566802 30 C 10.722108 9.590841 7.360333 6.558348 7.236954 31 C 14.399845 13.173552 10.993115 10.229284 10.929356 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483176 3.737015 3.829956 2.795546 2.180507 35 H 6.035778 6.692348 6.195194 5.450042 3.885440 36 H 5.947798 5.249886 2.898853 2.193792 2.665980 37 H 9.650102 7.900617 6.552526 5.674573 6.790130 38 H 11.470715 9.839952 8.172703 7.338903 8.365195 39 H 13.631165 12.112327 10.244839 9.439311 10.353803 40 H 12.455321 11.501169 9.152763 8.425725 8.940021 41 H 10.015935 9.046874 6.723183 5.946540 6.502531 42 H 3.741557 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474620 5.641420 6.060491 5.462003 4.277782 23 C 6.407852 7.592256 8.189988 7.757744 6.643654 24 C 6.517462 7.594280 7.959655 7.360595 6.286516 25 C 7.820766 8.806674 9.051007 8.393175 7.398450 26 C 8.937042 9.957519 10.296004 9.709507 8.708149 27 C 10.161819 11.118410 11.365209 10.735923 9.791805 28 C 10.402949 11.258893 11.334109 10.610898 9.747318 29 C 9.468056 10.261419 10.221458 9.425538 8.602031 30 C 8.144007 8.995801 9.024500 8.245399 7.352391 31 C 11.762111 12.569388 12.582938 11.841173 11.030536 32 H 4.994006 5.232323 5.484345 5.383684 5.082660 33 H 4.294106 5.439471 6.345965 6.230625 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891404 2.682006 37 H 7.263311 8.452346 9.129287 8.769131 7.671557 38 H 8.978544 10.067083 10.544730 10.047097 9.003629 39 H 11.041006 12.020781 12.328407 11.742679 10.788415 40 H 9.887684 10.583958 10.403018 9.542590 8.809220 41 H 7.483452 8.268544 8.183016 7.328569 6.472437 42 H 4.064223 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016241 11.359710 33 H 4.653271 5.286628 6.634091 7.234623 8.680104 34 H 3.870445 4.582417 6.217925 6.558613 7.926468 35 H 6.000600 7.046096 9.119502 8.855518 9.882824 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652971 3.404579 40 H 6.950939 6.187926 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698382 3.901785 6.112925 5.920513 7.114295 43 H 2.777341 3.505476 5.240662 5.412080 6.726023 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500427 13.749548 13.964538 12.959595 11.630840 33 H 9.535360 10.886259 11.441273 10.746807 9.377303 34 H 8.927066 10.207517 10.589835 9.768858 8.424970 35 H 11.122144 12.143715 12.059153 10.931332 9.791074 36 H 6.254358 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320610 9.469729 9.576158 8.553783 7.267130 43 H 7.738706 8.987945 9.342329 8.528646 7.203491 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859956 4.163398 0.000000 34 H 11.975924 5.211654 3.837774 0.000000 35 H 13.263191 6.136683 7.332022 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818788 37 H 6.600102 10.702230 7.246461 6.963586 10.042276 38 H 4.577257 12.504126 9.267416 8.838229 11.399796 39 H 2.671444 14.637288 11.605963 11.018101 13.107245 40 H 2.674208 13.299226 11.374063 10.289250 11.054641 41 H 4.595268 10.878916 8.945063 7.879078 8.937696 42 H 10.898837 4.583465 3.831372 4.534613 6.143609 43 H 10.716426 5.131479 2.763153 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611114 2.214122 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541640 6.332077 4.959925 4.304430 0.000000 41 H 4.109037 4.800552 4.301304 4.958711 2.479728 42 H 2.672822 7.088574 8.495634 10.404727 8.888832 43 H 3.319246 6.071376 7.703019 9.812210 9.057401 41 42 43 41 H 0.000000 42 H 6.523297 0.000000 43 H 6.685854 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278235390 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1897 1854. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2164 1833. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000882 0.000000120 0.000000250 2 9 -0.000001277 -0.000001449 0.000000638 3 9 -0.000001316 -0.000000041 -0.000000541 4 8 0.000000047 -0.000000060 0.000000066 5 1 0.000000095 -0.000000352 0.000000324 6 7 -0.000000851 0.000000232 -0.000000538 7 7 -0.000001246 0.000000284 -0.000000742 8 7 -0.000000732 0.000000343 -0.000000592 9 7 0.000000414 0.000000173 0.000000037 10 7 0.000001727 0.000000455 0.000000382 11 6 -0.000001296 0.000000216 -0.000000712 12 6 -0.000000488 0.000000320 -0.000000462 13 6 -0.000000502 0.000000428 -0.000000548 14 6 -0.000000348 0.000000003 -0.000000143 15 6 -0.000000840 -0.000000348 -0.000000038 16 6 -0.000000838 -0.000000768 0.000000263 17 6 -0.000001280 -0.000001105 0.000000352 18 6 -0.000001685 -0.000001065 0.000000206 19 6 -0.000001684 -0.000000844 -0.000000084 20 6 -0.000001278 -0.000000342 -0.000000220 21 6 -0.000000179 0.000000076 -0.000000139 22 6 0.000000318 0.000000093 0.000000033 23 6 0.000001232 0.000000177 0.000000376 24 6 0.000000915 0.000000182 0.000000246 25 6 0.000001100 0.000000259 0.000000252 26 6 0.000001630 0.000000317 0.000000440 27 6 0.000001793 0.000000430 0.000000461 28 6 0.000001419 0.000000371 0.000000343 29 6 0.000000883 0.000000248 0.000000189 30 6 0.000000728 0.000000249 0.000000133 31 6 0.000001628 0.000000364 0.000000230 32 1 -0.000001676 0.000000146 -0.000000813 33 1 -0.000000077 0.000000371 -0.000000331 34 1 -0.000000519 -0.000000770 0.000000401 35 1 -0.000002013 -0.000001418 0.000000302 36 1 -0.000000478 0.000000093 -0.000000274 37 1 0.000001643 0.000000200 0.000000522 38 1 0.000001932 0.000000338 0.000000519 39 1 0.000002219 0.000000430 0.000000561 40 1 0.000000609 0.000000256 0.000000029 41 1 0.000000321 0.000000177 -0.000000016 42 1 -0.000000784 0.000000519 -0.000000745 43 1 -0.000000146 0.000000690 -0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002219 RMS 0.000000774 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 0.000000015 Search for a local minimum. Step number 112 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 112 DE= -4.55D-13 DEPred=-1.18D-12 R= 3.86D-01 Trust test= 3.86D-01 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00074 0.00258 0.00429 0.00436 0.00656 Eigenvalues --- 0.01155 0.01517 0.01566 0.01689 0.01800 Eigenvalues --- 0.01828 0.01838 0.01945 0.02059 0.02073 Eigenvalues --- 0.02076 0.02111 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02195 0.02211 0.02219 0.02310 Eigenvalues --- 0.02401 0.02471 0.02492 0.02520 0.02566 Eigenvalues --- 0.02683 0.04011 0.04347 0.04800 0.05150 Eigenvalues --- 0.05526 0.06358 0.06671 0.07072 0.07388 Eigenvalues --- 0.07648 0.08451 0.09374 0.11887 0.12707 Eigenvalues --- 0.15204 0.15733 0.15806 0.15948 0.15967 Eigenvalues --- 0.15997 0.16007 0.16008 0.16042 0.16138 Eigenvalues --- 0.16209 0.16553 0.18900 0.21140 0.22041 Eigenvalues --- 0.22589 0.22966 0.23058 0.23658 0.23744 Eigenvalues --- 0.23836 0.24314 0.24772 0.24839 0.24970 Eigenvalues --- 0.25064 0.25300 0.25854 0.25948 0.26371 Eigenvalues --- 0.27597 0.29035 0.32220 0.33885 0.34350 Eigenvalues --- 0.34370 0.34805 0.35001 0.35236 0.35346 Eigenvalues --- 0.35370 0.35400 0.35451 0.35584 0.35807 Eigenvalues --- 0.35858 0.35976 0.36295 0.36717 0.40249 Eigenvalues --- 0.40773 0.41055 0.41435 0.42144 0.42495 Eigenvalues --- 0.43282 0.44387 0.45033 0.45654 0.46082 Eigenvalues --- 0.46522 0.46670 0.47163 0.47684 0.48994 Eigenvalues --- 0.49623 0.51280 0.51728 0.52459 0.52614 Eigenvalues --- 0.53713 0.54252 0.55301 0.55987 0.57169 Eigenvalues --- 0.60245 0.67723 1.26943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.30886131D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.40910079D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 -0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 -0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 -0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 -0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.13685 -0.00000 0.00000 0.00000 0.00000 3.13685 D10 -0.00536 0.00000 0.00000 -0.00000 -0.00000 -0.00536 D11 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D12 -0.00462 0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10648 0.00000 0.00000 -0.00000 -0.00000 -3.10648 D14 0.00128 0.00000 0.00000 -0.00000 -0.00000 0.00128 D15 -3.13319 -0.00000 0.00000 0.00000 0.00000 -3.13319 D16 0.00663 -0.00000 0.00000 0.00000 0.00000 0.00663 D17 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D18 3.10428 -0.00000 0.00000 0.00000 0.00000 3.10428 D19 -0.03799 0.00000 0.00000 0.00000 0.00000 -0.03799 D20 1.78242 0.00000 0.00000 0.00000 0.00000 1.78242 D21 -0.33284 0.00000 0.00000 0.00000 0.00000 -0.33284 D22 -2.41164 -0.00000 0.00000 0.00000 0.00000 -2.41164 D23 -1.31094 0.00000 0.00000 0.00000 0.00000 -1.31094 D24 2.85699 0.00000 0.00000 0.00000 0.00000 2.85700 D25 0.77819 -0.00000 0.00000 0.00000 0.00000 0.77819 D26 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00954 -0.00000 0.00000 -0.00000 -0.00000 -0.00954 D29 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 0.00000 0.00000 1.14619 D31 -0.96776 -0.00000 0.00000 0.00000 0.00000 -0.96776 D32 -3.01125 -0.00000 0.00000 -0.00000 -0.00000 -3.01125 D33 -3.04700 0.00000 0.00000 0.00000 0.00000 -3.04700 D34 1.12223 -0.00000 0.00000 0.00000 0.00000 1.12223 D35 -0.92126 -0.00000 0.00000 -0.00000 -0.00000 -0.92126 D36 -0.95802 0.00000 0.00000 -0.00000 -0.00000 -0.95802 D37 -3.07197 -0.00000 0.00000 0.00000 0.00000 -3.07197 D38 1.16773 0.00000 0.00000 -0.00000 -0.00000 1.16773 D39 -0.04576 0.00000 0.00000 -0.00000 -0.00000 -0.04576 D40 -3.12752 0.00000 0.00000 -0.00000 -0.00000 -3.12752 D41 1.99850 -0.00000 0.00000 -0.00000 -0.00000 1.99850 D42 -1.08325 0.00000 0.00000 -0.00000 -0.00000 -1.08326 D43 -2.17921 0.00000 0.00000 -0.00000 -0.00000 -2.17921 D44 1.02222 0.00000 0.00000 -0.00000 -0.00000 1.02222 D45 0.09491 0.00000 0.00000 0.00001 0.00001 0.09492 D46 -3.03436 0.00000 0.00000 0.00000 0.00000 -3.03436 D47 -1.95968 0.00000 0.00000 0.00001 0.00001 -1.95967 D48 1.19423 0.00000 0.00000 0.00000 0.00000 1.19423 D49 2.22541 0.00000 0.00000 0.00001 0.00001 2.22541 D50 -0.90387 0.00000 0.00000 0.00000 0.00000 -0.90386 D51 -3.10682 0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 -0.00000 -0.00000 -0.02302 D54 3.05273 -0.00000 0.00000 -0.00000 -0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 -0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 -0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 -0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 -0.00000 0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 -0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 0.00000 0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 -0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08478 0.00000 0.00000 -0.00000 -0.00000 0.08477 D72 -3.11467 0.00000 0.00000 -0.00001 -0.00001 -3.11468 D73 -3.06895 0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 0.00000 0.00000 -0.00000 -0.00000 0.01479 D75 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D76 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12866 0.00000 0.00000 0.00001 0.00001 -3.12866 D78 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D79 -3.08504 0.00000 0.00000 0.00005 0.00005 -3.08498 D80 0.05687 0.00000 0.00000 0.00005 0.00005 0.05692 D81 0.06754 0.00000 0.00000 0.00005 0.00005 0.06759 D82 -3.07374 0.00000 0.00000 0.00005 0.00005 -3.07369 D83 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.613265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197566 5.351220 7.723071 2 9 0 -0.351430 7.412411 1.488931 3 9 0 2.969395 10.153668 4.811162 4 8 0 2.744483 5.923783 5.048022 5 1 0 1.798195 5.735792 4.992916 6 7 0 5.145894 6.096515 1.610938 7 7 0 4.904103 8.155159 2.515782 8 7 0 4.750337 7.200295 3.458167 9 7 0 1.890973 7.721233 8.747830 10 7 0 -0.116447 9.160984 15.935337 11 6 0 5.139604 7.442880 1.429942 12 6 0 4.892676 5.982982 2.900745 13 6 0 4.428722 7.546248 4.818436 14 6 0 2.933021 7.315287 5.139482 15 6 0 2.023391 8.094942 4.132471 16 6 0 1.200376 7.391794 3.247512 17 6 0 0.433772 8.101294 2.335439 18 6 0 0.406907 9.497988 2.325278 19 6 0 1.252970 10.178789 3.177273 20 6 0 2.057626 9.486819 4.038904 21 6 0 2.582340 7.838043 6.474527 22 6 0 2.215805 7.116937 7.596724 23 6 0 1.756125 5.499256 9.344246 24 6 0 1.640001 6.842448 9.726897 25 6 0 1.265420 7.317472 11.067668 26 6 0 1.061463 6.429078 12.131491 27 6 0 0.705844 6.899094 13.385352 28 6 0 0.549591 8.275696 13.592407 29 6 0 0.753374 9.173300 12.535706 30 6 0 1.108261 8.692873 11.286389 31 6 0 0.182267 8.764372 14.884827 32 1 0 5.319735 7.913502 0.472848 33 1 0 4.804454 5.067703 3.467810 34 1 0 1.182465 6.309124 3.206023 35 1 0 -0.322564 9.997926 1.688747 36 1 0 2.599803 8.915537 6.602659 37 1 0 1.593506 4.616949 9.948374 38 1 0 1.182762 5.360144 11.993198 39 1 0 0.549869 6.207027 14.205511 40 1 0 0.632083 10.238547 12.699453 41 1 0 1.267516 9.378792 10.462022 42 1 0 4.684204 8.594204 4.960708 43 1 0 5.018546 6.927896 5.499770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043465 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789773 4.946495 4.242478 0.000000 5 H 2.785882 4.439578 4.574098 0.966353 0.000000 6 N 6.826879 5.653940 5.607056 4.196446 4.772314 7 N 6.504098 5.406175 3.606371 4.006899 4.651473 8 N 5.303313 5.472742 3.704695 2.860170 3.635294 9 N 2.600210 7.603641 4.751535 4.200938 4.248525 10 N 9.343997 14.553742 11.586851 11.713156 11.624731 11 C 7.254937 5.491435 4.846734 4.597256 5.174355 12 C 5.560357 5.615793 4.974267 3.037933 3.743540 13 C 4.270025 5.826952 2.988031 2.349844 3.198104 14 C 3.327670 4.911575 2.857538 1.407194 1.950415 15 C 4.522252 3.618553 2.365142 2.464171 2.521244 16 C 5.018861 2.345450 3.633508 2.789473 2.479147 17 C 6.300830 1.344499 4.095220 4.176008 3.810438 18 C 7.038347 2.371536 3.629860 5.064834 4.817271 19 C 6.697908 3.616276 2.369882 4.881536 4.830534 20 C 5.540384 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800374 2.877276 2.392822 2.688776 22 C 1.770326 6.631979 4.189151 2.863389 2.976874 23 C 1.686710 8.355114 6.609419 4.428839 4.357957 24 C 2.559288 8.494395 6.074200 4.894456 4.864184 25 C 3.990159 9.714702 7.077528 6.353435 6.299855 26 C 4.678320 10.780877 8.432081 7.298179 7.209901 27 C 6.056614 11.954336 9.446303 8.638191 8.542803 28 C 6.761470 12.167631 9.300133 9.129926 9.053252 29 C 6.313116 11.240666 8.095705 8.401743 8.354747 30 C 5.005044 9.988017 6.893932 7.018711 6.987714 31 C 8.185462 13.474520 10.544048 10.554460 10.470598 32 H 8.299335 5.783219 5.418802 5.614546 6.129819 33 H 4.998350 5.999729 5.571273 2.733757 3.436551 34 H 4.727762 2.553132 4.533223 2.445679 1.975049 35 H 8.022220 2.593386 4.539904 6.106566 5.794907 36 H 3.757855 6.092568 2.208852 3.374674 3.653030 37 H 2.419920 9.119186 7.677192 5.200578 5.084316 38 H 4.389065 10.812270 8.817685 7.140877 7.037316 39 H 6.743095 12.805339 10.473006 9.421049 9.308721 40 H 7.148502 11.603023 8.227719 9.034590 9.001407 41 H 4.958647 9.327594 5.952230 6.590138 6.592738 42 H 4.932643 6.229565 2.322685 3.301710 4.062094 43 H 3.922615 6.719986 3.883143 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010583 6.935825 6.035551 0.000000 10 N 15.565077 14.363220 13.535497 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011402 15.523674 12 C 1.319322 2.206055 1.346414 6.798539 14.321020 13 C 3.592228 2.428781 1.439948 4.680911 12.118227 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483510 3.303909 2.948104 4.632357 12.042550 16 C 4.463544 3.851720 3.561358 5.553283 12.878081 17 C 5.171860 4.474292 4.550280 6.586853 13.652213 18 C 5.876929 4.697261 5.042640 6.827041 13.624287 19 C 5.854334 4.226515 4.602381 6.121906 12.871653 20 C 5.189082 3.492228 3.579964 5.031804 12.097847 21 C 5.767081 4.600306 3.769000 2.378978 9.926759 22 C 6.742130 5.841304 4.853706 1.340050 8.896628 23 C 8.464709 7.974429 6.819440 2.304578 7.768994 24 C 8.872231 8.023575 7.007084 1.339337 6.856052 25 C 10.294589 9.331479 8.370358 2.436389 5.385378 26 C 11.290492 10.497958 9.456697 3.715766 4.829081 27 C 12.609321 11.719669 10.723695 4.856650 3.506385 28 C 13.016544 11.902434 11.022956 5.057337 2.591653 29 C 12.170102 10.893303 10.112872 4.213150 3.509164 30 C 10.800829 9.571892 8.762053 2.828605 4.830296 31 C 14.420513 13.253685 12.404925 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959280 16.437666 33 H 2.150117 3.232440 2.133300 6.588491 14.014616 34 H 4.277648 4.211279 3.686119 5.762609 13.109375 35 H 6.717969 5.603377 6.057385 7.740396 14.272642 36 H 6.272698 4.752951 4.177880 2.555496 9.723021 37 H 9.182669 8.872565 7.665641 3.341612 7.708173 38 H 11.137323 10.558500 9.431888 4.075380 5.628036 39 H 13.407420 12.625543 11.581706 5.820452 3.487425 40 H 12.668310 11.238231 10.563728 4.851494 3.491760 41 H 10.205726 8.824102 8.119721 2.464681 5.649777 42 H 4.203875 2.493749 2.050607 4.786074 11.992080 43 H 3.978746 3.228537 2.077084 4.578317 11.842969 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176078 3.769658 2.560709 1.565043 0.000000 16 C 4.338627 3.967124 3.593588 2.566605 1.398186 17 C 4.837177 4.968766 4.736346 3.837539 2.399219 18 C 5.236747 5.727875 5.118606 4.366369 2.801340 19 C 5.064019 5.561360 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161580 2.587110 1.395438 21 C 5.669532 4.642286 2.497381 1.476007 2.421497 22 C 6.832572 5.523017 3.577736 2.567447 3.604798 23 C 8.823934 7.182663 5.640559 4.728963 5.828517 24 C 9.024810 7.610186 5.689050 4.789557 5.745723 25 C 10.388012 9.035291 7.007976 6.158270 7.019682 26 C 11.497051 10.004193 8.128178 7.292208 8.227073 27 C 12.762670 11.326774 9.363262 8.551486 9.422408 28 C 13.026409 11.765651 9.620931 8.834878 9.575758 29 C 12.065295 10.961041 8.701249 7.931406 8.566805 30 C 10.722115 9.590846 7.360342 6.558351 7.236956 31 C 14.399842 13.173546 10.993109 10.229284 10.929366 32 H 1.081648 3.131129 4.451170 5.275579 4.928655 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483170 3.737008 3.829953 2.795545 2.180507 35 H 6.035770 6.692343 6.195192 5.450042 3.885440 36 H 5.947799 5.249887 2.898854 2.193792 2.665981 37 H 9.650097 7.900610 6.552519 5.674573 6.790137 38 H 11.470691 9.839923 8.172669 7.338898 8.365214 39 H 13.631147 12.112304 10.244813 9.439308 10.353822 40 H 12.455335 11.501181 9.152780 8.425730 8.940020 41 H 10.015951 9.046890 6.723207 5.946545 6.502525 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788376 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538727 4.670942 4.970332 4.256549 2.987650 22 C 4.474628 5.641429 6.060501 5.462009 4.277786 23 C 6.407864 7.592272 8.190004 7.757754 6.643660 24 C 6.517475 7.594296 7.959672 7.360607 6.286523 25 C 7.820780 8.806693 9.051027 8.393190 7.398458 26 C 8.937070 9.957557 10.296042 9.709534 8.708163 27 C 10.161846 11.118448 11.365247 10.735950 9.791819 28 C 10.402964 11.258915 11.334132 10.610915 9.747328 29 C 9.468058 10.261422 10.221463 9.425544 8.602036 30 C 8.144007 8.995800 9.024502 8.245402 7.352394 31 C 11.762127 12.569410 12.582962 11.841191 11.030547 32 H 4.994002 5.232317 5.484339 5.383681 5.082660 33 H 4.294101 5.439467 6.345961 6.230622 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383752 36 H 3.941726 4.854261 4.841904 3.891406 2.682007 37 H 7.263324 8.452362 9.129302 8.769142 7.671563 38 H 8.978582 10.067135 10.544780 10.047130 9.003646 39 H 11.041041 12.020829 12.328455 11.742712 10.788432 40 H 9.887677 10.583948 10.403011 9.542588 8.809221 41 H 7.483437 8.268524 8.182998 7.328559 6.472433 42 H 4.064220 5.020077 5.104664 4.179105 2.923251 43 H 4.457161 5.692978 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024906 4.729669 3.019248 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470387 5.546249 4.968855 3.756113 2.421037 30 C 5.104670 4.162194 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620880 5.694122 4.223440 32 H 6.596907 7.811435 9.860507 10.016238 11.359707 33 H 4.653270 5.286625 6.634083 7.234615 8.680096 34 H 3.870447 4.582424 6.217938 6.558625 7.926482 35 H 6.000605 7.046107 9.119520 8.855539 9.882849 36 H 1.085226 2.090594 4.460837 3.870372 4.926530 37 H 4.839509 3.488187 1.081611 2.236976 2.941647 38 H 6.209229 4.845873 2.713862 2.746346 2.166696 39 H 8.158386 6.875997 5.058448 4.652970 3.404579 40 H 6.950944 6.187929 5.914538 4.624443 3.405366 41 H 4.472447 3.771627 4.066812 2.666870 2.148453 42 H 2.698381 3.901781 6.112917 5.920505 7.114288 43 H 2.777340 3.505469 5.240649 5.412067 6.726010 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500414 13.749537 13.964536 12.959602 11.630847 33 H 9.535340 10.886241 11.441265 10.746810 9.377307 34 H 8.927094 10.207544 10.589849 9.768859 8.424968 35 H 11.122191 12.143762 12.059181 10.931339 9.791076 36 H 6.254355 7.325165 7.312273 6.219066 4.920529 37 H 2.886673 4.220065 5.268317 5.306641 4.317280 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320586 9.469708 9.576152 8.553793 7.267141 43 H 7.738673 8.987916 9.342317 8.528653 7.203502 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859948 4.163398 0.000000 34 H 11.975939 5.211648 3.837768 0.000000 35 H 13.263222 6.136675 7.332018 4.263156 0.000000 36 H 8.629116 6.780611 5.430801 4.509919 5.818791 37 H 6.600098 10.702226 7.246453 6.963599 10.042295 38 H 4.577257 12.504105 9.267385 8.838269 11.399858 39 H 2.671444 14.637271 11.605938 11.018137 13.107305 40 H 2.674208 13.299240 11.374073 10.289241 11.054632 41 H 4.595268 10.878931 8.945078 7.879062 8.937675 42 H 10.898832 4.583464 3.831372 4.534610 6.143606 43 H 10.716415 5.131479 2.763153 4.512169 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611107 2.214126 0.000000 39 H 8.327161 4.662697 2.451957 0.000000 40 H 6.541649 6.332072 4.959926 4.304430 0.000000 41 H 4.109048 4.800547 4.301304 4.958711 2.479728 42 H 2.672824 7.088567 8.495596 10.404697 8.888853 43 H 3.319246 6.071364 7.702967 9.812169 9.057422 41 42 43 41 H 0.000000 42 H 6.523326 0.000000 43 H 6.685885 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168475 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5276508681 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000047 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2900 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1711 222. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000859 0.000000140 0.000000323 2 9 -0.000001280 -0.000001463 0.000000619 3 9 -0.000001300 -0.000000035 -0.000000517 4 8 0.000000050 -0.000000040 0.000000044 5 1 0.000000091 -0.000000355 0.000000321 6 7 -0.000000898 0.000000226 -0.000000618 7 7 -0.000001231 0.000000251 -0.000000733 8 7 -0.000000747 0.000000331 -0.000000627 9 7 0.000000416 0.000000137 -0.000000009 10 7 0.000001733 0.000000444 0.000000354 11 6 -0.000001273 0.000000226 -0.000000697 12 6 -0.000000432 0.000000374 -0.000000400 13 6 -0.000000569 0.000000413 -0.000000531 14 6 -0.000000344 0.000000061 -0.000000146 15 6 -0.000000811 -0.000000503 0.000000044 16 6 -0.000000824 -0.000000710 0.000000252 17 6 -0.000001250 -0.000001088 0.000000366 18 6 -0.000001711 -0.000001168 0.000000183 19 6 -0.000001735 -0.000000646 -0.000000115 20 6 -0.000001234 -0.000000407 -0.000000205 21 6 -0.000000186 0.000000066 -0.000000202 22 6 0.000000295 0.000000086 0.000000130 23 6 0.000001268 0.000000198 0.000000292 24 6 0.000000896 0.000000185 0.000000284 25 6 0.000001102 0.000000277 0.000000232 26 6 0.000001636 0.000000319 0.000000378 27 6 0.000001776 0.000000400 0.000000466 28 6 0.000001434 0.000000327 0.000000292 29 6 0.000000900 0.000000294 0.000000174 30 6 0.000000760 0.000000188 0.000000086 31 6 0.000001593 0.000000419 0.000000376 32 1 -0.000001678 0.000000141 -0.000000825 33 1 -0.000000078 0.000000365 -0.000000317 34 1 -0.000000536 -0.000000764 0.000000414 35 1 -0.000002026 -0.000001416 0.000000314 36 1 -0.000000479 0.000000098 -0.000000266 37 1 0.000001652 0.000000205 0.000000505 38 1 0.000001903 0.000000343 0.000000525 39 1 0.000002199 0.000000429 0.000000564 40 1 0.000000624 0.000000265 0.000000042 41 1 0.000000337 0.000000179 -0.000000002 42 1 -0.000000762 0.000000520 -0.000000755 43 1 -0.000000141 0.000000689 -0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002199 RMS 0.000000773 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 0.000000021 Search for a local minimum. Step number 113 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 113 DE= 3.96D-11 DEPred=-4.61D-12 R=-8.58D+00 Trust test=-8.58D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00080 0.00290 0.00399 0.00436 0.00645 Eigenvalues --- 0.01157 0.01517 0.01564 0.01690 0.01799 Eigenvalues --- 0.01810 0.01838 0.01937 0.02059 0.02073 Eigenvalues --- 0.02076 0.02115 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02195 0.02211 0.02219 0.02309 Eigenvalues --- 0.02403 0.02474 0.02499 0.02525 0.02574 Eigenvalues --- 0.02669 0.03996 0.04351 0.04799 0.05140 Eigenvalues --- 0.05527 0.06360 0.06660 0.07116 0.07386 Eigenvalues --- 0.07648 0.08451 0.09361 0.11999 0.12719 Eigenvalues --- 0.15185 0.15718 0.15808 0.15949 0.15964 Eigenvalues --- 0.15999 0.16006 0.16009 0.16039 0.16137 Eigenvalues --- 0.16208 0.16536 0.18885 0.21075 0.22042 Eigenvalues --- 0.22592 0.22977 0.23056 0.23648 0.23726 Eigenvalues --- 0.23838 0.24311 0.24779 0.24818 0.24959 Eigenvalues --- 0.25058 0.25302 0.25853 0.25945 0.26376 Eigenvalues --- 0.27563 0.29028 0.32218 0.33836 0.34320 Eigenvalues --- 0.34387 0.34808 0.35002 0.35235 0.35346 Eigenvalues --- 0.35369 0.35402 0.35450 0.35582 0.35798 Eigenvalues --- 0.35855 0.35972 0.36193 0.36698 0.40236 Eigenvalues --- 0.40745 0.41070 0.41469 0.42129 0.42494 Eigenvalues --- 0.43286 0.44364 0.44917 0.45659 0.46026 Eigenvalues --- 0.46545 0.46670 0.47157 0.47630 0.48993 Eigenvalues --- 0.49622 0.51265 0.51708 0.52448 0.52568 Eigenvalues --- 0.53671 0.54285 0.55310 0.55973 0.57161 Eigenvalues --- 0.60227 0.67570 1.26949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-9.12655448D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.04763862D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 -0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 -0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 -0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00001 0.00001 3.13473 D5 -2.86811 0.00000 0.00000 0.00001 0.00001 -2.86810 D6 -0.76748 0.00000 0.00000 0.00001 0.00001 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 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0.00000 0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00001 -0.00001 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95967 -0.00000 0.00000 -0.00001 -0.00001 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00001 -0.00001 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22540 D50 -0.90386 -0.00000 0.00000 -0.00001 -0.00001 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 -0.00000 -0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 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0.05685 D81 0.06759 -0.00000 0.00000 -0.00008 -0.00008 0.06751 D82 -3.07369 -0.00000 0.00000 -0.00008 -0.00008 -3.07376 D83 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00001 -0.00001 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00001 -0.00001 -3.13414 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00001 0.00001 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00414 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.154742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197595 5.351219 7.723076 2 9 0 -0.351447 7.412372 1.488959 3 9 0 2.969378 10.153669 4.811157 4 8 0 2.744512 5.923782 5.048026 5 1 0 1.798226 5.735780 4.992921 6 7 0 5.145897 6.096533 1.610929 7 7 0 4.904095 8.155177 2.515770 8 7 0 4.750342 7.200313 3.458158 9 7 0 1.890982 7.721231 8.747830 10 7 0 -0.116464 9.160992 15.935327 11 6 0 5.139595 7.442898 1.429931 12 6 0 4.892688 5.983001 2.900738 13 6 0 4.428731 7.546266 4.818428 14 6 0 2.933035 7.315288 5.139483 15 6 0 2.023389 8.094933 4.132478 16 6 0 1.200374 7.391775 3.247527 17 6 0 0.433756 8.101265 2.335459 18 6 0 0.406876 9.497959 2.325295 19 6 0 1.252940 10.178771 3.177281 20 6 0 2.057610 9.486810 4.038907 21 6 0 2.582354 7.838043 6.474529 22 6 0 2.215822 7.116936 7.596727 23 6 0 1.756146 5.499255 9.344249 24 6 0 1.640010 6.842446 9.726897 25 6 0 1.265422 7.317471 11.067666 26 6 0 1.061375 6.429073 12.131469 27 6 0 0.705751 6.899091 13.385327 28 6 0 0.549583 8.275700 13.592401 29 6 0 0.753454 9.173308 12.535720 30 6 0 1.108345 8.692879 11.286406 31 6 0 0.182254 8.764379 14.884819 32 1 0 5.319717 7.913520 0.472835 33 1 0 4.804477 5.067722 3.467804 34 1 0 1.182472 6.309104 3.206040 35 1 0 -0.322605 9.997889 1.688769 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593537 4.616946 9.948378 38 1 0 1.182601 5.360133 11.993160 39 1 0 0.549705 6.207021 14.205469 40 1 0 0.632228 10.238560 12.699482 41 1 0 1.267668 9.378801 10.462055 42 1 0 4.684202 8.594226 4.960696 43 1 0 5.018566 6.927924 5.499760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785881 4.439572 4.574099 0.966353 0.000000 6 N 6.826882 5.653945 5.607054 4.196443 4.772306 7 N 6.504103 5.406184 3.606371 4.006900 4.651470 8 N 5.303319 5.472747 3.704693 2.860169 3.635291 9 N 2.600210 7.603624 4.751535 4.200938 4.248525 10 N 9.343998 14.553709 11.586845 11.713156 11.624731 11 C 7.254941 5.491444 4.846733 4.597255 5.174350 12 C 5.560362 5.615797 4.974264 3.037930 3.743533 13 C 4.270033 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018850 2.345450 3.633508 2.789473 2.479142 17 C 6.300818 1.344499 4.095220 4.176009 3.810433 18 C 7.038336 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881537 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688778 22 C 1.770325 6.631967 4.189152 2.863390 2.976875 23 C 1.686710 8.355091 6.609420 4.428839 4.357955 24 C 2.559289 8.494371 6.074201 4.894456 4.864183 25 C 3.990160 9.714675 7.077527 6.353435 6.299854 26 C 4.678321 10.780815 8.432085 7.298179 7.209887 27 C 6.056615 11.954275 9.446304 8.638191 8.542791 28 C 6.761472 12.167601 9.300130 9.129927 9.053251 29 C 6.313118 11.240669 8.095697 8.401743 8.354758 30 C 5.005045 9.988026 6.893925 7.018712 6.987727 31 C 8.185464 13.474488 10.544043 10.554461 10.470598 32 H 8.299339 5.783230 5.418801 5.614545 6.129814 33 H 4.998354 5.999731 5.571270 2.733752 3.436543 34 H 4.727751 2.553131 4.533223 2.445680 1.975043 35 H 8.022207 2.593386 4.539904 6.106567 5.794904 36 H 3.757855 6.092567 2.208854 3.374674 3.653033 37 H 2.419919 9.119163 7.677192 5.200577 5.084313 38 H 4.389067 10.812180 8.817694 7.140879 7.037291 39 H 6.743097 12.805256 10.473010 9.421049 9.308702 40 H 7.148503 11.603051 8.227705 9.034590 9.001426 41 H 4.958648 9.327638 5.952216 6.590138 6.592763 42 H 4.932652 6.229566 2.322681 3.301710 4.062093 43 H 3.922628 6.719989 3.883140 2.526596 3.471121 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935830 6.035555 0.000000 10 N 15.565081 14.363224 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523677 12 C 1.319322 2.206055 1.346414 6.798542 14.321025 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339679 3.387383 2.478443 3.777675 11.369095 15 C 4.483510 3.303913 2.948105 4.632349 12.042538 16 C 4.463547 3.851727 3.561361 5.553271 12.878062 17 C 5.171863 4.474299 4.550284 6.586839 13.652186 18 C 5.876932 4.697268 5.042643 6.827026 13.624258 19 C 5.854335 4.226519 4.602382 6.121896 12.871631 20 C 5.189082 3.492230 3.579964 5.031798 12.097833 21 C 5.767080 4.600308 3.769001 2.378978 9.926757 22 C 6.742131 5.841308 4.853709 1.340050 8.896628 23 C 8.464714 7.974436 6.819448 2.304577 7.768996 24 C 8.872236 8.023582 7.007091 1.339337 6.856053 25 C 10.294593 9.331486 8.370365 2.436388 5.385378 26 C 11.290512 10.497981 9.456723 3.715768 4.829081 27 C 12.609339 11.719689 10.723718 4.856651 3.506385 28 C 13.016548 11.902439 11.022963 5.057336 2.591653 29 C 12.170093 10.893293 10.112861 4.213147 3.509165 30 C 10.800819 9.571881 8.762041 2.828602 4.830296 31 C 14.420517 13.253690 12.404931 6.455272 1.161939 32 H 2.151026 2.098744 3.121699 8.959283 16.437668 33 H 2.150117 3.232440 2.133300 6.588493 14.014623 34 H 4.277652 4.211287 3.686124 5.762597 13.109357 35 H 6.717972 5.603385 6.057389 7.740380 14.272607 36 H 6.272697 4.752952 4.177879 2.555495 9.723017 37 H 9.182673 8.872572 7.665647 3.341613 7.708179 38 H 11.137357 10.558538 9.431930 4.075384 5.628035 39 H 13.407447 12.625573 11.581739 5.820454 3.487425 40 H 12.668291 11.238208 10.563705 4.851490 3.491761 41 H 10.205703 8.824075 8.119692 2.464675 5.649777 42 H 4.203875 2.493748 2.050606 4.786082 11.992087 43 H 3.978747 3.228536 2.077084 4.578327 11.842981 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259941 1.547105 0.000000 15 C 4.176081 3.769658 2.560709 1.565043 0.000000 16 C 4.338633 3.967126 3.593590 2.566605 1.398186 17 C 4.837185 4.968769 4.736348 3.837540 2.399219 18 C 5.236753 5.727877 5.118607 4.366370 2.801340 19 C 5.064023 5.561361 4.439492 3.856486 2.418341 20 C 4.525811 4.648632 3.161579 2.587111 1.395438 21 C 5.669533 4.642286 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577742 2.567447 3.604793 23 C 8.823939 7.182670 5.640569 4.728964 5.828509 24 C 9.024815 7.610192 5.689060 4.789557 5.745714 25 C 10.388017 9.035297 7.007985 6.158270 7.019672 26 C 11.497071 10.004216 8.128209 7.292211 8.227054 27 C 12.762687 11.326794 9.363288 8.551488 9.422389 28 C 13.026414 11.765657 9.620939 8.834877 9.575747 29 C 12.065286 10.961032 8.701238 7.931402 8.566803 30 C 10.722105 9.590836 7.360328 6.558346 7.236956 31 C 14.399846 13.173552 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275580 4.928659 33 H 3.147490 1.080315 2.847551 3.368733 4.164162 34 H 4.483177 3.737012 3.829956 2.795546 2.180507 35 H 6.035778 6.692345 6.195193 5.450043 3.885440 36 H 5.947799 5.249885 2.898852 2.193792 2.665981 37 H 9.650102 7.900616 6.552528 5.674572 6.790129 38 H 11.470725 9.839962 8.172718 7.338906 8.365189 39 H 13.631173 12.112334 10.244851 9.439312 10.353797 40 H 12.455315 11.501161 9.152753 8.425723 8.940024 41 H 10.015928 9.046864 6.723171 5.946537 6.502536 42 H 3.741556 3.332475 1.087991 2.175829 2.831106 43 H 4.104066 2.768328 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970329 4.256547 2.987649 22 C 4.474619 5.641419 6.060491 5.462003 4.277782 23 C 6.407849 7.592253 8.189986 7.757743 6.643653 24 C 6.517460 7.594277 7.959653 7.360595 6.286516 25 C 7.820763 8.806671 9.051004 8.393174 7.398449 26 C 8.937032 9.957507 10.295993 9.709501 8.708145 27 C 10.161810 11.118399 11.365199 10.735916 9.791801 28 C 10.402945 11.258889 11.334106 10.610896 9.747316 29 C 9.468059 10.261424 10.221463 9.425541 8.602032 30 C 8.144011 8.995807 9.024507 8.245404 7.352392 31 C 11.762108 12.569384 12.582934 11.841170 11.030534 32 H 4.994008 5.232326 5.484347 5.383685 5.082662 33 H 4.294101 5.439467 6.345961 6.230621 5.234479 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891406 2.682008 37 H 7.263309 8.452343 9.129285 8.769130 7.671556 38 H 8.978529 10.067064 10.544713 10.047086 9.003624 39 H 11.040992 12.020764 12.328391 11.742669 10.788409 40 H 9.887691 10.583969 10.403030 9.542597 8.809222 41 H 7.483463 8.268559 8.183032 7.328580 6.472442 42 H 4.064221 5.020077 5.104663 4.179103 2.923249 43 H 4.457163 5.692980 6.160356 5.490159 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507521 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793529 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596908 7.811437 9.860512 10.016243 11.359711 33 H 4.653268 5.286626 6.634089 7.234621 8.680103 34 H 3.870445 4.582415 6.217922 6.558610 7.926465 35 H 6.000602 7.046096 9.119500 8.855517 9.882822 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209238 4.845878 2.713861 2.746348 2.166696 39 H 8.158390 6.875999 5.058448 4.652971 3.404579 40 H 6.950936 6.187925 5.914541 4.624443 3.405366 41 H 4.472437 3.771623 4.066815 2.666870 2.148453 42 H 2.698383 3.901787 6.112929 5.920516 7.114299 43 H 2.777341 3.505477 5.240666 5.412083 6.726026 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500432 13.749553 13.964540 12.959593 11.630837 33 H 9.535364 10.886263 11.441272 10.746801 9.377296 34 H 8.927056 10.207508 10.589831 9.768861 8.424974 35 H 11.122132 12.143703 12.059150 10.931340 9.791083 36 H 6.254359 7.325167 7.312270 6.219058 4.920520 37 H 2.886674 4.220068 5.268323 5.306649 4.317286 38 H 1.084647 2.129297 3.385087 3.875415 3.407670 39 H 2.147694 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320622 9.469739 9.576161 8.553778 7.267124 43 H 7.738719 8.987957 9.342331 8.528639 7.203483 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975921 5.211656 3.837769 0.000000 35 H 13.263188 6.136684 7.332018 4.263156 0.000000 36 H 8.629112 6.780612 5.430797 4.509919 5.818790 37 H 6.600104 10.702230 7.246459 6.963583 10.042274 38 H 4.577256 12.504136 9.267426 8.838214 11.399776 39 H 2.671444 14.637295 11.605970 11.018087 13.107226 40 H 2.674208 13.299220 11.374054 10.289257 11.054656 41 H 4.595267 10.878909 8.945052 7.879089 8.937716 42 H 10.898840 4.583464 3.831373 4.534612 6.143605 43 H 10.716428 5.131478 2.763155 4.512173 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611117 2.214121 0.000000 39 H 8.327166 4.662698 2.451956 0.000000 40 H 6.541636 6.332080 4.959925 4.304430 0.000000 41 H 4.109032 4.800554 4.301304 4.958711 2.479727 42 H 2.672822 7.088578 8.495653 10.404742 8.888821 43 H 3.319243 6.071379 7.703042 9.812227 9.057388 41 42 43 41 H 0.000000 42 H 6.523282 0.000000 43 H 6.685837 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278670722 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.11D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2142 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2815 94. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000890 0.000000136 0.000000314 2 9 -0.000001269 -0.000001449 0.000000612 3 9 -0.000001308 -0.000000068 -0.000000562 4 8 0.000000102 -0.000000082 0.000000046 5 1 0.000000054 -0.000000339 0.000000348 6 7 -0.000000709 0.000000250 -0.000000566 7 7 -0.000001294 0.000000208 -0.000000808 8 7 -0.000000642 0.000000315 -0.000000550 9 7 0.000000465 0.000000111 -0.000000032 10 7 0.000001759 0.000000444 0.000000352 11 6 -0.000001348 0.000000307 -0.000000768 12 6 -0.000000627 0.000000363 -0.000000402 13 6 -0.000000513 0.000000356 -0.000000460 14 6 -0.000000391 0.000000140 -0.000000187 15 6 -0.000000713 -0.000000542 0.000000096 16 6 -0.000000885 -0.000000691 0.000000182 17 6 -0.000001291 -0.000001100 0.000000384 18 6 -0.000001663 -0.000001197 0.000000147 19 6 -0.000001708 -0.000000669 -0.000000088 20 6 -0.000001281 -0.000000334 -0.000000158 21 6 -0.000000202 0.000000023 -0.000000218 22 6 0.000000295 0.000000188 0.000000084 23 6 0.000001204 0.000000183 0.000000303 24 6 0.000000879 0.000000188 0.000000344 25 6 0.000001111 0.000000285 0.000000240 26 6 0.000001652 0.000000324 0.000000395 27 6 0.000001802 0.000000480 0.000000477 28 6 0.000001457 0.000000323 0.000000270 29 6 0.000000867 0.000000252 0.000000213 30 6 0.000000730 0.000000181 0.000000091 31 6 0.000001554 0.000000404 0.000000335 32 1 -0.000001663 0.000000138 -0.000000839 33 1 -0.000000089 0.000000366 -0.000000317 34 1 -0.000000535 -0.000000776 0.000000418 35 1 -0.000002049 -0.000001409 0.000000309 36 1 -0.000000487 0.000000098 -0.000000274 37 1 0.000001645 0.000000195 0.000000536 38 1 0.000001947 0.000000325 0.000000500 39 1 0.000002215 0.000000428 0.000000574 40 1 0.000000605 0.000000258 0.000000036 41 1 0.000000319 0.000000182 -0.000000024 42 1 -0.000000754 0.000000529 -0.000000741 43 1 -0.000000132 0.000000677 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002215 RMS 0.000000775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000030 Search for a local minimum. Step number 114 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 114 DE= -1.18D-11 DEPred=-1.15D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00081 0.00263 0.00434 0.00436 0.00652 Eigenvalues --- 0.01156 0.01516 0.01562 0.01689 0.01799 Eigenvalues --- 0.01819 0.01838 0.01950 0.02060 0.02073 Eigenvalues --- 0.02076 0.02114 0.02138 0.02144 0.02178 Eigenvalues --- 0.02185 0.02195 0.02211 0.02219 0.02310 Eigenvalues --- 0.02400 0.02471 0.02496 0.02520 0.02567 Eigenvalues --- 0.02682 0.04020 0.04349 0.04797 0.05158 Eigenvalues --- 0.05526 0.06378 0.06673 0.07066 0.07388 Eigenvalues --- 0.07646 0.08451 0.09376 0.11892 0.12703 Eigenvalues --- 0.15185 0.15736 0.15812 0.15950 0.15968 Eigenvalues --- 0.15998 0.16005 0.16008 0.16043 0.16142 Eigenvalues --- 0.16221 0.16563 0.18894 0.21185 0.22041 Eigenvalues --- 0.22591 0.22966 0.23056 0.23648 0.23760 Eigenvalues --- 0.23837 0.24323 0.24759 0.24830 0.24966 Eigenvalues --- 0.25064 0.25302 0.25848 0.25946 0.26373 Eigenvalues --- 0.27580 0.29033 0.32238 0.33902 0.34363 Eigenvalues --- 0.34407 0.34817 0.35003 0.35239 0.35347 Eigenvalues --- 0.35370 0.35399 0.35450 0.35583 0.35816 Eigenvalues --- 0.35858 0.35980 0.36316 0.36715 0.40224 Eigenvalues --- 0.40779 0.41052 0.41475 0.42130 0.42494 Eigenvalues --- 0.43276 0.44364 0.44979 0.45653 0.46108 Eigenvalues --- 0.46513 0.46667 0.47155 0.47609 0.49033 Eigenvalues --- 0.49607 0.51251 0.51720 0.52474 0.52646 Eigenvalues --- 0.53753 0.54222 0.55290 0.55971 0.57159 Eigenvalues --- 0.60270 0.67773 1.26938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.37774073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48271 0.51729 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 -0.00000 -0.00000 -0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 -0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 -0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 -0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 -0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 -0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 -0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 -0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 -0.00000 0.00000 -0.00000 2.63993 R28 2.60838 0.00000 -0.00000 0.00000 -0.00000 2.60838 R29 2.05905 0.00000 -0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 -0.00000 0.00000 -0.00000 2.58326 R31 2.61416 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 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.046447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197581 5.351219 7.723073 2 9 0 -0.351442 7.412393 1.488950 3 9 0 2.969390 10.153668 4.811160 4 8 0 2.744499 5.923782 5.048024 5 1 0 1.798213 5.735786 4.992919 6 7 0 5.145897 6.096524 1.610932 7 7 0 4.904098 8.155167 2.515774 8 7 0 4.750341 7.200303 3.458161 9 7 0 1.890979 7.721232 8.747829 10 7 0 -0.116458 9.160989 15.935331 11 6 0 5.139598 7.442889 1.429935 12 6 0 4.892685 5.982991 2.900740 13 6 0 4.428729 7.546256 4.818431 14 6 0 2.933030 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132476 16 6 0 1.200375 7.391785 3.247522 17 6 0 0.433762 8.101280 2.335453 18 6 0 0.406890 9.497975 2.325292 19 6 0 1.252955 10.178781 3.177281 20 6 0 2.057619 9.486814 4.038907 21 6 0 2.582349 7.838042 6.474528 22 6 0 2.215815 7.116936 7.596725 23 6 0 1.756134 5.499255 9.344247 24 6 0 1.640005 6.842447 9.726896 25 6 0 1.265420 7.317472 11.067666 26 6 0 1.061419 6.429076 12.131479 27 6 0 0.705797 6.899093 13.385338 28 6 0 0.549586 8.275698 13.592402 29 6 0 0.753411 9.173304 12.535711 30 6 0 1.108301 8.692876 11.286396 31 6 0 0.182258 8.764376 14.884822 32 1 0 5.319722 7.913511 0.472839 33 1 0 4.804470 5.067712 3.467806 34 1 0 1.182467 6.309115 3.206034 35 1 0 -0.322589 9.997909 1.688766 36 1 0 2.599810 8.915536 6.602660 37 1 0 1.593520 4.616947 9.948375 38 1 0 1.182683 5.360139 11.993179 39 1 0 0.549787 6.207025 14.205490 40 1 0 0.632152 10.238554 12.699465 41 1 0 1.267589 9.378797 10.462036 42 1 0 4.684206 8.594213 4.960702 43 1 0 5.018558 6.927908 5.499763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043455 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439575 4.574098 0.966353 0.000000 6 N 6.826882 5.653947 5.607054 4.196445 4.772311 7 N 6.504101 5.406179 3.606368 4.006898 4.651470 8 N 5.303317 5.472747 3.704693 2.860170 3.635293 9 N 2.600210 7.603628 4.751535 4.200939 4.248524 10 N 9.343997 14.553719 11.586848 11.713156 11.624731 11 C 7.254939 5.491441 4.846732 4.597255 5.174352 12 C 5.560362 5.615799 4.974265 3.037933 3.743538 13 C 4.270030 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018854 2.345450 3.633507 2.789473 2.479144 17 C 6.300821 1.344499 4.095220 4.176008 3.810435 18 C 7.038338 2.371536 3.629860 5.064834 4.817269 19 C 6.697903 3.616276 2.369882 4.881536 4.830533 20 C 5.540381 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800371 2.877276 2.392822 2.688777 22 C 1.770325 6.631970 4.189152 2.863390 2.976874 23 C 1.686710 8.355098 6.609419 4.428839 4.357955 24 C 2.559288 8.494378 6.074201 4.894456 4.864183 25 C 3.990160 9.714683 7.077527 6.353435 6.299854 26 C 4.678320 10.780841 8.432083 7.298179 7.209894 27 C 6.056614 11.954300 9.446303 8.638191 8.542796 28 C 6.761471 12.167609 9.300132 9.129927 9.053251 29 C 6.313117 11.240661 8.095701 8.401743 8.354751 30 C 5.005045 9.988015 6.893929 7.018712 6.987719 31 C 8.185463 13.474497 10.544046 10.554461 10.470598 32 H 8.299338 5.783226 5.418800 5.614545 6.129816 33 H 4.998355 5.999736 5.571271 2.733757 3.436550 34 H 4.727755 2.553131 4.533223 2.445680 1.975046 35 H 8.022210 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092566 2.208853 3.374674 3.653032 37 H 2.419920 9.119170 7.677192 5.200578 5.084314 38 H 4.389066 10.812221 8.817689 7.140878 7.037303 39 H 6.743096 12.805292 10.473008 9.421049 9.308711 40 H 7.148502 11.603030 8.227712 9.034590 9.001415 41 H 4.958647 9.327609 5.952223 6.590138 6.592749 42 H 4.932648 6.229567 2.322683 3.301710 4.062094 43 H 3.922623 6.719988 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035554 0.000000 10 N 15.565080 14.363222 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798542 14.321024 13 C 3.592228 2.428781 1.439948 4.680915 12.118232 14 C 4.339681 3.387381 2.478443 3.777675 11.369096 15 C 4.483512 3.303910 2.948105 4.632351 12.042541 16 C 4.463549 3.851723 3.561361 5.553274 12.878068 17 C 5.171865 4.474296 4.550284 6.586842 13.652194 18 C 5.876935 4.697265 5.042643 6.827029 13.624266 19 C 5.854338 4.226517 4.602383 6.121897 12.871636 20 C 5.189083 3.492228 3.579964 5.031799 12.097837 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841306 4.853708 1.340050 8.896628 23 C 8.464713 7.974433 6.819446 2.304578 7.768995 24 C 8.872235 8.023579 7.007089 1.339337 6.856052 25 C 10.294592 9.331483 8.370362 2.436388 5.385378 26 C 11.290503 10.497969 9.456711 3.715767 4.829081 27 C 12.609332 11.719679 10.723708 4.856651 3.506385 28 C 13.016548 11.902437 11.022961 5.057337 2.591653 29 C 12.170099 10.893298 10.112868 4.213149 3.509164 30 C 10.800825 9.571887 8.762048 2.828603 4.830296 31 C 14.420516 13.253688 12.404929 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762600 13.109362 35 H 6.717976 5.603382 6.057390 7.740382 14.272615 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872569 7.665646 3.341613 7.708176 38 H 11.137342 10.558519 9.431909 4.075382 5.628036 39 H 13.407435 12.625558 11.581723 5.820453 3.487425 40 H 12.668302 11.238220 10.563718 4.851492 3.491760 41 H 10.205716 8.824089 8.119708 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786079 11.992085 43 H 3.978746 3.228538 2.077084 4.578324 11.842977 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967129 3.593590 2.566605 1.398186 17 C 4.837183 4.968772 4.736348 3.837539 2.399219 18 C 5.236752 5.727880 5.118607 4.366369 2.801340 19 C 5.064022 5.561363 4.439494 3.856486 2.418341 20 C 4.525810 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832573 5.523019 3.577740 2.567447 3.604794 23 C 8.823937 7.182668 5.640565 4.728964 5.828511 24 C 9.024813 7.610191 5.689056 4.789557 5.745716 25 C 10.388015 9.035296 7.007982 6.158270 7.019675 26 C 11.497061 10.004206 8.128194 7.292210 8.227062 27 C 12.762679 11.326786 9.363276 8.551487 9.422397 28 C 13.026412 11.765656 9.620936 8.834877 9.575750 29 C 12.065291 10.961038 8.701245 7.931404 8.566802 30 C 10.722111 9.590843 7.360336 6.558349 7.236954 31 C 14.399845 13.173551 10.993114 10.229284 10.929358 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483175 3.737014 3.829955 2.795546 2.180507 35 H 6.035777 6.692348 6.195194 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900615 6.552525 5.674573 6.790131 38 H 11.470709 9.839944 8.172694 7.338902 8.365200 39 H 13.631160 12.112321 10.244833 9.439310 10.353807 40 H 12.455325 11.501173 9.152768 8.425727 8.940019 41 H 10.015940 9.046879 6.723191 5.946541 6.502528 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474621 5.641421 6.060492 5.462003 4.277782 23 C 6.407854 7.592259 8.189991 7.757745 6.643655 24 C 6.517464 7.594282 7.959658 7.360597 6.286517 25 C 7.820768 8.806677 9.051010 8.393177 7.398451 26 C 8.937048 9.957528 10.296012 9.709513 8.708152 27 C 10.161824 11.118418 11.365217 10.735929 9.791808 28 C 10.402951 11.258896 11.334112 10.610900 9.747320 29 C 9.468054 10.261417 10.221456 9.425537 8.602031 30 C 8.144005 8.995798 9.024498 8.245398 7.352390 31 C 11.762114 12.569391 12.582941 11.841175 11.030538 32 H 4.994005 5.232322 5.484344 5.383684 5.082661 33 H 4.294106 5.439472 6.345966 6.230625 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891404 2.682006 37 H 7.263313 8.452349 9.129289 8.769133 7.671558 38 H 8.978553 10.067095 10.544742 10.047104 9.003633 39 H 11.041013 12.020792 12.328417 11.742686 10.788419 40 H 9.887679 10.583952 10.403013 9.542586 8.809219 41 H 7.483446 8.268535 8.183008 7.328564 6.472434 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776261 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546247 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694122 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359709 33 H 4.653271 5.286627 6.634089 7.234621 8.680102 34 H 3.870445 4.582418 6.217927 6.558615 7.926470 35 H 6.000601 7.046097 9.119504 8.855521 9.882828 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472442 3.771625 4.066814 2.666870 2.148453 42 H 2.698382 3.901785 6.112924 5.920512 7.114294 43 H 2.777341 3.505474 5.240660 5.412077 6.726021 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500424 13.749545 13.964538 12.959598 11.630842 33 H 9.535354 10.886254 11.441271 10.746808 9.377304 34 H 8.927072 10.207523 10.589836 9.768856 8.424967 35 H 11.122154 12.143724 12.059157 10.931330 9.791071 36 H 6.254357 7.325166 7.312272 6.219062 4.920525 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320605 9.469724 9.576158 8.553787 7.267134 43 H 7.738698 8.987938 9.342327 8.528649 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859954 4.163398 0.000000 34 H 11.975926 5.211653 3.837775 0.000000 35 H 13.263196 6.136682 7.332023 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600101 10.702229 7.246459 6.963588 10.042279 38 H 4.577257 12.504121 9.267408 8.838239 11.399810 39 H 2.671444 14.637283 11.605956 11.018109 13.107258 40 H 2.674208 13.299230 11.374066 10.289245 11.054634 41 H 4.595268 10.878921 8.945068 7.879071 8.937687 42 H 10.898837 4.583465 3.831372 4.534613 6.143608 43 H 10.716424 5.131479 2.763152 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214124 0.000000 39 H 8.327163 4.662698 2.451957 0.000000 40 H 6.541643 6.332076 4.959925 4.304430 0.000000 41 H 4.109040 4.800551 4.301304 4.958711 2.479728 42 H 2.672823 7.088573 8.495625 10.404720 8.888839 43 H 3.319246 6.071374 7.703005 9.812200 9.057408 41 42 43 41 H 0.000000 42 H 6.523306 0.000000 43 H 6.685864 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168471 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278090243 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000036 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1757. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3462 1166. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1757. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2886 540. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000882 0.000000107 0.000000267 2 9 -0.000001275 -0.000001448 0.000000638 3 9 -0.000001292 -0.000000017 -0.000000521 4 8 0.000000063 -0.000000060 0.000000068 5 1 0.000000082 -0.000000353 0.000000324 6 7 -0.000000844 0.000000250 -0.000000532 7 7 -0.000001247 0.000000282 -0.000000751 8 7 -0.000000726 0.000000359 -0.000000580 9 7 0.000000405 0.000000158 0.000000062 10 7 0.000001737 0.000000444 0.000000351 11 6 -0.000001302 0.000000203 -0.000000709 12 6 -0.000000494 0.000000312 -0.000000481 13 6 -0.000000503 0.000000428 -0.000000553 14 6 -0.000000359 0.000000017 -0.000000167 15 6 -0.000000838 -0.000000394 -0.000000044 16 6 -0.000000829 -0.000000757 0.000000271 17 6 -0.000001276 -0.000001073 0.000000361 18 6 -0.000001695 -0.000001100 0.000000199 19 6 -0.000001722 -0.000000793 -0.000000125 20 6 -0.000001281 -0.000000390 -0.000000209 21 6 -0.000000173 0.000000075 -0.000000150 22 6 0.000000310 0.000000094 0.000000054 23 6 0.000001231 0.000000183 0.000000375 24 6 0.000000917 0.000000190 0.000000228 25 6 0.000001100 0.000000253 0.000000253 26 6 0.000001627 0.000000325 0.000000408 27 6 0.000001794 0.000000350 0.000000433 28 6 0.000001431 0.000000350 0.000000304 29 6 0.000000909 0.000000295 0.000000128 30 6 0.000000748 0.000000224 0.000000110 31 6 0.000001583 0.000000422 0.000000383 32 1 -0.000001676 0.000000146 -0.000000812 33 1 -0.000000078 0.000000364 -0.000000327 34 1 -0.000000518 -0.000000765 0.000000400 35 1 -0.000002002 -0.000001420 0.000000312 36 1 -0.000000480 0.000000101 -0.000000271 37 1 0.000001647 0.000000211 0.000000514 38 1 0.000001917 0.000000345 0.000000521 39 1 0.000002201 0.000000429 0.000000576 40 1 0.000000616 0.000000274 0.000000046 41 1 0.000000331 0.000000177 -0.000000004 42 1 -0.000000784 0.000000521 -0.000000743 43 1 -0.000000138 0.000000682 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002201 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000009 Search for a local minimum. Step number 115 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 115 DE= -5.00D-12 DEPred=-1.05D-11 R= 4.78D-01 Trust test= 4.78D-01 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00081 0.00304 0.00407 0.00435 0.00650 Eigenvalues --- 0.01156 0.01520 0.01564 0.01690 0.01800 Eigenvalues --- 0.01814 0.01838 0.01937 0.02058 0.02073 Eigenvalues --- 0.02076 0.02114 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02195 0.02211 0.02219 0.02311 Eigenvalues --- 0.02406 0.02474 0.02499 0.02525 0.02577 Eigenvalues --- 0.02671 0.03998 0.04354 0.04799 0.05135 Eigenvalues --- 0.05527 0.06360 0.06663 0.07133 0.07390 Eigenvalues --- 0.07641 0.08451 0.09365 0.11952 0.12727 Eigenvalues --- 0.15227 0.15742 0.15808 0.15949 0.15965 Eigenvalues --- 0.15999 0.16006 0.16009 0.16043 0.16138 Eigenvalues --- 0.16215 0.16534 0.18889 0.21071 0.22042 Eigenvalues --- 0.22592 0.22981 0.23059 0.23649 0.23740 Eigenvalues --- 0.23837 0.24315 0.24773 0.24824 0.24964 Eigenvalues --- 0.25059 0.25303 0.25854 0.25951 0.26382 Eigenvalues --- 0.27564 0.29036 0.32241 0.33855 0.34326 Eigenvalues --- 0.34376 0.34810 0.35002 0.35235 0.35347 Eigenvalues --- 0.35370 0.35403 0.35450 0.35584 0.35809 Eigenvalues --- 0.35857 0.35980 0.36230 0.36703 0.40262 Eigenvalues --- 0.40766 0.41095 0.41470 0.42135 0.42493 Eigenvalues --- 0.43265 0.44411 0.44944 0.45658 0.46047 Eigenvalues --- 0.46555 0.46671 0.47158 0.47650 0.49016 Eigenvalues --- 0.49621 0.51277 0.51710 0.52459 0.52615 Eigenvalues --- 0.53679 0.54292 0.55310 0.55987 0.57154 Eigenvalues --- 0.60230 0.67590 1.26959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.82043930D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.08423996D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 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2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 -0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76747 -0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 0.00000 0.00000 -0.00000 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0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.551876D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197593 5.351219 7.723076 2 9 0 -0.351445 7.412374 1.488956 3 9 0 2.969378 10.153669 4.811157 4 8 0 2.744509 5.923782 5.048026 5 1 0 1.798224 5.735781 4.992921 6 7 0 5.145898 6.096533 1.610930 7 7 0 4.904095 8.155176 2.515771 8 7 0 4.750342 7.200312 3.458159 9 7 0 1.890981 7.721231 8.747830 10 7 0 -0.116462 9.160992 15.935328 11 6 0 5.139596 7.442898 1.429932 12 6 0 4.892689 5.983000 2.900738 13 6 0 4.428730 7.546264 4.818429 14 6 0 2.933034 7.315288 5.139483 15 6 0 2.023389 8.094933 4.132477 16 6 0 1.200374 7.391775 3.247525 17 6 0 0.433757 8.101266 2.335457 18 6 0 0.406878 9.497960 2.325294 19 6 0 1.252941 10.178772 3.177281 20 6 0 2.057610 9.486810 4.038907 21 6 0 2.582352 7.838043 6.474529 22 6 0 2.215821 7.116935 7.596726 23 6 0 1.756144 5.499254 9.344249 24 6 0 1.640009 6.842446 9.726897 25 6 0 1.265422 7.317472 11.067666 26 6 0 1.061379 6.429073 12.131470 27 6 0 0.705756 6.899092 13.385328 28 6 0 0.549584 8.275700 13.592401 29 6 0 0.753451 9.173308 12.535720 30 6 0 1.108342 8.692879 11.286405 31 6 0 0.182255 8.764379 14.884820 32 1 0 5.319717 7.913520 0.472836 33 1 0 4.804478 5.067721 3.467804 34 1 0 1.182472 6.309105 3.206039 35 1 0 -0.322604 9.997890 1.688768 36 1 0 2.599808 8.915537 6.602660 37 1 0 1.593536 4.616946 9.948378 38 1 0 1.182608 5.360133 11.993162 39 1 0 0.549713 6.207021 14.205471 40 1 0 0.632223 10.238560 12.699481 41 1 0 1.267661 9.378801 10.462053 42 1 0 4.684202 8.594224 4.960698 43 1 0 5.018564 6.927921 5.499760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043452 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439574 4.574098 0.966353 0.000000 6 N 6.826883 5.653945 5.607053 4.196444 4.772309 7 N 6.504103 5.406182 3.606369 4.006899 4.651471 8 N 5.303319 5.472747 3.704693 2.860169 3.635292 9 N 2.600210 7.603626 4.751535 4.200939 4.248524 10 N 9.343998 14.553713 11.586846 11.713157 11.624731 11 C 7.254941 5.491443 4.846732 4.597255 5.174351 12 C 5.560363 5.615797 4.974264 3.037931 3.743536 13 C 4.270032 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633508 2.789473 2.479143 17 C 6.300819 1.344499 4.095220 4.176008 3.810434 18 C 7.038337 2.371536 3.629860 5.064834 4.817268 19 C 6.697902 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800371 2.877276 2.392822 2.688777 22 C 1.770325 6.631968 4.189152 2.863390 2.976874 23 C 1.686710 8.355094 6.609419 4.428839 4.357954 24 C 2.559289 8.494374 6.074201 4.894456 4.864182 25 C 3.990160 9.714678 7.077527 6.353435 6.299854 26 C 4.678321 10.780819 8.432084 7.298180 7.209887 27 C 6.056615 11.954280 9.446304 8.638191 8.542791 28 C 6.761472 12.167604 9.300130 9.129927 9.053251 29 C 6.313117 11.240671 8.095697 8.401744 8.354757 30 C 5.005045 9.988027 6.893925 7.018712 6.987726 31 C 8.185464 13.474492 10.544043 10.554461 10.470598 32 H 8.299339 5.783228 5.418800 5.614545 6.129815 33 H 4.998356 5.999732 5.571270 2.733754 3.436546 34 H 4.727753 2.553131 4.533223 2.445680 1.975044 35 H 8.022208 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092566 2.208853 3.374674 3.653032 37 H 2.419919 9.119166 7.677192 5.200578 5.084313 38 H 4.389067 10.812186 8.817694 7.140879 7.037291 39 H 6.743097 12.805262 10.473010 9.421049 9.308702 40 H 7.148503 11.603051 8.227706 9.034590 9.001424 41 H 4.958648 9.327637 5.952217 6.590139 6.592761 42 H 4.932650 6.229567 2.322682 3.301710 4.062094 43 H 3.922627 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935829 6.035555 0.000000 10 N 15.565081 14.363223 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798543 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387382 2.478443 3.777675 11.369095 15 C 4.483510 3.303912 2.948105 4.632350 12.042539 16 C 4.463548 3.851726 3.561361 5.553272 12.878064 17 C 5.171864 4.474298 4.550284 6.586840 13.652189 18 C 5.876933 4.697266 5.042643 6.827027 13.624260 19 C 5.854335 4.226518 4.602382 6.121896 12.871632 20 C 5.189082 3.492229 3.579964 5.031798 12.097834 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853709 1.340050 8.896628 23 C 8.464715 7.974435 6.819448 2.304577 7.768996 24 C 8.872236 8.023581 7.007091 1.339337 6.856053 25 C 10.294594 9.331484 8.370364 2.436388 5.385378 26 C 11.290511 10.497979 9.456721 3.715768 4.829081 27 C 12.609339 11.719687 10.723716 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057336 2.591653 29 C 12.170094 10.893292 10.112861 4.213147 3.509165 30 C 10.800820 9.571880 8.762041 2.828602 4.830296 31 C 14.420517 13.253688 12.404930 6.455272 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437667 33 H 2.150118 3.232440 2.133300 6.588494 14.014623 34 H 4.277652 4.211285 3.686124 5.762598 13.109359 35 H 6.717973 5.603384 6.057389 7.740380 14.272609 36 H 6.272697 4.752951 4.177879 2.555495 9.723018 37 H 9.182674 8.872571 7.665647 3.341613 7.708179 38 H 11.137356 10.558535 9.431928 4.075384 5.628035 39 H 13.407446 12.625571 11.581737 5.820454 3.487425 40 H 12.668292 11.238208 10.563706 4.851490 3.491761 41 H 10.205704 8.824075 8.119693 2.464676 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992085 43 H 3.978747 3.228537 2.077084 4.578326 11.842980 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769658 2.560710 1.565043 0.000000 16 C 4.338632 3.967127 3.593590 2.566605 1.398186 17 C 4.837184 4.968769 4.736348 3.837540 2.399219 18 C 5.236752 5.727878 5.118607 4.366370 2.801340 19 C 5.064022 5.561361 4.439493 3.856486 2.418341 20 C 4.525810 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577741 2.567447 3.604793 23 C 8.823939 7.182670 5.640568 4.728964 5.828510 24 C 9.024815 7.610192 5.689059 4.789558 5.745715 25 C 10.388016 9.035297 7.007984 6.158270 7.019673 26 C 11.497070 10.004215 8.128206 7.292211 8.227055 27 C 12.762686 11.326794 9.363286 8.551488 9.422391 28 C 13.026413 11.765657 9.620938 8.834877 9.575748 29 C 12.065286 10.961032 8.701237 7.931402 8.566804 30 C 10.722105 9.590836 7.360328 6.558347 7.236957 31 C 14.399845 13.173552 10.993115 10.229283 10.929355 32 H 1.081648 3.131129 4.451170 5.275579 4.928658 33 H 3.147490 1.080315 2.847551 3.368734 4.164163 34 H 4.483176 3.737012 3.829956 2.795546 2.180507 35 H 6.035777 6.692346 6.195194 5.450042 3.885440 36 H 5.947798 5.249886 2.898852 2.193792 2.665981 37 H 9.650102 7.900616 6.552527 5.674572 6.790130 38 H 11.470723 9.839961 8.172715 7.338906 8.365190 39 H 13.631171 12.112333 10.244848 9.439312 10.353799 40 H 12.455315 11.501162 9.152754 8.425723 8.940024 41 H 10.015928 9.046866 6.723172 5.946537 6.502536 42 H 3.741556 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768328 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670939 4.970329 4.256547 2.987648 22 C 4.474620 5.641420 6.060492 5.462003 4.277782 23 C 6.407851 7.592255 8.189988 7.757743 6.643653 24 C 6.517461 7.594278 7.959655 7.360595 6.286516 25 C 7.820765 8.806673 9.051006 8.393174 7.398449 26 C 8.937034 9.957510 10.295996 9.709502 8.708146 27 C 10.161812 11.118402 11.365201 10.735918 9.791802 28 C 10.402947 11.258892 11.334108 10.610896 9.747317 29 C 9.468060 10.261425 10.221464 9.425541 8.602032 30 C 8.144012 8.995807 9.024507 8.245404 7.352392 31 C 11.762110 12.569387 12.582936 11.841171 11.030535 32 H 4.994007 5.232324 5.484345 5.383684 5.082661 33 H 4.294102 5.439468 6.345962 6.230622 5.234480 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263310 8.452345 9.129286 8.769131 7.671557 38 H 8.978532 10.067068 10.544716 10.047088 9.003625 39 H 11.040996 12.020768 12.328394 11.742671 10.788411 40 H 9.887691 10.583969 10.403029 9.542597 8.809222 41 H 7.483463 8.268559 8.183031 7.328579 6.472441 42 H 4.064222 5.020078 5.104664 4.179105 2.923250 43 H 4.457163 5.692980 6.160356 5.490160 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729671 3.019249 2.507521 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470383 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596907 7.811437 9.860512 10.016242 11.359711 33 H 4.653269 5.286627 6.634091 7.234622 8.680104 34 H 3.870445 4.582416 6.217924 6.558612 7.926467 35 H 6.000601 7.046096 9.119501 8.855518 9.882824 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209237 4.845877 2.713861 2.746347 2.166696 39 H 8.158390 6.875999 5.058448 4.652971 3.404579 40 H 6.950936 6.187925 5.914541 4.624443 3.405366 41 H 4.472438 3.771623 4.066815 2.666870 2.148453 42 H 2.698382 3.901786 6.112927 5.920515 7.114297 43 H 2.777341 3.505476 5.240664 5.412081 6.726024 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500431 13.749551 13.964539 12.959592 11.630837 33 H 9.535364 10.886263 11.441272 10.746802 9.377298 34 H 8.927059 10.207511 10.589833 9.768862 8.424975 35 H 11.122135 12.143706 12.059151 10.931340 9.791083 36 H 6.254359 7.325167 7.312270 6.219058 4.920520 37 H 2.886674 4.220067 5.268323 5.306648 4.317286 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320619 9.469736 9.576159 8.553777 7.267123 43 H 7.738716 8.987954 9.342330 8.528639 7.203483 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859956 4.163398 0.000000 34 H 11.975923 5.211655 3.837771 0.000000 35 H 13.263190 6.136683 7.332019 4.263156 0.000000 36 H 8.629112 6.780611 5.430799 4.509918 5.818790 37 H 6.600104 10.702230 7.246460 6.963585 10.042276 38 H 4.577256 12.504134 9.267425 8.838217 11.399780 39 H 2.671444 14.637293 11.605969 11.018091 13.107230 40 H 2.674208 13.299220 11.374055 10.289258 11.054655 41 H 4.595268 10.878909 8.945054 7.879089 8.937715 42 H 10.898838 4.583464 3.831373 4.534612 6.143607 43 H 10.716426 5.131478 2.763154 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611117 2.214121 0.000000 39 H 8.327166 4.662698 2.451956 0.000000 40 H 6.541636 6.332080 4.959925 4.304430 0.000000 41 H 4.109032 4.800554 4.301304 4.958711 2.479728 42 H 2.672822 7.088576 8.495649 10.404738 8.888821 43 H 3.319245 6.071377 7.703037 9.812223 9.057389 41 42 43 41 H 0.000000 42 H 6.523283 0.000000 43 H 6.685838 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278438347 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2655. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1897 1854. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2655. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1711 222. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000887 0.000000118 0.000000288 2 9 -0.000001266 -0.000001445 0.000000636 3 9 -0.000001287 -0.000000038 -0.000000536 4 8 0.000000052 -0.000000078 0.000000060 5 1 0.000000091 -0.000000348 0.000000334 6 7 -0.000000781 0.000000238 -0.000000546 7 7 -0.000001270 0.000000250 -0.000000779 8 7 -0.000000696 0.000000328 -0.000000559 9 7 0.000000442 0.000000126 -0.000000007 10 7 0.000001742 0.000000448 0.000000363 11 6 -0.000001320 0.000000259 -0.000000741 12 6 -0.000000553 0.000000336 -0.000000450 13 6 -0.000000506 0.000000389 -0.000000502 14 6 -0.000000341 0.000000078 -0.000000167 15 6 -0.000000776 -0.000000466 0.000000049 16 6 -0.000000873 -0.000000728 0.000000207 17 6 -0.000001286 -0.000001136 0.000000361 18 6 -0.000001681 -0.000001138 0.000000173 19 6 -0.000001686 -0.000000702 -0.000000083 20 6 -0.000001307 -0.000000356 -0.000000205 21 6 -0.000000201 0.000000041 -0.000000166 22 6 0.000000299 0.000000159 0.000000071 23 6 0.000001219 0.000000184 0.000000332 24 6 0.000000904 0.000000195 0.000000273 25 6 0.000001102 0.000000269 0.000000255 26 6 0.000001642 0.000000321 0.000000413 27 6 0.000001800 0.000000420 0.000000466 28 6 0.000001442 0.000000339 0.000000287 29 6 0.000000880 0.000000272 0.000000172 30 6 0.000000728 0.000000215 0.000000114 31 6 0.000001583 0.000000398 0.000000320 32 1 -0.000001671 0.000000142 -0.000000824 33 1 -0.000000083 0.000000373 -0.000000323 34 1 -0.000000525 -0.000000769 0.000000413 35 1 -0.000002035 -0.000001412 0.000000304 36 1 -0.000000480 0.000000094 -0.000000279 37 1 0.000001644 0.000000203 0.000000524 38 1 0.000001936 0.000000338 0.000000515 39 1 0.000002213 0.000000432 0.000000569 40 1 0.000000609 0.000000259 0.000000038 41 1 0.000000321 0.000000178 -0.000000013 42 1 -0.000000768 0.000000522 -0.000000743 43 1 -0.000000146 0.000000690 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002213 RMS 0.000000774 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 0.000000016 Search for a local minimum. Step number 116 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 116 DE= -2.27D-11 DEPred=-2.55D-12 R= 8.91D+00 Trust test= 8.91D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00089 0.00271 0.00429 0.00434 0.00646 Eigenvalues --- 0.01157 0.01516 0.01564 0.01689 0.01800 Eigenvalues --- 0.01829 0.01838 0.01947 0.02059 0.02074 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02195 0.02211 0.02219 0.02309 Eigenvalues --- 0.02402 0.02473 0.02497 0.02522 0.02572 Eigenvalues --- 0.02680 0.04018 0.04349 0.04798 0.05151 Eigenvalues --- 0.05526 0.06370 0.06669 0.07040 0.07389 Eigenvalues --- 0.07640 0.08451 0.09376 0.11923 0.12701 Eigenvalues --- 0.15154 0.15731 0.15818 0.15950 0.15967 Eigenvalues --- 0.15998 0.16006 0.16008 0.16043 0.16140 Eigenvalues --- 0.16221 0.16550 0.18880 0.21171 0.22042 Eigenvalues --- 0.22591 0.22975 0.23055 0.23649 0.23765 Eigenvalues --- 0.23839 0.24318 0.24765 0.24832 0.24964 Eigenvalues --- 0.25063 0.25301 0.25852 0.25950 0.26368 Eigenvalues --- 0.27589 0.29028 0.32255 0.33902 0.34365 Eigenvalues --- 0.34416 0.34818 0.35003 0.35239 0.35347 Eigenvalues --- 0.35370 0.35400 0.35450 0.35583 0.35815 Eigenvalues --- 0.35858 0.35982 0.36298 0.36718 0.40215 Eigenvalues --- 0.40798 0.41063 0.41433 0.42140 0.42493 Eigenvalues --- 0.43280 0.44376 0.44982 0.45655 0.46076 Eigenvalues --- 0.46517 0.46667 0.47156 0.47624 0.49016 Eigenvalues --- 0.49620 0.51256 0.51721 0.52458 0.52586 Eigenvalues --- 0.53741 0.54237 0.55295 0.55991 0.57165 Eigenvalues --- 0.60275 0.67737 1.26941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-4.80908739D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.94360959D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 -0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 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2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 0.00000 0.00000 -0.00000 -0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 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1.02222 D45 0.09491 0.00000 0.00000 0.00000 0.00000 0.09492 D46 -3.03436 0.00000 0.00000 0.00000 0.00000 -3.03436 D47 -1.95968 0.00000 0.00000 0.00000 0.00000 -1.95968 D48 1.19423 0.00000 0.00000 0.00000 0.00000 1.19423 D49 2.22541 0.00000 0.00000 0.00000 0.00000 2.22541 D50 -0.90387 0.00000 0.00000 0.00000 0.00000 -0.90386 D51 -3.10682 0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 -0.00000 -0.00000 -0.02302 D54 3.05273 0.00000 0.00000 -0.00000 -0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 -0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 -0.00000 0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 0.00000 0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 -0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08478 0.00000 0.00000 -0.00000 -0.00000 0.08477 D72 -3.11467 0.00000 0.00000 -0.00000 -0.00000 -3.11468 D73 -3.06895 0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 0.00000 0.00000 -0.00000 -0.00000 0.01479 D75 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D76 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12867 0.00000 0.00000 0.00001 0.00001 -3.12866 D78 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D79 -3.08506 0.00000 0.00000 0.00005 0.00005 -3.08501 D80 0.05685 0.00000 0.00000 0.00005 0.00005 0.05690 D81 0.06751 0.00000 0.00000 0.00005 0.00005 0.06757 D82 -3.07376 0.00000 0.00000 0.00005 0.00005 -3.07371 D83 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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=-5.572311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197574 5.351219 7.723073 2 9 0 -0.351437 7.412399 1.488942 3 9 0 2.969392 10.153667 4.811161 4 8 0 2.744493 5.923782 5.048024 5 1 0 1.798206 5.735788 4.992917 6 7 0 5.145895 6.096522 1.610934 7 7 0 4.904100 8.155165 2.515778 8 7 0 4.750339 7.200300 3.458163 9 7 0 1.890977 7.721233 8.747830 10 7 0 -0.116453 9.160987 15.935334 11 6 0 5.139600 7.442887 1.429938 12 6 0 4.892681 5.982988 2.900741 13 6 0 4.428726 7.546252 4.818433 14 6 0 2.933027 7.315287 5.139482 15 6 0 2.023391 8.094939 4.132474 16 6 0 1.200375 7.391788 3.247518 17 6 0 0.433766 8.101285 2.335447 18 6 0 0.406897 9.497979 2.325285 19 6 0 1.252961 10.178784 3.177277 20 6 0 2.057622 9.486815 4.038905 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215811 7.116936 7.596725 23 6 0 1.756129 5.499256 9.344246 24 6 0 1.640003 6.842448 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061436 6.429077 12.131484 27 6 0 0.705816 6.899094 13.385344 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753397 9.173303 12.535710 30 6 0 1.108286 8.692875 11.286394 31 6 0 0.182262 8.764375 14.884824 32 1 0 5.319728 7.913509 0.472843 33 1 0 4.804463 5.067709 3.467806 34 1 0 1.182466 6.309118 3.206030 35 1 0 -0.322578 9.997915 1.688757 36 1 0 2.599807 8.915536 6.602660 37 1 0 1.593512 4.616948 9.948375 38 1 0 1.182713 5.360141 11.993186 39 1 0 0.549819 6.207026 14.205498 40 1 0 0.632126 10.238551 12.699461 41 1 0 1.267561 9.378795 10.462031 42 1 0 4.684205 8.594210 4.960705 43 1 0 5.018553 6.927903 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785882 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653943 5.607054 4.196446 4.772312 7 N 6.504100 5.406178 3.606369 4.006899 4.651471 8 N 5.303316 5.472745 3.704693 2.860170 3.635293 9 N 2.600210 7.603634 4.751535 4.200939 4.248525 10 N 9.343997 14.553728 11.586849 11.713156 11.624732 11 C 7.254939 5.491439 4.846732 4.597256 5.174353 12 C 5.560361 5.615795 4.974265 3.037933 3.743539 13 C 4.270028 5.826953 2.988030 2.349844 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633508 2.789473 2.479144 17 C 6.300824 1.344499 4.095220 4.176008 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800372 2.877276 2.392822 2.688777 22 C 1.770325 6.631973 4.189151 2.863390 2.976874 23 C 1.686710 8.355104 6.609419 4.428839 4.357956 24 C 2.559288 8.494385 6.074200 4.894456 4.864184 25 C 3.990160 9.714691 7.077528 6.353435 6.299855 26 C 4.678320 10.780855 8.432082 7.298179 7.209897 27 C 6.056614 11.954315 9.446303 8.638191 8.542799 28 C 6.761471 12.167618 9.300132 9.129927 9.053252 29 C 6.313117 11.240663 8.095703 8.401743 8.354750 30 C 5.005044 9.988016 6.893930 7.018712 6.987718 31 C 8.185462 13.474507 10.544047 10.554461 10.470599 32 H 8.299338 5.783223 5.418799 5.614546 6.129817 33 H 4.998354 5.999731 5.571271 2.733757 3.436550 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022214 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092567 2.208853 3.374674 3.653031 37 H 2.419920 9.119176 7.677192 5.200578 5.084315 38 H 4.389065 10.812240 8.817687 7.140878 7.037308 39 H 6.743096 12.805311 10.473007 9.421049 9.308715 40 H 7.148502 11.603028 8.227715 9.034590 9.001413 41 H 4.958647 9.327604 5.952226 6.590138 6.592746 42 H 4.932646 6.229566 2.322683 3.301710 4.062094 43 H 3.922621 6.719987 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010584 6.935826 6.035552 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798541 14.321023 13 C 3.592228 2.428781 1.439948 4.680913 12.118230 14 C 4.339681 3.387381 2.478443 3.777675 11.369096 15 C 4.483510 3.303909 2.948104 4.632354 12.042545 16 C 4.463547 3.851722 3.561359 5.553278 12.878074 17 C 5.171862 4.474294 4.550282 6.586847 13.652202 18 C 5.876931 4.697262 5.042641 6.827034 13.624275 19 C 5.854334 4.226515 4.602381 6.121901 12.871644 20 C 5.189082 3.492227 3.579963 5.031801 12.097842 21 C 5.767081 4.600306 3.769000 2.378978 9.926759 22 C 6.742131 5.841305 4.853707 1.340050 8.896628 23 C 8.464713 7.974432 6.819444 2.304578 7.768994 24 C 8.872234 8.023577 7.007087 1.339337 6.856052 25 C 10.294591 9.331481 8.370361 2.436389 5.385378 26 C 11.290499 10.497965 9.456706 3.715767 4.829081 27 C 12.609328 11.719675 10.723703 4.856651 3.506385 28 C 13.016546 11.902435 11.022959 5.057337 2.591653 29 C 12.170100 10.893300 10.112869 4.213149 3.509164 30 C 10.800827 9.571888 8.762050 2.828604 4.830296 31 C 14.420515 13.253686 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150117 3.232440 2.133300 6.588493 14.014620 34 H 4.277651 4.211282 3.686122 5.762604 13.109368 35 H 6.717971 5.603379 6.057387 7.740389 14.272627 36 H 6.272697 4.752950 4.177879 2.555496 9.723020 37 H 9.182673 8.872568 7.665644 3.341613 7.708174 38 H 11.137335 10.558511 9.431901 4.075381 5.628036 39 H 13.407430 12.625552 11.581717 5.820453 3.487425 40 H 12.668305 11.238223 10.563722 4.851493 3.491760 41 H 10.205720 8.824094 8.119713 2.464680 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992082 43 H 3.978746 3.228537 2.077084 4.578322 11.842974 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769658 2.560710 1.565043 0.000000 16 C 4.338629 3.967126 3.593589 2.566605 1.398186 17 C 4.837180 4.968768 4.736347 3.837539 2.399219 18 C 5.236748 5.727876 5.118607 4.366369 2.801340 19 C 5.064019 5.561361 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523018 3.577738 2.567447 3.604795 23 C 8.823937 7.182667 5.640563 4.728964 5.828514 24 C 9.024812 7.610189 5.689054 4.789557 5.745719 25 C 10.388014 9.035294 7.007979 6.158270 7.019678 26 C 11.497057 10.004201 8.128188 7.292209 8.227066 27 C 12.762676 11.326781 9.363270 8.551486 9.422401 28 C 13.026411 11.765655 9.620934 8.834878 9.575753 29 C 12.065293 10.961040 8.701247 7.931405 8.566804 30 C 10.722112 9.590845 7.360338 6.558350 7.236955 31 C 14.399844 13.173549 10.993112 10.229284 10.929361 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483174 3.737011 3.829954 2.795546 2.180507 35 H 6.035773 6.692344 6.195193 5.450042 3.885440 36 H 5.947798 5.249886 2.898853 2.193792 2.665981 37 H 9.650100 7.900615 6.552523 5.674573 6.790134 38 H 11.470702 9.839937 8.172684 7.338900 8.365205 39 H 13.631155 12.112315 10.244825 9.439309 10.353813 40 H 12.455329 11.501176 9.152773 8.425728 8.940020 41 H 10.015944 9.046884 6.723197 5.946543 6.502527 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670940 4.970330 4.256548 2.987649 22 C 4.474624 5.641424 6.060496 5.462006 4.277783 23 C 6.407858 7.592264 8.189996 7.757749 6.643656 24 C 6.517469 7.594288 7.959664 7.360602 6.286520 25 C 7.820773 8.806684 9.051017 8.393183 7.398454 26 C 8.937056 9.957539 10.296024 9.709522 8.708156 27 C 10.161833 11.118430 11.365230 10.735938 9.791812 28 C 10.402956 11.258904 11.334121 10.610907 9.747323 29 C 9.468056 10.261420 10.221460 9.425541 8.602033 30 C 8.144006 8.995799 9.024500 8.245400 7.352392 31 C 11.762119 12.569400 12.582951 11.841183 11.030542 32 H 4.994004 5.232320 5.484341 5.383681 5.082659 33 H 4.294103 5.439468 6.345962 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263317 8.452353 9.129294 8.769136 7.671560 38 H 8.978565 10.067111 10.544757 10.047114 9.003638 39 H 11.041024 12.020807 12.328433 11.742697 10.788424 40 H 9.887679 10.583952 10.403013 9.542588 8.809220 41 H 7.483443 8.268532 8.183005 7.328563 6.472434 42 H 4.064221 5.020078 5.104664 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729669 3.019248 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470386 5.546248 4.968856 3.756113 2.421038 30 C 5.104669 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860510 10.016239 11.359708 33 H 4.653271 5.286627 6.634088 7.234620 8.680101 34 H 3.870446 4.582420 6.217931 6.558619 7.926475 35 H 6.000603 7.046101 9.119511 8.855529 9.882837 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209232 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950942 6.187928 5.914539 4.624443 3.405366 41 H 4.472444 3.771626 4.066813 2.666870 2.148453 42 H 2.698381 3.901783 6.112921 5.920508 7.114291 43 H 2.777341 3.505472 5.240656 5.412074 6.726017 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500420 13.749542 13.964537 12.959599 11.630844 33 H 9.535350 10.886250 11.441269 10.746809 9.377306 34 H 8.927081 10.207532 10.589842 9.768858 8.424968 35 H 11.122169 12.143740 12.059168 10.931335 9.791074 36 H 6.254356 7.325165 7.312272 6.219064 4.920526 37 H 2.886673 4.220065 5.268318 5.306643 4.317282 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320597 9.469717 9.576155 8.553788 7.267136 43 H 7.738688 8.987930 9.342323 8.528651 7.203498 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975931 5.211652 3.837771 0.000000 35 H 13.263207 6.136677 7.332019 4.263156 0.000000 36 H 8.629115 6.780610 5.430800 4.509919 5.818790 37 H 6.600099 10.702228 7.246458 6.963592 10.042285 38 H 4.577257 12.504115 9.267400 8.838251 11.399830 39 H 2.671444 14.637279 11.605950 11.018120 13.107277 40 H 2.674208 13.299233 11.374070 10.289245 11.054635 41 H 4.595268 10.878924 8.945073 7.879068 8.937684 42 H 10.898834 4.583464 3.831372 4.534612 6.143607 43 H 10.716420 5.131479 2.763153 4.512170 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611110 2.214124 0.000000 39 H 8.327162 4.662697 2.451957 0.000000 40 H 6.541645 6.332074 4.959925 4.304430 0.000000 41 H 4.109043 4.800549 4.301304 4.958711 2.479728 42 H 2.672822 7.088571 8.495613 10.404710 8.888844 43 H 3.319246 6.071371 7.702990 9.812188 9.057414 41 42 43 41 H 0.000000 42 H 6.523314 0.000000 43 H 6.685873 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277589147 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 4.22D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2161 412. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2498 1710. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000857 0.000000117 0.000000297 2 9 -0.000001275 -0.000001454 0.000000623 3 9 -0.000001349 -0.000000071 -0.000000554 4 8 0.000000064 -0.000000068 0.000000035 5 1 0.000000089 -0.000000342 0.000000328 6 7 -0.000000907 0.000000218 -0.000000586 7 7 -0.000001229 0.000000279 -0.000000752 8 7 -0.000000754 0.000000316 -0.000000613 9 7 0.000000407 0.000000130 0.000000023 10 7 0.000001731 0.000000447 0.000000361 11 6 -0.000001272 0.000000232 -0.000000690 12 6 -0.000000422 0.000000353 -0.000000429 13 6 -0.000000560 0.000000418 -0.000000536 14 6 -0.000000356 0.000000052 -0.000000137 15 6 -0.000000806 -0.000000426 0.000000032 16 6 -0.000000838 -0.000000728 0.000000243 17 6 -0.000001280 -0.000001106 0.000000344 18 6 -0.000001698 -0.000001125 0.000000198 19 6 -0.000001697 -0.000000750 -0.000000076 20 6 -0.000001208 -0.000000333 -0.000000202 21 6 -0.000000183 0.000000063 -0.000000195 22 6 0.000000312 0.000000111 0.000000106 23 6 0.000001266 0.000000216 0.000000327 24 6 0.000000892 0.000000178 0.000000297 25 6 0.000001103 0.000000268 0.000000230 26 6 0.000001643 0.000000335 0.000000357 27 6 0.000001788 0.000000377 0.000000461 28 6 0.000001438 0.000000333 0.000000272 29 6 0.000000896 0.000000303 0.000000154 30 6 0.000000755 0.000000167 0.000000092 31 6 0.000001587 0.000000426 0.000000397 32 1 -0.000001677 0.000000142 -0.000000822 33 1 -0.000000080 0.000000368 -0.000000317 34 1 -0.000000531 -0.000000775 0.000000415 35 1 -0.000002028 -0.000001417 0.000000304 36 1 -0.000000482 0.000000104 -0.000000270 37 1 0.000001650 0.000000205 0.000000504 38 1 0.000001913 0.000000346 0.000000530 39 1 0.000002205 0.000000431 0.000000577 40 1 0.000000614 0.000000265 0.000000047 41 1 0.000000328 0.000000181 -0.000000007 42 1 -0.000000764 0.000000526 -0.000000755 43 1 -0.000000142 0.000000685 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002205 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000015 Search for a local minimum. Step number 117 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 117 DE= 2.73D-12 DEPred=-5.57D-12 R=-4.90D-01 Trust test=-4.90D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00088 0.00295 0.00415 0.00435 0.00653 Eigenvalues --- 0.01157 0.01519 0.01566 0.01690 0.01800 Eigenvalues --- 0.01832 0.01838 0.01941 0.02059 0.02073 Eigenvalues --- 0.02076 0.02114 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02310 Eigenvalues --- 0.02405 0.02473 0.02498 0.02524 0.02571 Eigenvalues --- 0.02674 0.03998 0.04339 0.04794 0.05135 Eigenvalues --- 0.05527 0.06363 0.06666 0.07128 0.07384 Eigenvalues --- 0.07639 0.08451 0.09377 0.11941 0.12721 Eigenvalues --- 0.15218 0.15743 0.15824 0.15950 0.15967 Eigenvalues --- 0.15999 0.16007 0.16009 0.16044 0.16138 Eigenvalues --- 0.16224 0.16543 0.18900 0.21108 0.22042 Eigenvalues --- 0.22591 0.22981 0.23059 0.23656 0.23755 Eigenvalues --- 0.23836 0.24328 0.24776 0.24840 0.24971 Eigenvalues --- 0.25066 0.25303 0.25857 0.25956 0.26389 Eigenvalues --- 0.27610 0.29038 0.32256 0.33867 0.34371 Eigenvalues --- 0.34386 0.34819 0.35004 0.35238 0.35347 Eigenvalues --- 0.35370 0.35402 0.35450 0.35586 0.35819 Eigenvalues --- 0.35859 0.35989 0.36282 0.36708 0.40258 Eigenvalues --- 0.40802 0.41138 0.41472 0.42147 0.42495 Eigenvalues --- 0.43285 0.44404 0.45001 0.45657 0.46096 Eigenvalues --- 0.46548 0.46670 0.47161 0.47640 0.49043 Eigenvalues --- 0.49623 0.51268 0.51722 0.52474 0.52764 Eigenvalues --- 0.53711 0.54272 0.55275 0.55990 0.57158 Eigenvalues --- 0.60258 0.67692 1.26956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.19437702D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.75009251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 -0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 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2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 -0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.76747 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 -0.00000 0.00000 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0.00938 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D29 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 -0.00000 -0.00000 1.14619 D31 -0.96776 -0.00000 0.00000 -0.00000 -0.00000 -0.96776 D32 -3.01125 -0.00000 0.00000 -0.00000 -0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 -0.00000 -0.00000 -3.04700 D34 1.12223 -0.00000 0.00000 -0.00000 -0.00000 1.12223 D35 -0.92126 0.00000 0.00000 -0.00000 -0.00000 -0.92126 D36 -0.95802 -0.00000 0.00000 -0.00000 -0.00000 -0.95802 D37 -3.07197 0.00000 0.00000 -0.00000 -0.00000 -3.07197 D38 1.16773 0.00000 0.00000 -0.00000 -0.00000 1.16773 D39 -0.04576 0.00000 0.00000 0.00000 0.00000 -0.04576 D40 -3.12752 0.00000 0.00000 0.00000 0.00000 -3.12752 D41 1.99850 -0.00000 0.00000 0.00000 0.00000 1.99850 D42 -1.08325 -0.00000 0.00000 0.00000 0.00000 -1.08325 D43 -2.17921 0.00000 0.00000 0.00000 0.00000 -2.17921 D44 1.02222 0.00000 0.00000 0.00000 0.00000 1.02222 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-3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08477 D72 -3.11468 0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00000 -0.00000 -3.12866 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08501 -0.00000 0.00000 -0.00002 -0.00002 -3.08503 D80 0.05690 -0.00000 0.00000 -0.00002 -0.00002 0.05688 D81 0.06757 -0.00000 0.00000 -0.00002 -0.00002 0.06755 D82 -3.07371 -0.00000 0.00000 -0.00002 -0.00002 -3.07373 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.247772D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197582 5.351219 7.723074 2 9 0 -0.351441 7.412391 1.488949 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744500 5.923782 5.048024 5 1 0 1.798213 5.735785 4.992919 6 7 0 5.145896 6.096524 1.610932 7 7 0 4.904098 8.155168 2.515774 8 7 0 4.750340 7.200304 3.458161 9 7 0 1.890979 7.721232 8.747830 10 7 0 -0.116458 9.160989 15.935331 11 6 0 5.139598 7.442889 1.429935 12 6 0 4.892685 5.982992 2.900740 13 6 0 4.428728 7.546257 4.818431 14 6 0 2.933030 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132476 16 6 0 1.200375 7.391784 3.247521 17 6 0 0.433762 8.101279 2.335452 18 6 0 0.406889 9.497973 2.325291 19 6 0 1.252953 10.178780 3.177280 20 6 0 2.057618 9.486814 4.038907 21 6 0 2.582349 7.838043 6.474528 22 6 0 2.215816 7.116936 7.596725 23 6 0 1.756136 5.499255 9.344247 24 6 0 1.640006 6.842447 9.726897 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061415 6.429075 12.131478 27 6 0 0.705793 6.899093 13.385337 28 6 0 0.549586 8.275698 13.592403 29 6 0 0.753416 9.173304 12.535713 30 6 0 1.108307 8.692876 11.286398 31 6 0 0.182258 8.764376 14.884822 32 1 0 5.319722 7.913511 0.472839 33 1 0 4.804470 5.067713 3.467806 34 1 0 1.182468 6.309114 3.206034 35 1 0 -0.322590 9.997907 1.688764 36 1 0 2.599808 8.915537 6.602660 37 1 0 1.593523 4.616947 9.948375 38 1 0 1.182674 5.360138 11.993177 39 1 0 0.549779 6.207024 14.205488 40 1 0 0.632161 10.238554 12.699467 41 1 0 1.267598 9.378797 10.462039 42 1 0 4.684205 8.594215 4.960701 43 1 0 5.018558 6.927910 5.499763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043456 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439575 4.574098 0.966353 0.000000 6 N 6.826881 5.653946 5.607054 4.196444 4.772311 7 N 6.504101 5.406179 3.606369 4.006898 4.651471 8 N 5.303317 5.472746 3.704694 2.860169 3.635293 9 N 2.600210 7.603629 4.751535 4.200939 4.248524 10 N 9.343998 14.553720 11.586848 11.713156 11.624730 11 C 7.254939 5.491441 4.846732 4.597255 5.174352 12 C 5.560361 5.615798 4.974265 3.037932 3.743538 13 C 4.270030 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950414 15 C 4.522248 3.618553 2.365142 2.464171 2.521242 16 C 5.018854 2.345450 3.633507 2.789473 2.479144 17 C 6.300822 1.344499 4.095220 4.176008 3.810435 18 C 7.038339 2.371536 3.629860 5.064834 4.817269 19 C 6.697903 3.616276 2.369882 4.881536 4.830533 20 C 5.540381 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800371 2.877276 2.392822 2.688777 22 C 1.770325 6.631971 4.189152 2.863390 2.976874 23 C 1.686710 8.355099 6.609419 4.428839 4.357955 24 C 2.559289 8.494379 6.074201 4.894456 4.864183 25 C 3.990160 9.714684 7.077527 6.353435 6.299854 26 C 4.678320 10.780840 8.432083 7.298179 7.209893 27 C 6.056614 11.954300 9.446303 8.638191 8.542795 28 C 6.761471 12.167610 9.300131 9.129927 9.053251 29 C 6.313117 11.240664 8.095701 8.401743 8.354752 30 C 5.005045 9.988018 6.893928 7.018712 6.987720 31 C 8.185463 13.474499 10.544046 10.554461 10.470597 32 H 8.299337 5.783225 5.418801 5.614545 6.129816 33 H 4.998354 5.999734 5.571271 2.733756 3.436549 34 H 4.727755 2.553131 4.533223 2.445680 1.975046 35 H 8.022211 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119172 7.677192 5.200578 5.084314 38 H 4.389066 10.812218 8.817690 7.140878 7.037301 39 H 6.743096 12.805291 10.473009 9.421049 9.308710 40 H 7.148502 11.603034 8.227712 9.034590 9.001416 41 H 4.958647 9.327614 5.952222 6.590138 6.592750 42 H 4.932648 6.229567 2.322683 3.301710 4.062094 43 H 3.922623 6.719988 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565080 14.363222 13.535500 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798542 14.321024 13 C 3.592228 2.428781 1.439948 4.680915 12.118232 14 C 4.339680 3.387381 2.478443 3.777675 11.369096 15 C 4.483511 3.303910 2.948105 4.632352 12.042542 16 C 4.463548 3.851723 3.561361 5.553275 12.878068 17 C 5.171864 4.474296 4.550284 6.586843 13.652195 18 C 5.876934 4.697265 5.042643 6.827030 13.624267 19 C 5.854337 4.226518 4.602383 6.121898 12.871637 20 C 5.189083 3.492228 3.579964 5.031799 12.097838 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742131 5.841306 4.853708 1.340050 8.896628 23 C 8.464712 7.974433 6.819445 2.304577 7.768995 24 C 8.872234 8.023579 7.007088 1.339337 6.856052 25 C 10.294592 9.331483 8.370362 2.436388 5.385378 26 C 11.290503 10.497970 9.456712 3.715767 4.829081 27 C 12.609332 11.719680 10.723708 4.856651 3.506385 28 C 13.016547 11.902437 11.022961 5.057337 2.591653 29 C 12.170098 10.893298 10.112867 4.213149 3.509165 30 C 10.800824 9.571886 8.762047 2.828603 4.830296 31 C 14.420516 13.253688 12.404929 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588493 14.014621 34 H 4.277652 4.211283 3.686123 5.762601 13.109363 35 H 6.717975 5.603382 6.057389 7.740383 14.272616 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182672 8.872569 7.665645 3.341613 7.708176 38 H 11.137343 10.558520 9.431911 4.075382 5.628036 39 H 13.407435 12.625560 11.581725 5.820453 3.487425 40 H 12.668300 11.238218 10.563716 4.851492 3.491760 41 H 10.205714 8.824088 8.119706 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786079 11.992085 43 H 3.978746 3.228537 2.077084 4.578324 11.842977 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769659 2.560710 1.565043 0.000000 16 C 4.338630 3.967128 3.593590 2.566605 1.398186 17 C 4.837182 4.968771 4.736348 3.837539 2.399219 18 C 5.236752 5.727879 5.118607 4.366369 2.801340 19 C 5.064022 5.561363 4.439493 3.856486 2.418341 20 C 4.525811 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642286 2.497381 1.476007 2.421495 22 C 6.832573 5.523019 3.577740 2.567447 3.604794 23 C 8.823937 7.182668 5.640565 4.728964 5.828512 24 C 9.024813 7.610190 5.689056 4.789557 5.745717 25 C 10.388015 9.035295 7.007981 6.158270 7.019675 26 C 11.497062 10.004206 8.128195 7.292210 8.227061 27 C 12.762680 11.326786 9.363277 8.551487 9.422397 28 C 13.026412 11.765656 9.620936 8.834877 9.575750 29 C 12.065290 10.961037 8.701244 7.931404 8.566803 30 C 10.722110 9.590841 7.360335 6.558348 7.236955 31 C 14.399845 13.173550 10.993114 10.229284 10.929358 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483175 3.737013 3.829955 2.795546 2.180507 35 H 6.035777 6.692347 6.195194 5.450042 3.885440 36 H 5.947798 5.249886 2.898853 2.193792 2.665980 37 H 9.650100 7.900614 6.552524 5.674572 6.790132 38 H 11.470710 9.839946 8.172696 7.338902 8.365199 39 H 13.631161 12.112321 10.244834 9.439311 10.353807 40 H 12.455324 11.501171 9.152766 8.425726 8.940020 41 H 10.015939 9.046877 6.723188 5.946540 6.502530 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970329 4.256547 2.987648 22 C 4.474622 5.641422 6.060493 5.462004 4.277782 23 C 6.407855 7.592260 8.189992 7.757746 6.643655 24 C 6.517465 7.594283 7.959659 7.360598 6.286518 25 C 7.820769 8.806678 9.051011 8.393178 7.398452 26 C 8.937047 9.957527 10.296012 9.709513 8.708152 27 C 10.161824 11.118418 11.365217 10.735928 9.791808 28 C 10.402952 11.258897 11.334113 10.610901 9.747320 29 C 9.468056 10.261420 10.221458 9.425539 8.602032 30 C 8.144007 8.995800 9.024500 8.245400 7.352391 31 C 11.762114 12.569392 12.582943 11.841176 11.030538 32 H 4.994005 5.232322 5.484344 5.383684 5.082661 33 H 4.294105 5.439471 6.345965 6.230625 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891404 2.682006 37 H 7.263314 8.452350 9.129290 8.769133 7.671558 38 H 8.978552 10.067093 10.544740 10.047103 9.003632 39 H 11.041012 12.020790 12.328416 11.742685 10.788418 40 H 9.887682 10.583956 10.403016 9.542589 8.809220 41 H 7.483449 8.268540 8.183013 7.328567 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160357 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016240 11.359709 33 H 4.653270 5.286627 6.634088 7.234620 8.680101 34 H 3.870445 4.582418 6.217928 6.558615 7.926470 35 H 6.000601 7.046098 9.119506 8.855522 9.882829 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472442 3.771625 4.066814 2.666870 2.148453 42 H 2.698382 3.901785 6.112924 5.920512 7.114294 43 H 2.777341 3.505474 5.240659 5.412077 6.726020 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500424 13.749546 13.964538 12.959597 11.630842 33 H 9.535354 10.886254 11.441270 10.746806 9.377302 34 H 8.927071 10.207522 10.589837 9.768858 8.424969 35 H 11.122154 12.143724 12.059158 10.931333 9.791074 36 H 6.254357 7.325166 7.312271 6.219062 4.920524 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320606 9.469725 9.576158 8.553785 7.267133 43 H 7.738699 8.987939 9.342326 8.528647 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975927 5.211652 3.837773 0.000000 35 H 13.263197 6.136682 7.332022 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818789 37 H 6.600101 10.702228 7.246458 6.963588 10.042280 38 H 4.577257 12.504122 9.267409 8.838237 11.399809 39 H 2.671444 14.637284 11.605956 11.018108 13.107257 40 H 2.674208 13.299229 11.374064 10.289248 11.054639 41 H 4.595268 10.878919 8.945065 7.879074 8.937692 42 H 10.898837 4.583464 3.831372 4.534612 6.143608 43 H 10.716423 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541642 6.332076 4.959925 4.304430 0.000000 41 H 4.109039 4.800551 4.301304 4.958711 2.479728 42 H 2.672823 7.088573 8.495628 10.404722 8.888836 43 H 3.319246 6.071373 7.703008 9.812202 9.057405 41 42 43 41 H 0.000000 42 H 6.523303 0.000000 43 H 6.685860 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168471 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277991086 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.77D-15 for 2480. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2900 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2480. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3196 996. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000886 0.000000105 0.000000282 2 9 -0.000001273 -0.000001447 0.000000642 3 9 -0.000001274 -0.000000009 -0.000000513 4 8 0.000000049 -0.000000063 0.000000075 5 1 0.000000092 -0.000000357 0.000000326 6 7 -0.000000817 0.000000244 -0.000000538 7 7 -0.000001259 0.000000265 -0.000000750 8 7 -0.000000712 0.000000354 -0.000000570 9 7 0.000000418 0.000000151 0.000000045 10 7 0.000001739 0.000000443 0.000000354 11 6 -0.000001307 0.000000218 -0.000000723 12 6 -0.000000525 0.000000324 -0.000000472 13 6 -0.000000492 0.000000414 -0.000000545 14 6 -0.000000339 0.000000032 -0.000000185 15 6 -0.000000834 -0.000000417 -0.000000026 16 6 -0.000000834 -0.000000747 0.000000264 17 6 -0.000001275 -0.000001088 0.000000361 18 6 -0.000001693 -0.000001109 0.000000193 19 6 -0.000001717 -0.000000752 -0.000000126 20 6 -0.000001310 -0.000000406 -0.000000215 21 6 -0.000000186 0.000000072 -0.000000134 22 6 0.000000300 0.000000113 0.000000048 23 6 0.000001216 0.000000181 0.000000362 24 6 0.000000918 0.000000189 0.000000222 25 6 0.000001103 0.000000250 0.000000259 26 6 0.000001635 0.000000325 0.000000416 27 6 0.000001800 0.000000363 0.000000445 28 6 0.000001431 0.000000349 0.000000307 29 6 0.000000897 0.000000291 0.000000135 30 6 0.000000735 0.000000235 0.000000117 31 6 0.000001588 0.000000412 0.000000353 32 1 -0.000001674 0.000000146 -0.000000814 33 1 -0.000000078 0.000000368 -0.000000328 34 1 -0.000000518 -0.000000763 0.000000403 35 1 -0.000002005 -0.000001420 0.000000311 36 1 -0.000000477 0.000000096 -0.000000275 37 1 0.000001649 0.000000211 0.000000518 38 1 0.000001926 0.000000342 0.000000521 39 1 0.000002209 0.000000431 0.000000571 40 1 0.000000611 0.000000268 0.000000042 41 1 0.000000324 0.000000177 -0.000000005 42 1 -0.000000783 0.000000517 -0.000000741 43 1 -0.000000144 0.000000689 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002209 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000025 RMS 0.000000006 Search for a local minimum. Step number 118 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 118 Trust test= 0.00D+00 RLast= 4.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00090 0.00283 0.00425 0.00434 0.00648 Eigenvalues --- 0.01157 0.01517 0.01566 0.01690 0.01800 Eigenvalues --- 0.01831 0.01839 0.01944 0.02059 0.02073 Eigenvalues --- 0.02076 0.02115 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02195 0.02211 0.02219 0.02310 Eigenvalues --- 0.02403 0.02473 0.02496 0.02523 0.02569 Eigenvalues --- 0.02676 0.04012 0.04350 0.04797 0.05142 Eigenvalues --- 0.05527 0.06362 0.06669 0.07086 0.07384 Eigenvalues --- 0.07643 0.08451 0.09379 0.11929 0.12712 Eigenvalues --- 0.15190 0.15735 0.15822 0.15949 0.15968 Eigenvalues --- 0.15999 0.16008 0.16009 0.16043 0.16139 Eigenvalues --- 0.16221 0.16552 0.18894 0.21131 0.22042 Eigenvalues --- 0.22592 0.22978 0.23056 0.23657 0.23762 Eigenvalues --- 0.23835 0.24324 0.24774 0.24840 0.24972 Eigenvalues --- 0.25066 0.25302 0.25856 0.25953 0.26383 Eigenvalues --- 0.27603 0.29033 0.32260 0.33891 0.34372 Eigenvalues --- 0.34402 0.34821 0.35004 0.35237 0.35346 Eigenvalues --- 0.35370 0.35401 0.35450 0.35585 0.35819 Eigenvalues --- 0.35859 0.35990 0.36304 0.36716 0.40224 Eigenvalues --- 0.40811 0.41145 0.41439 0.42161 0.42494 Eigenvalues --- 0.43292 0.44405 0.44998 0.45656 0.46085 Eigenvalues --- 0.46531 0.46669 0.47168 0.47663 0.49031 Eigenvalues --- 0.49626 0.51278 0.51709 0.52473 0.52687 Eigenvalues --- 0.53726 0.54259 0.55267 0.55999 0.57161 Eigenvalues --- 0.60260 0.67729 1.26952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-5.07144497D-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= 8.99753926D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 -0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 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0.00002 0.00002 0.06756 D82 -3.07373 0.00000 0.00000 0.00001 0.00001 -3.07371 D83 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13413 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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=-4.637726D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197576 5.351219 7.723073 2 9 0 -0.351437 7.412398 1.488943 3 9 0 2.969391 10.153668 4.811160 4 8 0 2.744494 5.923782 5.048023 5 1 0 1.798207 5.735787 4.992918 6 7 0 5.145896 6.096521 1.610934 7 7 0 4.904099 8.155165 2.515776 8 7 0 4.750339 7.200301 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116454 9.160987 15.935333 11 6 0 5.139600 7.442886 1.429937 12 6 0 4.892682 5.982988 2.900742 13 6 0 4.428727 7.546253 4.818433 14 6 0 2.933027 7.315287 5.139482 15 6 0 2.023391 8.094938 4.132474 16 6 0 1.200375 7.391787 3.247518 17 6 0 0.433765 8.101284 2.335448 18 6 0 0.406895 9.497978 2.325287 19 6 0 1.252959 10.178783 3.177278 20 6 0 2.057621 9.486815 4.038906 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756132 5.499255 9.344246 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061431 6.429076 12.131483 27 6 0 0.705810 6.899093 13.385342 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753401 9.173303 12.535710 30 6 0 1.108291 8.692875 11.286395 31 6 0 0.182261 8.764375 14.884824 32 1 0 5.319727 7.913509 0.472842 33 1 0 4.804466 5.067710 3.467807 34 1 0 1.182467 6.309117 3.206031 35 1 0 -0.322582 9.997913 1.688759 36 1 0 2.599807 8.915537 6.602659 37 1 0 1.593516 4.616948 9.948375 38 1 0 1.182704 5.360140 11.993184 39 1 0 0.549810 6.207025 14.205496 40 1 0 0.632134 10.238552 12.699462 41 1 0 1.267570 9.378795 10.462033 42 1 0 4.684205 8.594211 4.960704 43 1 0 5.018554 6.927905 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826881 5.653945 5.607055 4.196445 4.772312 7 N 6.504100 5.406178 3.606369 4.006899 4.651471 8 N 5.303316 5.472745 3.704694 2.860170 3.635293 9 N 2.600210 7.603633 4.751535 4.200939 4.248524 10 N 9.343997 14.553727 11.586849 11.713156 11.624731 11 C 7.254939 5.491439 4.846733 4.597255 5.174353 12 C 5.560360 5.615797 4.974265 3.037933 3.743539 13 C 4.270028 5.826953 2.988030 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176008 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770325 6.631973 4.189152 2.863390 2.976874 23 C 1.686710 8.355103 6.609419 4.428839 4.357956 24 C 2.559288 8.494384 6.074201 4.894456 4.864183 25 C 3.990160 9.714689 7.077528 6.353435 6.299854 26 C 4.678320 10.780852 8.432082 7.298179 7.209896 27 C 6.056614 11.954311 9.446303 8.638191 8.542798 28 C 6.761471 12.167617 9.300132 9.129927 9.053251 29 C 6.313117 11.240663 8.095702 8.401743 8.354750 30 C 5.005044 9.988017 6.893930 7.018712 6.987718 31 C 8.185463 13.474505 10.544046 10.554461 10.470598 32 H 8.299337 5.783224 5.418801 5.614545 6.129817 33 H 4.998353 5.999734 5.571272 2.733757 3.436551 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119176 7.677192 5.200578 5.084314 38 H 4.389065 10.812235 8.817688 7.140878 7.037306 39 H 6.743096 12.805306 10.473008 9.421049 9.308714 40 H 7.148502 11.603029 8.227714 9.034590 9.001413 41 H 4.958647 9.327606 5.952225 6.590138 6.592746 42 H 4.932646 6.229566 2.322683 3.301710 4.062094 43 H 3.922620 6.719988 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010584 6.935827 6.035553 0.000000 10 N 15.565079 14.363222 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798541 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851722 3.561360 5.553277 12.878072 17 C 5.171863 4.474294 4.550283 6.586846 13.652201 18 C 5.876933 4.697264 5.042642 6.827033 13.624273 19 C 5.854336 4.226517 4.602382 6.121900 12.871642 20 C 5.189083 3.492228 3.579964 5.031800 12.097841 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853707 1.340050 8.896628 23 C 8.464712 7.974432 6.819444 2.304578 7.768995 24 C 8.872234 8.023578 7.007087 1.339337 6.856052 25 C 10.294591 9.331481 8.370361 2.436388 5.385378 26 C 11.290500 10.497966 9.456707 3.715767 4.829081 27 C 12.609329 11.719676 10.723704 4.856651 3.506385 28 C 13.016546 11.902436 11.022959 5.057337 2.591653 29 C 12.170100 10.893299 10.112869 4.213149 3.509165 30 C 10.800826 9.571888 8.762049 2.828604 4.830296 31 C 14.420515 13.253687 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588493 14.014620 34 H 4.277651 4.211282 3.686122 5.762603 13.109367 35 H 6.717973 5.603381 6.057388 7.740387 14.272624 36 H 6.272698 4.752951 4.177880 2.555496 9.723020 37 H 9.182672 8.872568 7.665644 3.341613 7.708175 38 H 11.137336 10.558513 9.431903 4.075381 5.628036 39 H 13.407431 12.625554 11.581718 5.820453 3.487425 40 H 12.668304 11.238223 10.563721 4.851493 3.491760 41 H 10.205718 8.824093 8.119712 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786078 11.992083 43 H 3.978746 3.228538 2.077084 4.578322 11.842974 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769659 2.560710 1.565043 0.000000 16 C 4.338629 3.967127 3.593589 2.566605 1.398186 17 C 4.837181 4.968770 4.736348 3.837539 2.399219 18 C 5.236750 5.727878 5.118607 4.366369 2.801340 19 C 5.064021 5.561362 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523018 3.577739 2.567447 3.604795 23 C 8.823936 7.182667 5.640563 4.728964 5.828513 24 C 9.024812 7.610189 5.689054 4.789557 5.745718 25 C 10.388014 9.035294 7.007980 6.158270 7.019677 26 C 11.497058 10.004202 8.128190 7.292209 8.227065 27 C 12.762677 11.326782 9.363272 8.551486 9.422400 28 C 13.026411 11.765655 9.620935 8.834878 9.575753 29 C 12.065292 10.961039 8.701246 7.931405 8.566803 30 C 10.722112 9.590844 7.360338 6.558349 7.236955 31 C 14.399844 13.173549 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483174 3.737012 3.829954 2.795546 2.180507 35 H 6.035775 6.692346 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900614 6.552523 5.674573 6.790133 38 H 11.470704 9.839938 8.172687 7.338901 8.365204 39 H 13.631156 12.112316 10.244827 9.439310 10.353812 40 H 12.455328 11.501175 9.152771 8.425728 8.940020 41 H 10.015943 9.046882 6.723195 5.946542 6.502528 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670940 4.970330 4.256547 2.987648 22 C 4.474623 5.641424 6.060495 5.462005 4.277783 23 C 6.407857 7.592263 8.189995 7.757748 6.643656 24 C 6.517468 7.594287 7.959662 7.360601 6.286519 25 C 7.820772 8.806682 9.051015 8.393181 7.398453 26 C 8.937054 9.957537 10.296021 9.709519 8.708155 27 C 10.161831 11.118427 11.365226 10.735935 9.791811 28 C 10.402955 11.258903 11.334119 10.610905 9.747322 29 C 9.468056 10.261420 10.221459 9.425540 8.602032 30 C 8.144006 8.995799 9.024500 8.245400 7.352392 31 C 11.762118 12.569398 12.582948 11.841181 11.030541 32 H 4.994004 5.232321 5.484343 5.383683 5.082661 33 H 4.294104 5.439470 6.345964 6.230624 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263317 8.452353 9.129293 8.769136 7.671560 38 H 8.978562 10.067107 10.544753 10.047112 9.003637 39 H 11.041022 12.020803 12.328429 11.742694 10.788423 40 H 9.887680 10.583952 10.403013 9.542588 8.809220 41 H 7.483444 8.268533 8.183007 7.328563 6.472435 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216438 4.264430 2.793727 29 C 6.470386 5.546248 4.968856 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860509 10.016240 11.359708 33 H 4.653271 5.286626 6.634087 7.234619 8.680100 34 H 3.870446 4.582420 6.217931 6.558618 7.926474 35 H 6.000602 7.046100 9.119509 8.855527 9.882835 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209232 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950941 6.187928 5.914539 4.624443 3.405366 41 H 4.472444 3.771626 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112921 5.920509 7.114292 43 H 2.777341 3.505473 5.240656 5.412074 6.726017 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500421 13.749543 13.964538 12.959599 11.630844 33 H 9.535350 10.886250 11.441269 10.746808 9.377305 34 H 8.927079 10.207529 10.589841 9.768858 8.424968 35 H 11.122165 12.143736 12.059165 10.931334 9.791073 36 H 6.254356 7.325166 7.312272 6.219063 4.920526 37 H 2.886674 4.220066 5.268319 5.306644 4.317282 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320599 9.469719 9.576156 8.553788 7.267136 43 H 7.738691 8.987932 9.342324 8.528650 7.203496 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859952 4.163398 0.000000 34 H 11.975930 5.211651 3.837772 0.000000 35 H 13.263204 6.136680 7.332021 4.263156 0.000000 36 H 8.629115 6.780611 5.430800 4.509918 5.818789 37 H 6.600100 10.702228 7.246457 6.963591 10.042284 38 H 4.577257 12.504116 9.267401 8.838248 11.399824 39 H 2.671444 14.637280 11.605951 11.018117 13.107272 40 H 2.674208 13.299233 11.374068 10.289245 11.054635 41 H 4.595268 10.878923 8.945070 7.879069 8.937685 42 H 10.898835 4.583465 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611110 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541644 6.332075 4.959925 4.304430 0.000000 41 H 4.109042 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495617 10.404713 8.888842 43 H 3.319246 6.071370 7.702994 9.812191 9.057412 41 42 43 41 H 0.000000 42 H 6.523311 0.000000 43 H 6.685869 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168472 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277472479 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3203 1119. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 2834 2589. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 2 cycles NFock= 2 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 0.000000894 0.000000094 0.000000204 2 9 -0.000001269 -0.000001436 0.000000651 3 9 -0.000001332 -0.000000064 -0.000000560 4 8 0.000000079 -0.000000056 0.000000057 5 1 0.000000072 -0.000000347 0.000000330 6 7 -0.000000867 0.000000245 -0.000000551 7 7 -0.000001244 0.000000301 -0.000000756 8 7 -0.000000735 0.000000341 -0.000000585 9 7 0.000000390 0.000000225 0.000000075 10 7 0.000001733 0.000000447 0.000000358 11 6 -0.000001293 0.000000200 -0.000000702 12 6 -0.000000467 0.000000317 -0.000000468 13 6 -0.000000522 0.000000414 -0.000000549 14 6 -0.000000315 -0.000000028 -0.000000215 15 6 -0.000000861 -0.000000294 -0.000000047 16 6 -0.000000862 -0.000000775 0.000000244 17 6 -0.000001255 -0.000001051 0.000000355 18 6 -0.000001608 -0.000000926 0.000000286 19 6 -0.000001704 -0.000001207 -0.000000091 20 6 -0.000001321 -0.000000168 -0.000000275 21 6 -0.000000154 0.000000107 -0.000000209 22 6 0.000000304 0.000000046 0.000000080 23 6 0.000001226 0.000000202 0.000000428 24 6 0.000000903 0.000000136 0.000000290 25 6 0.000001099 0.000000261 0.000000250 26 6 0.000001632 0.000000338 0.000000387 27 6 0.000001795 0.000000312 0.000000429 28 6 0.000001439 0.000000345 0.000000265 29 6 0.000000914 0.000000322 0.000000105 30 6 0.000000749 0.000000200 0.000000109 31 6 0.000001571 0.000000442 0.000000442 32 1 -0.000001679 0.000000145 -0.000000810 33 1 -0.000000078 0.000000365 -0.000000323 34 1 -0.000000520 -0.000000779 0.000000404 35 1 -0.000002010 -0.000001441 0.000000321 36 1 -0.000000482 0.000000138 -0.000000263 37 1 0.000001643 0.000000184 0.000000524 38 1 0.000001902 0.000000337 0.000000521 39 1 0.000002184 0.000000426 0.000000585 40 1 0.000000628 0.000000276 0.000000057 41 1 0.000000346 0.000000185 -0.000000004 42 1 -0.000000781 0.000000537 -0.000000742 43 1 -0.000000142 0.000000683 -0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002184 RMS 0.000000775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000040 Search for a local minimum. Step number 119 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 119 Trust test= 0.00D+00 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00099 0.00300 0.00407 0.00436 0.00656 Eigenvalues --- 0.01158 0.01520 0.01564 0.01687 0.01795 Eigenvalues --- 0.01806 0.01838 0.01939 0.02059 0.02072 Eigenvalues --- 0.02076 0.02114 0.02138 0.02144 0.02180 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02311 Eigenvalues --- 0.02410 0.02476 0.02500 0.02526 0.02597 Eigenvalues --- 0.02679 0.04012 0.04351 0.04794 0.05152 Eigenvalues --- 0.05528 0.06369 0.06659 0.07123 0.07390 Eigenvalues --- 0.07645 0.08451 0.09345 0.11942 0.12730 Eigenvalues --- 0.15251 0.15736 0.15805 0.15947 0.15965 Eigenvalues --- 0.15999 0.16008 0.16009 0.16040 0.16126 Eigenvalues --- 0.16209 0.16539 0.18908 0.21057 0.22043 Eigenvalues --- 0.22592 0.22978 0.23052 0.23643 0.23725 Eigenvalues --- 0.23837 0.24287 0.24766 0.24820 0.24962 Eigenvalues --- 0.25054 0.25309 0.25858 0.25961 0.26369 Eigenvalues --- 0.27536 0.29018 0.32185 0.33799 0.34253 Eigenvalues --- 0.34377 0.34817 0.35003 0.35233 0.35346 Eigenvalues --- 0.35370 0.35404 0.35449 0.35586 0.35808 Eigenvalues --- 0.35861 0.35980 0.36184 0.36702 0.40281 Eigenvalues --- 0.40770 0.41150 0.41432 0.42169 0.42494 Eigenvalues --- 0.43341 0.44424 0.44983 0.45658 0.45940 Eigenvalues --- 0.46546 0.46673 0.47175 0.47711 0.48933 Eigenvalues --- 0.49680 0.51314 0.51735 0.52377 0.52546 Eigenvalues --- 0.53612 0.54305 0.55297 0.56043 0.57159 Eigenvalues --- 0.60224 0.67507 1.26960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.04089382D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.89027383D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 -0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 -0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 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2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 -0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00001 0.00001 3.13474 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 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0.00938 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D29 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D30 1.14619 0.00000 0.00000 -0.00000 -0.00000 1.14619 D31 -0.96776 0.00000 0.00000 -0.00000 -0.00000 -0.96776 D32 -3.01125 0.00000 0.00000 -0.00000 -0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 -0.00000 -0.00000 -3.04701 D34 1.12223 0.00000 0.00000 -0.00000 -0.00000 1.12223 D35 -0.92126 0.00000 0.00000 -0.00000 -0.00000 -0.92126 D36 -0.95802 -0.00000 0.00000 -0.00000 -0.00000 -0.95802 D37 -3.07197 0.00000 0.00000 -0.00000 -0.00000 -3.07197 D38 1.16773 -0.00000 0.00000 -0.00000 -0.00000 1.16773 D39 -0.04576 -0.00000 0.00000 0.00000 0.00000 -0.04576 D40 -3.12752 -0.00000 0.00000 0.00000 0.00000 -3.12752 D41 1.99850 0.00000 0.00000 0.00000 0.00000 1.99850 D42 -1.08325 0.00000 0.00000 0.00000 0.00000 -1.08325 D43 -2.17921 0.00000 0.00000 0.00000 0.00000 -2.17921 D44 1.02222 0.00000 0.00000 0.00000 0.00000 1.02222 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-3.10815 -0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 -0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00001 0.00001 -3.11467 D73 -3.06895 -0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00001 -0.00001 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00001 -0.00001 0.00249 D79 -3.08501 -0.00000 0.00000 -0.00008 -0.00008 -3.08509 D80 0.05690 -0.00000 0.00000 -0.00008 -0.00008 0.05682 D81 0.06756 -0.00000 0.00000 -0.00008 -0.00008 0.06748 D82 -3.07371 -0.00000 0.00000 -0.00008 -0.00008 -3.07379 D83 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00001 -0.00001 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00245 D86 -3.13413 -0.00000 0.00000 -0.00001 -0.00001 -3.13414 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00001 0.00001 3.13581 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00414 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 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=-1.498186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197603 5.351219 7.723078 2 9 0 -0.351451 7.412358 1.488966 3 9 0 2.969371 10.153670 4.811154 4 8 0 2.744520 5.923782 5.048028 5 1 0 1.798235 5.735777 4.992924 6 7 0 5.145898 6.096541 1.610926 7 7 0 4.904093 8.155184 2.515768 8 7 0 4.750343 7.200320 3.458156 9 7 0 1.890984 7.721231 8.747831 10 7 0 -0.116468 9.160994 15.935325 11 6 0 5.139593 7.442906 1.429928 12 6 0 4.892691 5.983008 2.900735 13 6 0 4.428733 7.546272 4.818426 14 6 0 2.933038 7.315289 5.139484 15 6 0 2.023388 8.094930 4.132479 16 6 0 1.200373 7.391768 3.247531 17 6 0 0.433751 8.101254 2.335463 18 6 0 0.406868 9.497948 2.325297 19 6 0 1.252931 10.178763 3.177281 20 6 0 2.057605 9.486806 4.038906 21 6 0 2.582357 7.838043 6.474530 22 6 0 2.215827 7.116935 7.596728 23 6 0 1.756152 5.499254 9.344250 24 6 0 1.640012 6.842445 9.726898 25 6 0 1.265422 7.317471 11.067666 26 6 0 1.061345 6.429071 12.131461 27 6 0 0.705720 6.899090 13.385319 28 6 0 0.549582 8.275701 13.592400 29 6 0 0.753482 9.173311 12.535726 30 6 0 1.108375 8.692881 11.286413 31 6 0 0.182251 8.764381 14.884817 32 1 0 5.319712 7.913529 0.472832 33 1 0 4.804483 5.067729 3.467801 34 1 0 1.182475 6.309097 3.206046 35 1 0 -0.322616 9.997875 1.688772 36 1 0 2.599811 8.915537 6.602661 37 1 0 1.593548 4.616945 9.948380 38 1 0 1.182545 5.360129 11.993148 39 1 0 0.549650 6.207018 14.205456 40 1 0 0.632280 10.238565 12.699493 41 1 0 1.267720 9.378805 10.462067 42 1 0 4.684199 8.594233 4.960693 43 1 0 5.018572 6.927933 5.499757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043446 0.000000 3 F 5.669080 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785879 4.439572 4.574099 0.966353 0.000000 6 N 6.826884 5.653945 5.607051 4.196443 4.772306 7 N 6.504106 5.406187 3.606368 4.006901 4.651471 8 N 5.303321 5.472748 3.704692 2.860169 3.635291 9 N 2.600210 7.603620 4.751537 4.200938 4.248524 10 N 9.343999 14.553702 11.586846 11.713157 11.624730 11 C 7.254943 5.491447 4.846730 4.597256 5.174350 12 C 5.560364 5.615796 4.974262 3.037930 3.743533 13 C 4.270036 5.826955 2.988028 2.349844 3.198103 14 C 3.327671 4.911576 2.857539 1.407194 1.950414 15 C 4.522245 3.618553 2.365142 2.464172 2.521242 16 C 5.018848 2.345450 3.633508 2.789474 2.479142 17 C 6.300815 1.344499 4.095220 4.176009 3.810433 18 C 7.038334 2.371536 3.629860 5.064834 4.817268 19 C 6.697900 3.616275 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809129 5.800370 2.877278 2.392822 2.688778 22 C 1.770325 6.631964 4.189154 2.863390 2.976874 23 C 1.686711 8.355086 6.609421 4.428840 4.357953 24 C 2.559289 8.494366 6.074203 4.894456 4.864181 25 C 3.990160 9.714669 7.077528 6.353435 6.299852 26 C 4.678322 10.780796 8.432087 7.298179 7.209881 27 C 6.056616 11.954258 9.446306 8.638191 8.542785 28 C 6.761473 12.167594 9.300130 9.129927 9.053250 29 C 6.313118 11.240674 8.095695 8.401743 8.354760 30 C 5.005045 9.988033 6.893924 7.018712 6.987730 31 C 8.185465 13.474481 10.544043 10.554461 10.470597 32 H 8.299341 5.783234 5.418799 5.614546 6.129815 33 H 4.998357 5.999728 5.571268 2.733751 3.436541 34 H 4.727748 2.553131 4.533223 2.445680 1.975042 35 H 8.022205 2.593386 4.539904 6.106567 5.794904 36 H 3.757855 6.092567 2.208855 3.374674 3.653034 37 H 2.419919 9.119158 7.677194 5.200578 5.084311 38 H 4.389068 10.812152 8.817699 7.140879 7.037280 39 H 6.743098 12.805231 10.473013 9.421049 9.308694 40 H 7.148503 11.603064 8.227702 9.034590 9.001431 41 H 4.958648 9.327656 5.952213 6.590139 6.592770 42 H 4.932654 6.229566 2.322680 3.301710 4.062093 43 H 3.922632 6.719990 3.883140 2.526596 3.471121 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010586 6.935831 6.035556 0.000000 10 N 15.565082 14.363224 13.535503 7.600188 0.000000 11 C 1.358491 1.319791 2.079440 8.011406 15.523677 12 C 1.319322 2.206055 1.346414 6.798544 14.321027 13 C 3.592228 2.428781 1.439948 4.680919 12.118236 14 C 4.339679 3.387383 2.478443 3.777675 11.369094 15 C 4.483509 3.303914 2.948104 4.632348 12.042535 16 C 4.463547 3.851729 3.561362 5.553268 12.878057 17 C 5.171862 4.474302 4.550284 6.586836 13.652181 18 C 5.876930 4.697268 5.042642 6.827024 13.624254 19 C 5.854331 4.226518 4.602380 6.121895 12.871628 20 C 5.189079 3.492229 3.579962 5.031797 12.097831 21 C 5.767080 4.600308 3.769001 2.378978 9.926757 22 C 6.742132 5.841309 4.853710 1.340050 8.896628 23 C 8.464717 7.974438 6.819451 2.304577 7.768997 24 C 8.872238 8.023584 7.007093 1.339337 6.856053 25 C 10.294595 9.331487 8.370367 2.436388 5.385379 26 C 11.290519 10.497988 9.456731 3.715769 4.829081 27 C 12.609345 11.719695 10.723725 4.856651 3.506385 28 C 13.016550 11.902440 11.022964 5.057336 2.591653 29 C 12.170090 10.893288 10.112857 4.213146 3.509165 30 C 10.800815 9.571876 8.762036 2.828600 4.830296 31 C 14.420518 13.253690 12.404932 6.455272 1.161939 32 H 2.151026 2.098743 3.121699 8.959283 16.437668 33 H 2.150117 3.232440 2.133300 6.588494 14.014626 34 H 4.277653 4.211290 3.686125 5.762594 13.109353 35 H 6.717969 5.603384 6.057388 7.740378 14.272601 36 H 6.272696 4.752951 4.177879 2.555496 9.723016 37 H 9.182676 8.872574 7.665650 3.341613 7.708181 38 H 11.137369 10.558550 9.431944 4.075386 5.628035 39 H 13.407456 12.625582 11.581750 5.820454 3.487425 40 H 12.668284 11.238199 10.563697 4.851489 3.491761 41 H 10.205695 8.824065 8.119681 2.464673 5.649777 42 H 4.203875 2.493747 2.050606 4.786084 11.992088 43 H 3.978747 3.228536 2.077084 4.578330 11.842984 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318099 3.259940 1.547105 0.000000 15 C 4.176081 3.769656 2.560710 1.565044 0.000000 16 C 4.338634 3.967126 3.593590 2.566606 1.398186 17 C 4.837186 4.968768 4.736348 3.837540 2.399219 18 C 5.236752 5.727875 5.118606 4.366370 2.801340 19 C 5.064020 5.561357 4.439491 3.856486 2.418340 20 C 4.525809 4.648629 3.161578 2.587111 1.395438 21 C 5.669533 4.642285 2.497382 1.476007 2.421495 22 C 6.832575 5.523019 3.577743 2.567447 3.604792 23 C 8.823942 7.182673 5.640573 4.728964 5.828508 24 C 9.024817 7.610194 5.689062 4.789558 5.745713 25 C 10.388019 9.035300 7.007988 6.158270 7.019671 26 C 11.497077 10.004224 8.128218 7.292213 8.227049 27 C 12.762693 11.326802 9.363297 8.551489 9.422384 28 C 13.026414 11.765660 9.620941 8.834877 9.575745 29 C 12.065282 10.961029 8.701233 7.931400 8.566804 30 C 10.722101 9.590832 7.360322 6.558345 7.236958 31 C 14.399847 13.173554 10.993118 10.229283 10.929352 32 H 1.081648 3.131129 4.451170 5.275580 4.928659 33 H 3.147490 1.080315 2.847552 3.368732 4.164160 34 H 4.483180 3.737012 3.829956 2.795546 2.180507 35 H 6.035776 6.692342 6.195193 5.450043 3.885440 36 H 5.947798 5.249884 2.898851 2.193792 2.665982 37 H 9.650104 7.900619 6.552531 5.674573 6.790128 38 H 11.470737 9.839976 8.172735 7.338909 8.365182 39 H 13.631182 12.112345 10.244863 9.439314 10.353790 40 H 12.455307 11.501154 9.152744 8.425721 8.940027 41 H 10.015919 9.046855 6.723158 5.946534 6.502542 42 H 3.741556 3.332476 1.087991 2.175829 2.831106 43 H 4.104065 2.768329 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788376 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970329 4.256547 2.987649 22 C 4.474617 5.641417 6.060490 5.462002 4.277782 23 C 6.407846 7.592249 8.189984 7.757741 6.643653 24 C 6.517456 7.594272 7.959650 7.360593 6.286515 25 C 7.820759 8.806666 9.051001 8.393171 7.398448 26 C 8.937021 9.957492 10.295980 9.709492 8.708141 27 C 10.161799 11.118385 11.365186 10.735909 9.791797 28 C 10.402941 11.258884 11.334101 10.610893 9.747315 29 C 9.468061 10.261428 10.221467 9.425544 8.602033 30 C 8.144015 8.995812 9.024513 8.245408 7.352394 31 C 11.762104 12.569379 12.582930 11.841167 11.030532 32 H 4.994011 5.232328 5.484346 5.383682 5.082660 33 H 4.294099 5.439464 6.345958 6.230617 5.234477 34 H 1.083613 2.128457 3.397949 3.870414 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383752 36 H 3.941725 4.854261 4.841904 3.891407 2.682009 37 H 7.263305 8.452340 9.129282 8.769129 7.671556 38 H 8.978513 10.067042 10.544693 10.047074 9.003619 39 H 11.040978 12.020744 12.328373 11.742657 10.788404 40 H 9.887698 10.583980 10.403041 9.542605 8.809225 41 H 7.483474 8.268575 8.183048 7.328592 6.472447 42 H 4.064221 5.020077 5.104662 4.179102 2.923248 43 H 4.457163 5.692980 6.160356 5.490158 4.177229 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024911 4.729672 3.019249 2.507521 1.400915 27 C 7.222354 5.986290 4.403769 3.776262 2.420707 28 C 7.415375 6.329865 5.216440 4.264431 2.793727 29 C 6.470381 5.546246 4.968859 3.756113 2.421038 30 C 5.104663 4.162191 3.793529 2.477668 1.401523 31 C 8.794973 7.743756 6.620884 5.694123 4.223441 32 H 6.596908 7.811438 9.860515 10.016244 11.359712 33 H 4.653268 5.286627 6.634093 7.234624 8.680106 34 H 3.870444 4.582413 6.217918 6.558606 7.926460 35 H 6.000602 7.046095 9.119497 8.855513 9.882818 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941651 38 H 6.209241 4.845879 2.713860 2.746348 2.166697 39 H 8.158392 6.876000 5.058448 4.652971 3.404579 40 H 6.950933 6.187924 5.914542 4.624443 3.405366 41 H 4.472434 3.771621 4.066816 2.666869 2.148453 42 H 2.698382 3.901788 6.112932 5.920519 7.114301 43 H 2.777341 3.505479 5.240671 5.412087 6.726030 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500438 13.749558 13.964540 12.959588 11.630833 33 H 9.535373 10.886271 11.441275 10.746798 9.377293 34 H 8.927044 10.207497 10.589827 9.768864 8.424977 35 H 11.122116 12.143688 12.059144 10.931346 9.791090 36 H 6.254361 7.325168 7.312269 6.219055 4.920517 37 H 2.886674 4.220068 5.268325 5.306651 4.317289 38 H 1.084647 2.129297 3.385087 3.875415 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320632 9.469748 9.576163 8.553771 7.267117 43 H 7.738734 8.987970 9.342335 8.528633 7.203476 31 32 33 34 35 31 C 0.000000 32 H 15.323929 0.000000 33 H 12.859958 4.163398 0.000000 34 H 11.975916 5.211659 3.837767 0.000000 35 H 13.263183 6.136683 7.332015 4.263156 0.000000 36 H 8.629112 6.780611 5.430797 4.509918 5.818792 37 H 6.600106 10.702232 7.246462 6.963579 10.042271 38 H 4.577256 12.504146 9.267441 8.838196 11.399753 39 H 2.671444 14.637303 11.605982 11.018072 13.107205 40 H 2.674208 13.299213 11.374047 10.289265 11.054670 41 H 4.595268 10.878901 8.945044 7.879100 8.937736 42 H 10.898841 4.583463 3.831374 4.534612 6.143605 43 H 10.716431 5.131478 2.763157 4.512173 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611121 2.214119 0.000000 39 H 8.327168 4.662698 2.451956 0.000000 40 H 6.541632 6.332083 4.959925 4.304430 0.000000 41 H 4.109026 4.800557 4.301304 4.958711 2.479727 42 H 2.672821 7.088580 8.495671 10.404755 8.888808 43 H 3.319243 6.071383 7.703066 9.812246 9.057375 41 42 43 41 H 0.000000 42 H 6.523266 0.000000 43 H 6.685819 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584987 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278791579 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3462 1166. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2457 1692. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000891 0.000000172 0.000000433 2 9 -0.000001271 -0.000001467 0.000000593 3 9 -0.000001248 -0.000000054 -0.000000523 4 8 0.000000076 -0.000000064 0.000000027 5 1 0.000000057 -0.000000350 0.000000337 6 7 -0.000000691 0.000000252 -0.000000619 7 7 -0.000001276 0.000000157 -0.000000831 8 7 -0.000000643 0.000000275 -0.000000552 9 7 0.000000506 0.000000068 -0.000000105 10 7 0.000001764 0.000000442 0.000000345 11 6 -0.000001359 0.000000345 -0.000000796 12 6 -0.000000622 0.000000417 -0.000000356 13 6 -0.000000577 0.000000345 -0.000000398 14 6 -0.000000404 0.000000253 -0.000000208 15 6 -0.000000628 -0.000000764 0.000000237 16 6 -0.000000872 -0.000000644 0.000000152 17 6 -0.000001287 -0.000001120 0.000000378 18 6 -0.000001687 -0.000001289 0.000000100 19 6 -0.000001733 -0.000000413 -0.000000107 20 6 -0.000001298 -0.000000399 -0.000000141 21 6 -0.000000232 -0.000000035 -0.000000243 22 6 0.000000268 0.000000230 0.000000128 23 6 0.000001217 0.000000170 0.000000173 24 6 0.000000878 0.000000199 0.000000394 25 6 0.000001105 0.000000326 0.000000232 26 6 0.000001659 0.000000310 0.000000359 27 6 0.000001778 0.000000545 0.000000535 28 6 0.000001472 0.000000275 0.000000247 29 6 0.000000857 0.000000263 0.000000265 30 6 0.000000746 0.000000126 0.000000054 31 6 0.000001548 0.000000401 0.000000326 32 1 -0.000001660 0.000000130 -0.000000852 33 1 -0.000000094 0.000000374 -0.000000301 34 1 -0.000000553 -0.000000764 0.000000440 35 1 -0.000002076 -0.000001411 0.000000312 36 1 -0.000000487 0.000000095 -0.000000278 37 1 0.000001642 0.000000208 0.000000519 38 1 0.000001954 0.000000330 0.000000507 39 1 0.000002226 0.000000436 0.000000565 40 1 0.000000598 0.000000251 0.000000034 41 1 0.000000309 0.000000184 -0.000000023 42 1 -0.000000727 0.000000521 -0.000000748 43 1 -0.000000126 0.000000674 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002226 RMS 0.000000779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000052 Search for a local minimum. Step number 120 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 120 DE= 4.50D-11 DEPred=-1.50D-11 R=-3.00D+00 Trust test=-3.00D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00116 0.00290 0.00431 0.00435 0.00655 Eigenvalues --- 0.01154 0.01518 0.01560 0.01685 0.01791 Eigenvalues --- 0.01805 0.01838 0.01945 0.02058 0.02072 Eigenvalues --- 0.02076 0.02111 0.02138 0.02145 0.02179 Eigenvalues --- 0.02185 0.02195 0.02211 0.02219 0.02311 Eigenvalues --- 0.02403 0.02474 0.02493 0.02520 0.02582 Eigenvalues --- 0.02691 0.04036 0.04351 0.04771 0.05165 Eigenvalues --- 0.05522 0.06312 0.06671 0.07045 0.07377 Eigenvalues --- 0.07636 0.08451 0.09367 0.12006 0.12678 Eigenvalues --- 0.15088 0.15740 0.15813 0.15949 0.15967 Eigenvalues --- 0.15997 0.16008 0.16008 0.16041 0.16137 Eigenvalues --- 0.16220 0.16550 0.18890 0.20956 0.22042 Eigenvalues --- 0.22591 0.22971 0.23057 0.23650 0.23761 Eigenvalues --- 0.23833 0.24303 0.24759 0.24827 0.24964 Eigenvalues --- 0.25062 0.25301 0.25851 0.25945 0.26352 Eigenvalues --- 0.27566 0.29029 0.32232 0.33901 0.34363 Eigenvalues --- 0.34405 0.34818 0.35002 0.35238 0.35346 Eigenvalues --- 0.35367 0.35393 0.35450 0.35584 0.35817 Eigenvalues --- 0.35858 0.35980 0.36301 0.36730 0.40116 Eigenvalues --- 0.40731 0.41096 0.41409 0.42148 0.42493 Eigenvalues --- 0.43314 0.44373 0.44972 0.45662 0.46011 Eigenvalues --- 0.46517 0.46668 0.47163 0.47630 0.49022 Eigenvalues --- 0.49655 0.51280 0.51682 0.52422 0.52579 Eigenvalues --- 0.53728 0.54184 0.55250 0.55990 0.57135 Eigenvalues --- 0.60236 0.67725 1.26923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.20624343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47802 0.52198 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 0.00000 3.34543 R2 3.18742 -0.00000 -0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 -0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 -0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 -0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 -0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92360 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 -0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 0.00000 2.78925 R23 2.64219 0.00000 -0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 -0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 -0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 -0.00000 0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 -0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 -0.00000 0.00000 2.58326 R31 2.61416 -0.00000 -0.00000 0.00000 0.00000 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0.07656 D59 3.13971 -0.00000 -0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 -0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 -0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 -0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 -0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 -0.00000 -0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 -0.00000 -0.00000 -0.00000 -0.04451 D71 0.08478 0.00000 -0.00000 0.00000 -0.00000 0.08478 D72 -3.11467 -0.00000 -0.00000 0.00000 -0.00000 -3.11467 D73 -3.06895 0.00000 -0.00000 0.00000 0.00000 -3.06895 D74 0.01479 0.00000 -0.00000 0.00000 -0.00000 0.01479 D75 0.00538 0.00000 0.00000 0.00000 0.00000 0.00538 D76 3.13654 0.00000 -0.00000 0.00000 -0.00000 3.13654 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.354160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197591 5.351218 7.723075 2 9 0 -0.351450 7.412380 1.488962 3 9 0 2.969387 10.153667 4.811156 4 8 0 2.744510 5.923781 5.048025 5 1 0 1.798224 5.735781 4.992922 6 7 0 5.145898 6.096532 1.610927 7 7 0 4.904094 8.155174 2.515770 8 7 0 4.750343 7.200310 3.458157 9 7 0 1.890982 7.721231 8.747829 10 7 0 -0.116465 9.160992 15.935327 11 6 0 5.139594 7.442896 1.429930 12 6 0 4.892690 5.982998 2.900736 13 6 0 4.428733 7.546261 4.818428 14 6 0 2.933036 7.315287 5.139483 15 6 0 2.023391 8.094934 4.132479 16 6 0 1.200373 7.391778 3.247528 17 6 0 0.433755 8.101271 2.335462 18 6 0 0.406878 9.497965 2.325299 19 6 0 1.252945 10.178774 3.177285 20 6 0 2.057615 9.486810 4.038908 21 6 0 2.582355 7.838042 6.474529 22 6 0 2.215822 7.116935 7.596726 23 6 0 1.756141 5.499255 9.344248 24 6 0 1.640008 6.842446 9.726896 25 6 0 1.265421 7.317472 11.067665 26 6 0 1.061388 6.429074 12.131471 27 6 0 0.705764 6.899093 13.385329 28 6 0 0.549582 8.275700 13.592400 29 6 0 0.753439 9.173307 12.535716 30 6 0 1.108331 8.692878 11.286402 31 6 0 0.182252 8.764379 14.884818 32 1 0 5.319714 7.913519 0.472834 33 1 0 4.804481 5.067719 3.467802 34 1 0 1.182468 6.309108 3.206042 35 1 0 -0.322605 9.997896 1.688777 36 1 0 2.599814 8.915536 6.602660 37 1 0 1.593530 4.616946 9.948376 38 1 0 1.182626 5.360135 11.993166 39 1 0 0.549729 6.207023 14.205475 40 1 0 0.632202 10.238559 12.699474 41 1 0 1.267643 9.378800 10.462047 42 1 0 4.684207 8.594220 4.960698 43 1 0 5.018566 6.927916 5.499758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043448 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789775 4.946496 4.242477 0.000000 5 H 2.785879 4.439574 4.574099 0.966353 0.000000 6 N 6.826885 5.653952 5.607051 4.196445 4.772311 7 N 6.504103 5.406183 3.606365 4.006898 4.651470 8 N 5.303320 5.472750 3.704691 2.860170 3.635292 9 N 2.600210 7.603621 4.751536 4.200939 4.248523 10 N 9.343998 14.553705 11.586848 11.713157 11.624729 11 C 7.254942 5.491446 4.846728 4.597255 5.174351 12 C 5.560365 5.615803 4.974263 3.037933 3.743538 13 C 4.270033 5.826956 2.988028 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950414 15 C 4.522245 3.618553 2.365142 2.464171 2.521242 16 C 5.018849 2.345450 3.633507 2.789473 2.479143 17 C 6.300816 1.344499 4.095220 4.176009 3.810434 18 C 7.038334 2.371536 3.629859 5.064834 4.817268 19 C 6.697899 3.616276 2.369882 4.881536 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800369 2.877277 2.392823 2.688777 22 C 1.770325 6.631965 4.189153 2.863390 2.976873 23 C 1.686710 8.355089 6.609421 4.428840 4.357953 24 C 2.559289 8.494368 6.074202 4.894457 4.864181 25 C 3.990160 9.714671 7.077528 6.353436 6.299852 26 C 4.678321 10.780817 8.432085 7.298180 7.209887 27 C 6.056615 11.954276 9.446305 8.638192 8.542790 28 C 6.761472 12.167596 9.300132 9.129927 9.053249 29 C 6.313117 11.240659 8.095699 8.401744 8.354754 30 C 5.005045 9.988016 6.893927 7.018712 6.987722 31 C 8.185464 13.474483 10.544046 10.554462 10.470596 32 H 8.299340 5.783230 5.418796 5.614544 6.129815 33 H 4.998360 5.999739 5.571270 2.733757 3.436551 34 H 4.727750 2.553131 4.533223 2.445680 1.975044 35 H 8.022204 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092564 2.208854 3.374674 3.653032 37 H 2.419919 9.119161 7.677193 5.200578 5.084311 38 H 4.389066 10.812187 8.817694 7.140879 7.037293 39 H 6.743097 12.805261 10.473011 9.421050 9.308703 40 H 7.148502 11.603036 8.227709 9.034591 9.001420 41 H 4.958648 9.327622 5.952220 6.590139 6.592757 42 H 4.932651 6.229569 2.322681 3.301710 4.062094 43 H 3.922628 6.719990 3.883141 2.526594 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010587 6.935828 6.035556 0.000000 10 N 15.565083 14.363224 13.535503 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523677 12 C 1.319322 2.206055 1.346414 6.798545 14.321028 13 C 3.592228 2.428781 1.439948 4.680918 12.118235 14 C 4.339680 3.387381 2.478443 3.777676 11.369095 15 C 4.483512 3.303910 2.948105 4.632348 12.042537 16 C 4.463552 3.851726 3.561363 5.553269 12.878059 17 C 5.171868 4.474298 4.550286 6.586836 13.652182 18 C 5.876937 4.697266 5.042645 6.827023 13.624253 19 C 5.854337 4.226517 4.602383 6.121893 12.871627 20 C 5.189082 3.492227 3.579964 5.031796 12.097832 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742133 5.841307 4.853710 1.340050 8.896628 23 C 8.464717 7.974436 6.819449 2.304577 7.768996 24 C 8.872238 8.023581 7.007092 1.339337 6.856053 25 C 10.294595 9.331485 8.370366 2.436388 5.385378 26 C 11.290512 10.497977 9.456721 3.715768 4.829082 27 C 12.609339 11.719686 10.723716 4.856651 3.506385 28 C 13.016550 11.902438 11.022964 5.057337 2.591653 29 C 12.170097 10.893294 10.112865 4.213148 3.509165 30 C 10.800823 9.571882 8.762044 2.828602 4.830296 31 C 14.420519 13.253689 12.404932 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588497 14.014627 34 H 4.277658 4.211286 3.686127 5.762595 13.109354 35 H 6.717978 5.603385 6.057392 7.740374 14.272599 36 H 6.272697 4.752950 4.177879 2.555496 9.723018 37 H 9.182677 8.872572 7.665649 3.341613 7.708178 38 H 11.137355 10.558532 9.431925 4.075383 5.628036 39 H 13.407446 12.625569 11.581736 5.820454 3.487425 40 H 12.668296 11.238211 10.563711 4.851491 3.491761 41 H 10.205708 8.824079 8.119698 2.464676 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992087 43 H 3.978746 3.228538 2.077084 4.578329 11.842983 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517259 0.000000 14 C 4.318097 3.259943 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338633 3.967131 3.593591 2.566606 1.398186 17 C 4.837186 4.968774 4.736349 3.837540 2.399219 18 C 5.236754 5.727882 5.118608 4.366369 2.801340 19 C 5.064022 5.561363 4.439494 3.856486 2.418341 20 C 4.525809 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523021 3.577742 2.567447 3.604792 23 C 8.823940 7.182673 5.640570 4.728964 5.828508 24 C 9.024816 7.610194 5.689060 4.789558 5.745713 25 C 10.388017 9.035300 7.007985 6.158271 7.019671 26 C 11.497069 10.004216 8.128205 7.292211 8.227054 27 C 12.762686 11.326795 9.363286 8.551488 9.422390 28 C 13.026414 11.765660 9.620940 8.834877 9.575746 29 C 12.065288 10.961036 8.701241 7.931403 8.566800 30 C 10.722107 9.590840 7.360332 6.558347 7.236953 31 C 14.399846 13.173554 10.993117 10.229284 10.929353 32 H 1.081648 3.131129 4.451170 5.275578 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483179 3.737018 3.829957 2.795546 2.180507 35 H 6.035780 6.692351 6.195195 5.450042 3.885440 36 H 5.947797 5.249886 2.898852 2.193792 2.665980 37 H 9.650104 7.900620 6.552529 5.674573 6.790128 38 H 11.470721 9.839960 8.172712 7.338905 8.365190 39 H 13.631170 12.112333 10.244846 9.439312 10.353798 40 H 12.455318 11.501167 9.152760 8.425724 8.940020 41 H 10.015931 9.046871 6.723179 5.946538 6.502531 42 H 3.741557 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768327 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788376 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538723 4.670937 4.970327 4.256545 2.987647 22 C 4.474617 5.641417 6.060488 5.462000 4.277780 23 C 6.407848 7.592251 8.189983 7.757740 6.643652 24 C 6.517458 7.594274 7.959650 7.360592 6.286515 25 C 7.820761 8.806667 9.051000 8.393170 7.398448 26 C 8.937033 9.957508 10.295993 9.709500 8.708145 27 C 10.161810 11.118399 11.365198 10.735916 9.791801 28 C 10.402943 11.258885 11.334101 10.610892 9.747315 29 C 9.468053 10.261416 10.221453 9.425534 8.602029 30 C 8.144005 8.995798 9.024497 8.245397 7.352389 31 C 11.762105 12.569380 12.582929 11.841167 11.030533 32 H 4.994008 5.232325 5.484346 5.383683 5.082659 33 H 4.294108 5.439474 6.345967 6.230625 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941723 4.854258 4.841900 3.891403 2.682006 37 H 7.263307 8.452341 9.129282 8.769128 7.671555 38 H 8.978533 10.067069 10.544717 10.047088 9.003625 39 H 11.040995 12.020767 12.328393 11.742669 10.788410 40 H 9.887683 10.583957 10.403017 9.542588 8.809219 41 H 7.483453 8.268546 8.183018 7.328570 6.472437 42 H 4.064224 5.020080 5.104666 4.179106 2.923251 43 H 4.457163 5.692981 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729671 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470383 5.546247 4.968858 3.756113 2.421038 30 C 5.104666 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620883 5.694123 4.223440 32 H 6.596906 7.811436 9.860513 10.016242 11.359711 33 H 4.653272 5.286630 6.634094 7.234626 8.680107 34 H 3.870443 4.582414 6.217921 6.558608 7.926463 35 H 6.000599 7.046092 9.119495 8.855511 9.882816 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941650 38 H 6.209236 4.845877 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652971 3.404579 40 H 6.950937 6.187926 5.914541 4.624443 3.405366 41 H 4.472439 3.771623 4.066815 2.666870 2.148453 42 H 2.698382 3.901787 6.112928 5.920515 7.114298 43 H 2.777342 3.505478 5.240666 5.412084 6.726027 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500430 13.749551 13.964539 12.959594 11.630838 33 H 9.535366 10.886265 11.441276 10.746807 9.377303 34 H 8.927057 10.207508 10.589829 9.768855 8.424968 35 H 11.122131 12.143701 12.059142 10.931327 9.791070 36 H 6.254359 7.325167 7.312271 6.219059 4.920522 37 H 2.886674 4.220067 5.268322 5.306647 4.317285 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320617 9.469735 9.576161 8.553781 7.267128 43 H 7.738715 8.987954 9.342333 8.528645 7.203490 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859959 4.163398 0.000000 34 H 11.975918 5.211656 3.837778 0.000000 35 H 13.263180 6.136685 7.332025 4.263156 0.000000 36 H 8.629113 6.780610 5.430800 4.509917 5.818787 37 H 6.600103 10.702231 7.246464 6.963581 10.042269 38 H 4.577257 12.504132 9.267425 8.838218 11.399780 39 H 2.671444 14.637292 11.605970 11.018090 13.107227 40 H 2.674208 13.299223 11.374061 10.289249 11.054639 41 H 4.595268 10.878912 8.945061 7.879079 8.937698 42 H 10.898840 4.583465 3.831372 4.534614 6.143609 43 H 10.716430 5.131479 2.763152 4.512173 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611116 2.214122 0.000000 39 H 8.327165 4.662698 2.451956 0.000000 40 H 6.541638 6.332079 4.959925 4.304430 0.000000 41 H 4.109035 4.800553 4.301304 4.958711 2.479728 42 H 2.672822 7.088577 8.495644 10.404735 8.888827 43 H 3.319245 6.071380 7.703032 9.812221 9.057398 41 42 43 41 H 0.000000 42 H 6.523291 0.000000 43 H 6.685849 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168468 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278651783 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000036 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2521 1380. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000870 0.000000124 0.000000323 2 9 -0.000001286 -0.000001464 0.000000623 3 9 -0.000001250 0.000000023 -0.000000477 4 8 0.000000039 -0.000000050 0.000000073 5 1 0.000000100 -0.000000357 0.000000318 6 7 -0.000000838 0.000000241 -0.000000542 7 7 -0.000001246 0.000000263 -0.000000728 8 7 -0.000000730 0.000000371 -0.000000587 9 7 0.000000410 0.000000110 0.000000067 10 7 0.000001736 0.000000444 0.000000352 11 6 -0.000001304 0.000000203 -0.000000710 12 6 -0.000000500 0.000000326 -0.000000471 13 6 -0.000000485 0.000000443 -0.000000555 14 6 -0.000000381 0.000000014 -0.000000129 15 6 -0.000000821 -0.000000451 -0.000000027 16 6 -0.000000811 -0.000000753 0.000000282 17 6 -0.000001281 -0.000001100 0.000000370 18 6 -0.000001761 -0.000001212 0.000000137 19 6 -0.000001713 -0.000000497 -0.000000129 20 6 -0.000001273 -0.000000546 -0.000000191 21 6 -0.000000194 0.000000057 -0.000000084 22 6 0.000000321 0.000000119 0.000000018 23 6 0.000001241 0.000000174 0.000000326 24 6 0.000000931 0.000000232 0.000000164 25 6 0.000001100 0.000000244 0.000000258 26 6 0.000001622 0.000000318 0.000000426 27 6 0.000001788 0.000000387 0.000000443 28 6 0.000001426 0.000000352 0.000000325 29 6 0.000000903 0.000000274 0.000000157 30 6 0.000000743 0.000000245 0.000000120 31 6 0.000001604 0.000000396 0.000000313 32 1 -0.000001674 0.000000147 -0.000000815 33 1 -0.000000078 0.000000364 -0.000000329 34 1 -0.000000519 -0.000000755 0.000000400 35 1 -0.000002006 -0.000001405 0.000000299 36 1 -0.000000476 0.000000070 -0.000000280 37 1 0.000001650 0.000000232 0.000000502 38 1 0.000001924 0.000000353 0.000000523 39 1 0.000002210 0.000000435 0.000000564 40 1 0.000000613 0.000000264 0.000000039 41 1 0.000000324 0.000000172 -0.000000003 42 1 -0.000000786 0.000000506 -0.000000746 43 1 -0.000000142 0.000000686 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002210 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000020 Search for a local minimum. Step number 121 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 121 DE= -4.00D-11 DEPred=-1.35D-11 R= 2.96D+00 Trust test= 2.96D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00114 0.00300 0.00419 0.00434 0.00658 Eigenvalues --- 0.01157 0.01521 0.01563 0.01692 0.01800 Eigenvalues --- 0.01819 0.01839 0.01940 0.02059 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02180 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02475 0.02503 0.02527 0.02589 Eigenvalues --- 0.02685 0.04035 0.04348 0.04742 0.05143 Eigenvalues --- 0.05527 0.06350 0.06666 0.07143 0.07371 Eigenvalues --- 0.07646 0.08452 0.09370 0.12003 0.12732 Eigenvalues --- 0.15244 0.15741 0.15822 0.15950 0.15966 Eigenvalues --- 0.15998 0.16008 0.16009 0.16045 0.16138 Eigenvalues --- 0.16225 0.16545 0.18887 0.21093 0.22043 Eigenvalues --- 0.22592 0.22983 0.23060 0.23656 0.23759 Eigenvalues --- 0.23839 0.24318 0.24769 0.24824 0.24962 Eigenvalues --- 0.25057 0.25311 0.25855 0.25957 0.26385 Eigenvalues --- 0.27575 0.29037 0.32266 0.33876 0.34368 Eigenvalues --- 0.34389 0.34814 0.35003 0.35235 0.35347 Eigenvalues --- 0.35370 0.35404 0.35450 0.35584 0.35812 Eigenvalues --- 0.35854 0.35981 0.36247 0.36704 0.40271 Eigenvalues --- 0.40777 0.41150 0.41492 0.42163 0.42493 Eigenvalues --- 0.43297 0.44416 0.44924 0.45660 0.46032 Eigenvalues --- 0.46553 0.46670 0.47174 0.47609 0.49065 Eigenvalues --- 0.49639 0.51279 0.51716 0.52463 0.52639 Eigenvalues --- 0.53720 0.54302 0.55287 0.56012 0.57164 Eigenvalues --- 0.60241 0.67678 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.93227126D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13675234D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92360 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76747 -0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 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-0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.749759D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197592 5.351219 7.723076 2 9 0 -0.351446 7.412376 1.488958 3 9 0 2.969381 10.153668 4.811157 4 8 0 2.744510 5.923781 5.048026 5 1 0 1.798224 5.735781 4.992921 6 7 0 5.145899 6.096534 1.610928 7 7 0 4.904094 8.155176 2.515771 8 7 0 4.750342 7.200312 3.458158 9 7 0 1.890981 7.721231 8.747830 10 7 0 -0.116463 9.160992 15.935328 11 6 0 5.139595 7.442899 1.429931 12 6 0 4.892690 5.983000 2.900737 13 6 0 4.428731 7.546263 4.818429 14 6 0 2.933035 7.315287 5.139483 15 6 0 2.023390 8.094933 4.132478 16 6 0 1.200374 7.391776 3.247526 17 6 0 0.433756 8.101267 2.335458 18 6 0 0.406878 9.497961 2.325296 19 6 0 1.252942 10.178772 3.177283 20 6 0 2.057612 9.486809 4.038907 21 6 0 2.582353 7.838042 6.474529 22 6 0 2.215821 7.116935 7.596726 23 6 0 1.756143 5.499255 9.344248 24 6 0 1.640008 6.842446 9.726897 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061381 6.429074 12.131470 27 6 0 0.705758 6.899092 13.385328 28 6 0 0.549584 8.275700 13.592401 29 6 0 0.753448 9.173308 12.535719 30 6 0 1.108339 8.692879 11.286404 31 6 0 0.182255 8.764379 14.884819 32 1 0 5.319716 7.913522 0.472835 33 1 0 4.804480 5.067721 3.467803 34 1 0 1.182471 6.309105 3.206040 35 1 0 -0.322604 9.997892 1.688771 36 1 0 2.599810 8.915536 6.602660 37 1 0 1.593533 4.616946 9.948377 38 1 0 1.182613 5.360134 11.993163 39 1 0 0.549717 6.207022 14.205472 40 1 0 0.632217 10.238560 12.699479 41 1 0 1.267656 9.378801 10.462051 42 1 0 4.684204 8.594222 4.960699 43 1 0 5.018565 6.927918 5.499760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826885 5.653947 5.607052 4.196445 4.772311 7 N 6.504103 5.406182 3.606367 4.006899 4.651471 8 N 5.303320 5.472748 3.704692 2.860170 3.635292 9 N 2.600210 7.603624 4.751535 4.200939 4.248524 10 N 9.343998 14.553710 11.586846 11.713157 11.624730 11 C 7.254942 5.491443 4.846730 4.597256 5.174352 12 C 5.560365 5.615799 4.974263 3.037933 3.743538 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018851 2.345450 3.633507 2.789473 2.479143 17 C 6.300818 1.344499 4.095220 4.176009 3.810434 18 C 7.038335 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881537 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392823 2.688777 22 C 1.770325 6.631967 4.189152 2.863390 2.976874 23 C 1.686710 8.355091 6.609419 4.428840 4.357954 24 C 2.559289 8.494372 6.074201 4.894456 4.864182 25 C 3.990160 9.714675 7.077527 6.353436 6.299853 26 C 4.678321 10.780818 8.432084 7.298180 7.209887 27 C 6.056615 11.954278 9.446304 8.638192 8.542790 28 C 6.761472 12.167601 9.300130 9.129927 9.053250 29 C 6.313117 11.240667 8.095698 8.401744 8.354756 30 C 5.005045 9.988024 6.893925 7.018712 6.987725 31 C 8.185464 13.474489 10.544044 10.554461 10.470597 32 H 8.299340 5.783229 5.418797 5.614546 6.129816 33 H 4.998359 5.999734 5.571270 2.733756 3.436549 34 H 4.727751 2.553131 4.533223 2.445680 1.975044 35 H 8.022206 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119164 7.677192 5.200578 5.084312 38 H 4.389066 10.812186 8.817693 7.140879 7.037291 39 H 6.743097 12.805261 10.473010 9.421049 9.308702 40 H 7.148503 11.603047 8.227707 9.034591 9.001423 41 H 4.958648 9.327633 5.952218 6.590139 6.592760 42 H 4.932650 6.229568 2.322682 3.301710 4.062094 43 H 3.922627 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935828 6.035555 0.000000 10 N 15.565082 14.363222 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798544 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483511 3.303911 2.948105 4.632349 12.042538 16 C 4.463549 3.851725 3.561362 5.553271 12.878062 17 C 5.171865 4.474298 4.550284 6.586838 13.652187 18 C 5.876934 4.697266 5.042643 6.827025 13.624258 19 C 5.854336 4.226517 4.602382 6.121895 12.871630 20 C 5.189082 3.492228 3.579963 5.031797 12.097833 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742133 5.841307 4.853709 1.340050 8.896628 23 C 8.464717 7.974435 6.819449 2.304577 7.768996 24 C 8.872237 8.023581 7.007091 1.339337 6.856053 25 C 10.294595 9.331484 8.370365 2.436388 5.385378 26 C 11.290512 10.497978 9.456721 3.715768 4.829081 27 C 12.609340 11.719686 10.723717 4.856651 3.506385 28 C 13.016550 11.902437 11.022963 5.057337 2.591653 29 C 12.170095 10.893292 10.112862 4.213148 3.509165 30 C 10.800821 9.571880 8.762042 2.828602 4.830296 31 C 14.420518 13.253688 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437667 33 H 2.150118 3.232440 2.133300 6.588496 14.014626 34 H 4.277655 4.211286 3.686125 5.762597 13.109358 35 H 6.717974 5.603383 6.057390 7.740378 14.272606 36 H 6.272697 4.752950 4.177879 2.555496 9.723018 37 H 9.182676 8.872571 7.665648 3.341613 7.708178 38 H 11.137357 10.558534 9.431927 4.075384 5.628036 39 H 13.407447 12.625570 11.581737 5.820454 3.487425 40 H 12.668293 11.238208 10.563707 4.851491 3.491761 41 H 10.205706 8.824076 8.119694 2.464676 5.649777 42 H 4.203875 2.493749 2.050607 4.786080 11.992085 43 H 3.978746 3.228537 2.077084 4.578327 11.842981 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769659 2.560710 1.565043 0.000000 16 C 4.338632 3.967128 3.593590 2.566605 1.398186 17 C 4.837184 4.968771 4.736349 3.837540 2.399219 18 C 5.236752 5.727879 5.118608 4.366369 2.801340 19 C 5.064021 5.561362 4.439494 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523020 3.577741 2.567447 3.604792 23 C 8.823940 7.182672 5.640569 4.728964 5.828509 24 C 9.024815 7.610194 5.689059 4.789558 5.745714 25 C 10.388017 9.035299 7.007984 6.158270 7.019672 26 C 11.497069 10.004216 8.128206 7.292211 8.227054 27 C 12.762686 11.326795 9.363286 8.551488 9.422390 28 C 13.026413 11.765659 9.620938 8.834877 9.575747 29 C 12.065286 10.961034 8.701239 7.931402 8.566803 30 C 10.722105 9.590838 7.360329 6.558347 7.236955 31 C 14.399845 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368735 4.164164 34 H 4.483178 3.737015 3.829956 2.795546 2.180507 35 H 6.035777 6.692347 6.195194 5.450042 3.885440 36 H 5.947797 5.249886 2.898852 2.193792 2.665980 37 H 9.650103 7.900619 6.552528 5.674572 6.790129 38 H 11.470723 9.839962 8.172714 7.338905 8.365190 39 H 13.631171 12.112334 10.244848 9.439312 10.353798 40 H 12.455315 11.501164 9.152756 8.425724 8.940023 41 H 10.015929 9.046868 6.723174 5.946538 6.502535 42 H 3.741557 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768327 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474619 5.641419 6.060490 5.462002 4.277781 23 C 6.407849 7.592253 8.189986 7.757742 6.643652 24 C 6.517460 7.594277 7.959653 7.360593 6.286515 25 C 7.820763 8.806671 9.051004 8.393172 7.398448 26 C 8.937034 9.957509 10.295994 9.709501 8.708145 27 C 10.161811 11.118401 11.365200 10.735917 9.791801 28 C 10.402946 11.258890 11.334105 10.610895 9.747316 29 C 9.468058 10.261422 10.221460 9.425539 8.602031 30 C 8.144010 8.995804 9.024504 8.245401 7.352391 31 C 11.762108 12.569384 12.582934 11.841169 11.030534 32 H 4.994007 5.232324 5.484345 5.383683 5.082660 33 H 4.294104 5.439470 6.345964 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891404 2.682006 37 H 7.263309 8.452343 9.129284 8.769129 7.671556 38 H 8.978532 10.067068 10.544716 10.047087 9.003624 39 H 11.040995 12.020767 12.328393 11.742670 10.788410 40 H 9.887689 10.583965 10.403025 9.542594 8.809221 41 H 7.483460 8.268555 8.183027 7.328576 6.472440 42 H 4.064223 5.020079 5.104666 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729671 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470383 5.546247 4.968858 3.756113 2.421038 30 C 5.104665 4.162192 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596907 7.811436 9.860513 10.016242 11.359710 33 H 4.653271 5.286629 6.634093 7.234624 8.680106 34 H 3.870444 4.582415 6.217923 6.558610 7.926465 35 H 6.000600 7.046094 9.119498 8.855515 9.882821 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209237 4.845877 2.713861 2.746347 2.166696 39 H 8.158390 6.875999 5.058448 4.652971 3.404579 40 H 6.950937 6.187926 5.914541 4.624443 3.405366 41 H 4.472438 3.771623 4.066815 2.666870 2.148453 42 H 2.698382 3.901786 6.112926 5.920514 7.114296 43 H 2.777342 3.505477 5.240665 5.412083 6.726026 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500431 13.749551 13.964538 12.959592 11.630837 33 H 9.535366 10.886265 11.441275 10.746805 9.377300 34 H 8.927058 10.207510 10.589832 9.768860 8.424973 35 H 11.122133 12.143703 12.059148 10.931336 9.791078 36 H 6.254359 7.325167 7.312271 6.219059 4.920521 37 H 2.886674 4.220067 5.268322 5.306648 4.317286 38 H 1.084647 2.129297 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320617 9.469735 9.576159 8.553778 7.267124 43 H 7.738716 8.987954 9.342331 8.528641 7.203486 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859958 4.163398 0.000000 34 H 11.975921 5.211656 3.837774 0.000000 35 H 13.263187 6.136683 7.332021 4.263156 0.000000 36 H 8.629113 6.780610 5.430799 4.509918 5.818788 37 H 6.600103 10.702231 7.246463 6.963583 10.042273 38 H 4.577257 12.504134 9.267426 8.838217 11.399779 39 H 2.671444 14.637293 11.605971 11.018090 13.107229 40 H 2.674208 13.299220 11.374058 10.289256 11.054650 41 H 4.595268 10.878910 8.945057 7.879086 8.937709 42 H 10.898838 4.583464 3.831372 4.534613 6.143609 43 H 10.716428 5.131479 2.763153 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611116 2.214121 0.000000 39 H 8.327166 4.662698 2.451956 0.000000 40 H 6.541637 6.332079 4.959925 4.304430 0.000000 41 H 4.109033 4.800554 4.301304 4.958711 2.479728 42 H 2.672822 7.088576 8.495647 10.404736 8.888822 43 H 3.319245 6.071378 7.703036 9.812223 9.057392 41 42 43 41 H 0.000000 42 H 6.523285 0.000000 43 H 6.685842 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278737573 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3213. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1697 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2448 2223. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 2 cycles NFock= 2 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 0.000000864 0.000000089 0.000000341 2 9 -0.000001274 -0.000001452 0.000000630 3 9 -0.000001242 0.000000037 -0.000000483 4 8 0.000000043 -0.000000076 0.000000065 5 1 0.000000106 -0.000000347 0.000000323 6 7 -0.000000837 0.000000247 -0.000000545 7 7 -0.000001252 0.000000260 -0.000000744 8 7 -0.000000727 0.000000373 -0.000000583 9 7 0.000000413 0.000000061 0.000000068 10 7 0.000001747 0.000000431 0.000000316 11 6 -0.000001305 0.000000216 -0.000000707 12 6 -0.000000494 0.000000313 -0.000000462 13 6 -0.000000503 0.000000415 -0.000000549 14 6 -0.000000371 0.000000055 -0.000000156 15 6 -0.000000827 -0.000000533 -0.000000016 16 6 -0.000000824 -0.000000683 0.000000269 17 6 -0.000001263 -0.000001149 0.000000393 18 6 -0.000001787 -0.000001301 0.000000104 19 6 -0.000001730 -0.000000335 -0.000000139 20 6 -0.000001234 -0.000000619 -0.000000162 21 6 -0.000000190 0.000000047 -0.000000137 22 6 0.000000301 0.000000168 0.000000081 23 6 0.000001232 0.000000219 0.000000332 24 6 0.000000928 0.000000218 0.000000178 25 6 0.000001105 0.000000232 0.000000260 26 6 0.000001656 0.000000342 0.000000357 27 6 0.000001828 0.000000254 0.000000407 28 6 0.000001448 0.000000321 0.000000245 29 6 0.000000903 0.000000355 0.000000045 30 6 0.000000740 0.000000180 0.000000077 31 6 0.000001528 0.000000493 0.000000566 32 1 -0.000001676 0.000000147 -0.000000817 33 1 -0.000000078 0.000000362 -0.000000323 34 1 -0.000000522 -0.000000752 0.000000406 35 1 -0.000002011 -0.000001392 0.000000311 36 1 -0.000000477 0.000000085 -0.000000275 37 1 0.000001653 0.000000249 0.000000486 38 1 0.000001932 0.000000370 0.000000536 39 1 0.000002213 0.000000433 0.000000600 40 1 0.000000594 0.000000285 0.000000057 41 1 0.000000310 0.000000173 0.000000006 42 1 -0.000000774 0.000000520 -0.000000747 43 1 -0.000000143 0.000000690 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002213 RMS 0.000000776 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 0.000000038 Search for a local minimum. Step number 122 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 122 Trust test= 0.00D+00 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00114 0.00296 0.00430 0.00441 0.00657 Eigenvalues --- 0.01151 0.01516 0.01570 0.01692 0.01800 Eigenvalues --- 0.01833 0.01839 0.01942 0.02059 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02195 0.02211 0.02219 0.02310 Eigenvalues --- 0.02399 0.02472 0.02503 0.02524 0.02572 Eigenvalues --- 0.02683 0.04018 0.04350 0.04734 0.05110 Eigenvalues --- 0.05528 0.06348 0.06668 0.07138 0.07357 Eigenvalues --- 0.07638 0.08452 0.09379 0.11934 0.12727 Eigenvalues --- 0.15243 0.15737 0.15818 0.15950 0.15963 Eigenvalues --- 0.15998 0.16008 0.16015 0.16047 0.16151 Eigenvalues --- 0.16244 0.16575 0.18853 0.21109 0.22042 Eigenvalues --- 0.22589 0.22982 0.23060 0.23661 0.23755 Eigenvalues --- 0.23840 0.24331 0.24761 0.24838 0.24960 Eigenvalues --- 0.25074 0.25316 0.25852 0.25955 0.26391 Eigenvalues --- 0.27558 0.29051 0.32253 0.33884 0.34368 Eigenvalues --- 0.34455 0.34815 0.35002 0.35237 0.35345 Eigenvalues --- 0.35370 0.35405 0.35447 0.35584 0.35826 Eigenvalues --- 0.35844 0.35994 0.36313 0.36714 0.40228 Eigenvalues --- 0.40832 0.41338 0.41489 0.42313 0.42491 Eigenvalues --- 0.43215 0.44502 0.44760 0.45655 0.46052 Eigenvalues --- 0.46528 0.46669 0.47154 0.47581 0.49161 Eigenvalues --- 0.49618 0.51277 0.51715 0.52488 0.52860 Eigenvalues --- 0.53839 0.54302 0.55248 0.56017 0.57153 Eigenvalues --- 0.60257 0.67754 1.27012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.59776074D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13543097D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 -0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.25483 A8 1.95787 -0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 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0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00001 -0.00001 3.13473 D5 -2.86810 0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76747 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 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0.00006 0.00006 0.06758 D82 -3.07376 0.00000 0.00000 0.00006 0.00006 -3.07370 D83 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00001 0.00001 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 0.00000 0.00000 -0.00001 -0.00001 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-9.866711D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197573 5.351219 7.723072 2 9 0 -0.351444 7.412406 1.488951 3 9 0 2.969401 10.153666 4.811160 4 8 0 2.744494 5.923782 5.048024 5 1 0 1.798207 5.735788 4.992916 6 7 0 5.145893 6.096517 1.610932 7 7 0 4.904102 8.155161 2.515775 8 7 0 4.750340 7.200297 3.458162 9 7 0 1.890979 7.721233 8.747829 10 7 0 -0.116459 9.160985 15.935332 11 6 0 5.139600 7.442882 1.429936 12 6 0 4.892679 5.982984 2.900740 13 6 0 4.428729 7.546250 4.818431 14 6 0 2.933030 7.315286 5.139482 15 6 0 2.023393 8.094940 4.132476 16 6 0 1.200373 7.391791 3.247522 17 6 0 0.433763 8.101290 2.335454 18 6 0 0.406898 9.497984 2.325291 19 6 0 1.252966 10.178788 3.177280 20 6 0 2.057627 9.486816 4.038906 21 6 0 2.582350 7.838042 6.474528 22 6 0 2.215813 7.116937 7.596725 23 6 0 1.756128 5.499256 9.344245 24 6 0 1.640004 6.842448 9.726896 25 6 0 1.265420 7.317473 11.067666 26 6 0 1.061447 6.429078 12.131486 27 6 0 0.705825 6.899094 13.385345 28 6 0 0.549585 8.275697 13.592403 29 6 0 0.753383 9.173302 12.535705 30 6 0 1.108274 8.692875 11.286390 31 6 0 0.182257 8.764374 14.884822 32 1 0 5.319728 7.913504 0.472841 33 1 0 4.804461 5.067706 3.467805 34 1 0 1.182461 6.309121 3.206035 35 1 0 -0.322578 9.997921 1.688765 36 1 0 2.599814 8.915536 6.602660 37 1 0 1.593508 4.616949 9.948373 38 1 0 1.182735 5.360143 11.993190 39 1 0 0.549838 6.207027 14.205501 40 1 0 0.632102 10.238550 12.699454 41 1 0 1.267540 9.378794 10.462025 42 1 0 4.684209 8.594207 4.960702 43 1 0 5.018556 6.927901 5.499764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043454 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789773 4.946497 4.242477 0.000000 5 H 2.785882 4.439574 4.574099 0.966353 0.000000 6 N 6.826881 5.653951 5.607052 4.196445 4.772310 7 N 6.504100 5.406183 3.606367 4.006899 4.651470 8 N 5.303316 5.472749 3.704692 2.860170 3.635292 9 N 2.600210 7.603627 4.751536 4.200938 4.248526 10 N 9.343997 14.553716 11.586852 11.713156 11.624732 11 C 7.254939 5.491446 4.846730 4.597256 5.174351 12 C 5.560361 5.615801 4.974263 3.037933 3.743537 13 C 4.270029 5.826955 2.988028 2.349843 3.198103 14 C 3.327670 4.911575 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464172 2.521242 16 C 5.018853 2.345450 3.633508 2.789474 2.479143 17 C 6.300821 1.344499 4.095220 4.176009 3.810435 18 C 7.038339 2.371536 3.629860 5.064835 4.817269 19 C 6.697904 3.616277 2.369882 4.881538 4.830535 20 C 5.540381 4.075423 1.368355 3.766340 3.879130 21 C 2.809128 5.800370 2.877276 2.392822 2.688778 22 C 1.770326 6.631968 4.189152 2.863389 2.976875 23 C 1.686710 8.355096 6.609419 4.428838 4.357956 24 C 2.559288 8.494377 6.074201 4.894455 4.864184 25 C 3.990159 9.714681 7.077529 6.353434 6.299855 26 C 4.678319 10.780850 8.432082 7.298178 7.209899 27 C 6.056613 11.954308 9.446304 8.638190 8.542800 28 C 6.761470 12.167607 9.300134 9.129926 9.053252 29 C 6.313116 11.240648 8.095706 8.401743 8.354749 30 C 5.005044 9.988002 6.893933 7.018711 6.987716 31 C 8.185462 13.474495 10.544049 10.554460 10.470599 32 H 8.299337 5.783232 5.418798 5.614546 6.129815 33 H 4.998354 5.999737 5.571270 2.733756 3.436548 34 H 4.727753 2.553131 4.533223 2.445681 1.975044 35 H 8.022211 2.593385 4.539904 6.106567 5.794905 36 H 3.757855 6.092564 2.208853 3.374674 3.653033 37 H 2.419920 9.119168 7.677192 5.200577 5.084314 38 H 4.389064 10.812239 8.817687 7.140876 7.037311 39 H 6.743095 12.805307 10.473008 9.421048 9.308717 40 H 7.148502 11.603009 8.227719 9.034590 9.001411 41 H 4.958647 9.327585 5.952229 6.590138 6.592742 42 H 4.932647 6.229567 2.322680 3.301710 4.062094 43 H 3.922622 6.719989 3.883140 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935827 6.035553 0.000000 10 N 15.565081 14.363224 13.535502 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798542 14.321025 13 C 3.592228 2.428781 1.439948 4.680915 12.118233 14 C 4.339681 3.387381 2.478442 3.777676 11.369097 15 C 4.483512 3.303911 2.948105 4.632351 12.042543 16 C 4.463551 3.851726 3.561362 5.553273 12.878067 17 C 5.171868 4.474298 4.550285 6.586841 13.652193 18 C 5.876935 4.697265 5.042643 6.827029 13.624268 19 C 5.854337 4.226517 4.602382 6.121899 12.871641 20 C 5.189082 3.492227 3.579963 5.031800 12.097841 21 C 5.767081 4.600306 3.769001 2.378978 9.926760 22 C 6.742131 5.841306 4.853708 1.340050 8.896629 23 C 8.464712 7.974432 6.819444 2.304577 7.768994 24 C 8.872234 8.023578 7.007087 1.339336 6.856053 25 C 10.294592 9.331482 8.370362 2.436389 5.385378 26 C 11.290498 10.497964 9.456704 3.715766 4.829082 27 C 12.609327 11.719675 10.723702 4.856650 3.506385 28 C 13.016547 11.902438 11.022961 5.057337 2.591653 29 C 12.170103 10.893304 10.112873 4.213150 3.509165 30 C 10.800830 9.571893 8.762054 2.828605 4.830296 31 C 14.420517 13.253689 12.404930 6.455274 1.161939 32 H 2.151026 2.098743 3.121699 8.959281 16.437669 33 H 2.150117 3.232440 2.133300 6.588493 14.014622 34 H 4.277657 4.211286 3.686126 5.762599 13.109360 35 H 6.717975 5.603382 6.057389 7.740383 14.272618 36 H 6.272697 4.752950 4.177879 2.555496 9.723022 37 H 9.182672 8.872569 7.665645 3.341612 7.708173 38 H 11.137331 10.558508 9.431897 4.075380 5.628036 39 H 13.407427 12.625551 11.581715 5.820452 3.487425 40 H 12.668309 11.238230 10.563728 4.851494 3.491761 41 H 10.205724 8.824100 8.119720 2.464681 5.649777 42 H 4.203875 2.493749 2.050607 4.786079 11.992087 43 H 3.978746 3.228537 2.077084 4.578323 11.842978 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769659 2.560710 1.565043 0.000000 16 C 4.338634 3.967130 3.593591 2.566605 1.398186 17 C 4.837186 4.968772 4.736349 3.837539 2.399219 18 C 5.236753 5.727879 5.118607 4.366369 2.801340 19 C 5.064022 5.561363 4.439493 3.856487 2.418342 20 C 4.525810 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832573 5.523019 3.577739 2.567447 3.604793 23 C 8.823937 7.182667 5.640564 4.728963 5.828511 24 C 9.024812 7.610189 5.689055 4.789557 5.745716 25 C 10.388015 9.035295 7.007981 6.158270 7.019675 26 C 11.497056 10.004200 8.128187 7.292208 8.227065 27 C 12.762675 11.326780 9.363270 8.551486 9.422400 28 C 13.026413 11.765656 9.620937 8.834878 9.575751 29 C 12.065296 10.961043 8.701252 7.931406 8.566800 30 C 10.722116 9.590848 7.360344 6.558350 7.236951 31 C 14.399846 13.173551 10.993115 10.229285 10.929359 32 H 1.081648 3.131129 4.451170 5.275579 4.928658 33 H 3.147490 1.080315 2.847551 3.368735 4.164165 34 H 4.483179 3.737016 3.829957 2.795546 2.180507 35 H 6.035777 6.692347 6.195193 5.450042 3.885440 36 H 5.947798 5.249886 2.898852 2.193792 2.665980 37 H 9.650100 7.900615 6.552524 5.674572 6.790131 38 H 11.470699 9.839933 8.172680 7.338899 8.365205 39 H 13.631153 12.112312 10.244823 9.439309 10.353812 40 H 12.455334 11.501181 9.152780 8.425729 8.940015 41 H 10.015950 9.046889 6.723205 5.946544 6.502522 42 H 3.741556 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768328 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788378 2.386580 1.380294 0.000000 20 C 2.397979 2.731001 2.379392 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256547 2.987648 22 C 4.474620 5.641420 6.060492 5.462005 4.277783 23 C 6.407853 7.592258 8.189991 7.757747 6.643655 24 C 6.517463 7.594281 7.959658 7.360599 6.286518 25 C 7.820767 8.806677 9.051011 8.393180 7.398453 26 C 8.937053 9.957536 10.296022 9.709521 8.708156 27 C 10.161829 11.118426 11.365226 10.735937 9.791812 28 C 10.402950 11.258896 11.334114 10.610904 9.747322 29 C 9.468047 10.261408 10.221449 9.425535 8.602031 30 C 8.143997 8.995788 9.024490 8.245395 7.352390 31 C 11.762113 12.569391 12.582943 11.841180 11.030541 32 H 4.994009 5.232326 5.484345 5.383683 5.082660 33 H 4.294106 5.439472 6.345965 6.230624 5.234481 34 H 1.083613 2.128457 3.397949 3.870416 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941723 4.854258 4.841901 3.891404 2.682006 37 H 7.263312 8.452347 9.129289 8.769134 7.671558 38 H 8.978564 10.067111 10.544758 10.047116 9.003638 39 H 11.041022 12.020804 12.328431 11.742697 10.788425 40 H 9.887668 10.583937 10.403000 9.542580 8.809218 41 H 7.483431 8.268516 8.182991 7.328555 6.472431 42 H 4.064222 5.020078 5.104664 4.179105 2.923250 43 H 4.457163 5.692980 6.160356 5.490160 4.177230 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024906 4.729669 3.019248 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470387 5.546248 4.968856 3.756113 2.421038 30 C 5.104670 4.162193 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620881 5.694123 4.223440 32 H 6.596907 7.811436 9.860509 10.016240 11.359709 33 H 4.653270 5.286627 6.634087 7.234619 8.680101 34 H 3.870444 4.582416 6.217925 6.558613 7.926468 35 H 6.000601 7.046098 9.119506 8.855523 9.882830 36 H 1.085226 2.090594 4.460837 3.870372 4.926530 37 H 4.839509 3.488187 1.081611 2.236976 2.941647 38 H 6.209230 4.845873 2.713861 2.746346 2.166696 39 H 8.158386 6.875997 5.058447 4.652970 3.404579 40 H 6.950943 6.187929 5.914538 4.624443 3.405366 41 H 4.472446 3.771627 4.066812 2.666870 2.148453 42 H 2.698382 3.901784 6.112923 5.920510 7.114294 43 H 2.777341 3.505474 5.240658 5.412075 6.726019 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716361 32 H 12.500419 13.749541 13.964539 12.959602 11.630847 33 H 9.535347 10.886248 11.441270 10.746812 9.377309 34 H 8.927077 10.207527 10.589834 9.768848 8.424958 35 H 11.122167 12.143736 12.059159 10.931322 9.791062 36 H 6.254356 7.325166 7.312273 6.219066 4.920528 37 H 2.886673 4.220064 5.268317 5.306642 4.317280 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410050 3.874597 40 H 3.875436 3.409963 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320596 9.469717 9.576159 8.553795 7.267143 43 H 7.738686 8.987929 9.342326 8.528657 7.203505 31 32 33 34 35 31 C 0.000000 32 H 15.323929 0.000000 33 H 12.859954 4.163398 0.000000 34 H 11.975924 5.211657 3.837775 0.000000 35 H 13.263199 6.136683 7.332021 4.263156 0.000000 36 H 8.629117 6.780610 5.430799 4.509917 5.818788 37 H 6.600098 10.702228 7.246458 6.963585 10.042279 38 H 4.577257 12.504112 9.267395 8.838250 11.399831 39 H 2.671445 14.637277 11.605947 11.018117 13.107276 40 H 2.674208 13.299239 11.374074 10.289233 11.054619 41 H 4.595268 10.878929 8.945077 7.879056 8.937667 42 H 10.898839 4.583464 3.831372 4.534613 6.143607 43 H 10.716424 5.131478 2.763154 4.512173 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611109 2.214125 0.000000 39 H 8.327162 4.662696 2.451957 0.000000 40 H 6.541648 6.332073 4.959926 4.304431 0.000000 41 H 4.109047 4.800548 4.301304 4.958711 2.479728 42 H 2.672822 7.088573 8.495609 10.404709 8.888854 43 H 3.319245 6.071373 7.702985 9.812185 9.057423 41 42 43 41 H 0.000000 42 H 6.523324 0.000000 43 H 6.685883 1.782961 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168471 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277834345 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 4.00D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3003 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2164 1833. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000841 0.000000241 0.000000238 2 9 -0.000001286 -0.000001457 0.000000598 3 9 -0.000001502 -0.000000202 -0.000000704 4 8 0.000000269 0.000000091 0.000000001 5 1 -0.000000096 -0.000000358 0.000000329 6 7 -0.000000871 0.000000266 -0.000000661 7 7 -0.000001239 0.000000243 -0.000000749 8 7 -0.000000680 0.000000291 -0.000000628 9 7 0.000000442 0.000000195 -0.000000055 10 7 0.000001750 0.000000443 0.000000343 11 6 -0.000001289 0.000000217 -0.000000732 12 6 -0.000000468 0.000000429 -0.000000304 13 6 -0.000000609 0.000000398 -0.000000518 14 6 -0.000000447 -0.000000029 -0.000000032 15 6 -0.000000697 -0.000000386 0.000000090 16 6 -0.000000888 -0.000000801 0.000000208 17 6 -0.000001291 -0.000000918 0.000000348 18 6 -0.000001577 -0.000001128 0.000000228 19 6 -0.000001808 -0.000001074 -0.000000128 20 6 -0.000001049 -0.000000043 -0.000000025 21 6 -0.000000156 0.000000072 -0.000000294 22 6 0.000000337 0.000000015 0.000000108 23 6 0.000001301 0.000000143 0.000000298 24 6 0.000000817 0.000000203 0.000000438 25 6 0.000001113 0.000000348 0.000000186 26 6 0.000001617 0.000000380 0.000000422 27 6 0.000001745 0.000000667 0.000000503 28 6 0.000001450 0.000000321 0.000000276 29 6 0.000000865 0.000000129 0.000000376 30 6 0.000000757 0.000000134 0.000000105 31 6 0.000001617 0.000000355 0.000000210 32 1 -0.000001665 0.000000138 -0.000000851 33 1 -0.000000083 0.000000341 -0.000000322 34 1 -0.000000550 -0.000000824 0.000000381 35 1 -0.000002044 -0.000001408 0.000000317 36 1 -0.000000495 0.000000110 -0.000000242 37 1 0.000001640 0.000000125 0.000000570 38 1 0.000001919 0.000000258 0.000000492 39 1 0.000002204 0.000000429 0.000000559 40 1 0.000000625 0.000000247 0.000000037 41 1 0.000000347 0.000000198 -0.000000045 42 1 -0.000000757 0.000000554 -0.000000755 43 1 -0.000000106 0.000000647 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000056 Search for a local minimum. Step number 123 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 123 DE= 3.55D-11 DEPred=-9.87D-12 R=-3.59D+00 Trust test=-3.59D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.56073646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 -0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58327 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 -0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 -0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09584 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13262 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86810 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.13685 -0.00000 0.00000 -0.00000 -0.00000 3.13685 D10 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D11 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10648 0.00000 0.00000 0.00000 0.00000 -3.10648 D14 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D15 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D16 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D17 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D18 3.10428 -0.00000 0.00000 -0.00000 -0.00000 3.10427 D19 -0.03799 0.00000 0.00000 -0.00000 -0.00000 -0.03799 D20 1.78242 -0.00000 0.00000 -0.00000 -0.00000 1.78242 D21 -0.33284 -0.00000 0.00000 -0.00000 -0.00000 -0.33284 D22 -2.41164 0.00000 0.00000 -0.00000 -0.00000 -2.41164 D23 -1.31094 -0.00000 0.00000 -0.00000 -0.00000 -1.31094 D24 2.85700 -0.00000 0.00000 -0.00000 -0.00000 2.85699 D25 0.77819 0.00000 0.00000 -0.00000 -0.00000 0.77819 D26 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D29 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 -0.00000 -0.00000 1.14619 D31 -0.96776 0.00000 0.00000 -0.00000 -0.00000 -0.96776 D32 -3.01125 0.00000 0.00000 -0.00000 -0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 -0.00000 -0.00000 -3.04700 D34 1.12223 0.00000 0.00000 -0.00000 -0.00000 1.12223 D35 -0.92126 0.00000 0.00000 -0.00000 -0.00000 -0.92126 D36 -0.95802 -0.00000 0.00000 -0.00000 -0.00000 -0.95802 D37 -3.07197 0.00000 0.00000 0.00000 0.00000 -3.07197 D38 1.16773 0.00000 0.00000 0.00000 0.00000 1.16773 D39 -0.04576 -0.00000 0.00000 -0.00000 -0.00000 -0.04576 D40 -3.12752 -0.00000 0.00000 -0.00000 -0.00000 -3.12752 D41 1.99850 -0.00000 0.00000 -0.00000 -0.00000 1.99850 D42 -1.08325 -0.00000 0.00000 -0.00000 -0.00000 -1.08325 D43 -2.17921 -0.00000 0.00000 -0.00000 -0.00000 -2.17921 D44 1.02222 -0.00000 0.00000 -0.00000 -0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00000 -0.00000 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00000 -0.00000 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00000 -0.00000 2.22541 D50 -0.90387 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 -0.00000 -0.00000 -0.02302 D54 3.05273 0.00000 0.00000 -0.00000 -0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 -0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 0.00000 0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 -0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08478 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 -0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 -0.00000 0.00000 -0.00001 -0.00001 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08499 -0.00000 0.00000 -0.00005 -0.00005 -3.08504 D80 0.05691 -0.00000 0.00000 -0.00004 -0.00004 0.05687 D81 0.06758 -0.00000 0.00000 -0.00005 -0.00005 0.06753 D82 -3.07370 -0.00000 0.00000 -0.00005 -0.00005 -3.07374 D83 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00001 -0.00001 -3.13414 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 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 0.000029 0.000004 NO Predicted change in Energy=-7.901701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197587 5.351219 7.723074 2 9 0 -0.351445 7.412384 1.488955 3 9 0 2.969385 10.153668 4.811159 4 8 0 2.744506 5.923782 5.048024 5 1 0 1.798220 5.735783 4.992920 6 7 0 5.145898 6.096528 1.610931 7 7 0 4.904095 8.155171 2.515771 8 7 0 4.750342 7.200308 3.458159 9 7 0 1.890981 7.721232 8.747829 10 7 0 -0.116461 9.160991 15.935328 11 6 0 5.139596 7.442892 1.429932 12 6 0 4.892689 5.982995 2.900739 13 6 0 4.428731 7.546260 4.818429 14 6 0 2.933033 7.315288 5.139483 15 6 0 2.023391 8.094935 4.132477 16 6 0 1.200374 7.391780 3.247525 17 6 0 0.433758 8.101274 2.335457 18 6 0 0.406881 9.497968 2.325296 19 6 0 1.252946 10.178777 3.177284 20 6 0 2.057615 9.486812 4.038908 21 6 0 2.582352 7.838042 6.474528 22 6 0 2.215819 7.116936 7.596726 23 6 0 1.756139 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061397 6.429075 12.131473 27 6 0 0.705774 6.899093 13.385332 28 6 0 0.549584 8.275699 13.592401 29 6 0 0.753432 9.173306 12.535715 30 6 0 1.108323 8.692878 11.286400 31 6 0 0.182255 8.764378 14.884820 32 1 0 5.319717 7.913514 0.472836 33 1 0 4.804478 5.067717 3.467806 34 1 0 1.182470 6.309110 3.206037 35 1 0 -0.322600 9.997899 1.688772 36 1 0 2.599811 8.915537 6.602660 37 1 0 1.593527 4.616947 9.948376 38 1 0 1.182642 5.360136 11.993169 39 1 0 0.549746 6.207023 14.205479 40 1 0 0.632189 10.238557 12.699473 41 1 0 1.267628 9.378799 10.462045 42 1 0 4.684205 8.594219 4.960699 43 1 0 5.018563 6.927915 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043451 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653949 5.607055 4.196444 4.772309 7 N 6.504102 5.406180 3.606369 4.006898 4.651469 8 N 5.303319 5.472748 3.704694 2.860169 3.635292 9 N 2.600210 7.603625 4.751535 4.200939 4.248524 10 N 9.343998 14.553712 11.586846 11.713157 11.624731 11 C 7.254940 5.491443 4.846733 4.597254 5.174350 12 C 5.560363 5.615802 4.974265 3.037932 3.743537 13 C 4.270032 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950414 15 C 4.522246 3.618554 2.365142 2.464171 2.521242 16 C 5.018851 2.345450 3.633507 2.789473 2.479143 17 C 6.300818 1.344499 4.095220 4.176008 3.810434 18 C 7.038335 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881537 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392823 2.688777 22 C 1.770325 6.631968 4.189152 2.863390 2.976874 23 C 1.686710 8.355093 6.609419 4.428840 4.357954 24 C 2.559289 8.494374 6.074200 4.894456 4.864182 25 C 3.990160 9.714677 7.077527 6.353436 6.299853 26 C 4.678321 10.780826 8.432083 7.298180 7.209890 27 C 6.056615 11.954286 9.446303 8.638192 8.542793 28 C 6.761471 12.167603 9.300130 9.129927 9.053251 29 C 6.313117 11.240663 8.095698 8.401744 8.354754 30 C 5.005045 9.988019 6.893926 7.018712 6.987723 31 C 8.185463 13.474491 10.544044 10.554461 10.470598 32 H 8.299338 5.783227 5.418801 5.614543 6.129813 33 H 4.998356 5.999738 5.571272 2.733756 3.436550 34 H 4.727752 2.553131 4.533223 2.445680 1.975045 35 H 8.022206 2.593386 4.539904 6.106566 5.794903 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119165 7.677192 5.200578 5.084313 38 H 4.389066 10.812199 8.817691 7.140879 7.037296 39 H 6.743096 12.805273 10.473009 9.421049 9.308706 40 H 7.148502 11.603038 8.227709 9.034591 9.001420 41 H 4.958647 9.327621 5.952219 6.590139 6.592755 42 H 4.932650 6.229567 2.322682 3.301710 4.062094 43 H 3.922626 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935828 6.035555 0.000000 10 N 15.565081 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798543 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483512 3.303910 2.948105 4.632349 12.042539 16 C 4.463550 3.851724 3.561362 5.553272 12.878064 17 C 5.171867 4.474297 4.550285 6.586839 13.652188 18 C 5.876937 4.697267 5.042645 6.827025 13.624259 19 C 5.854340 4.226519 4.602385 6.121895 12.871631 20 C 5.189084 3.492229 3.579965 5.031797 12.097834 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853709 1.340050 8.896628 23 C 8.464714 7.974434 6.819447 2.304577 7.768996 24 C 8.872236 8.023580 7.007090 1.339337 6.856053 25 C 10.294593 9.331484 8.370364 2.436388 5.385378 26 C 11.290507 10.497975 9.456717 3.715767 4.829081 27 C 12.609335 11.719684 10.723713 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170096 10.893296 10.112865 4.213148 3.509165 30 C 10.800822 9.571884 8.762045 2.828603 4.830296 31 C 14.420517 13.253689 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014623 34 H 4.277654 4.211283 3.686124 5.762598 13.109359 35 H 6.717979 5.603385 6.057392 7.740378 14.272606 36 H 6.272697 4.752951 4.177880 2.555495 9.723018 37 H 9.182673 8.872570 7.665647 3.341613 7.708178 38 H 11.137349 10.558528 9.431920 4.075383 5.628036 39 H 13.407441 12.625566 11.581731 5.820453 3.487425 40 H 12.668297 11.238214 10.563712 4.851491 3.491760 41 H 10.205710 8.824082 8.119700 2.464677 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992086 43 H 3.978746 3.228538 2.077084 4.578326 11.842980 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517258 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968774 4.736349 3.837540 2.399219 18 C 5.236754 5.727882 5.118608 4.366369 2.801340 19 C 5.064025 5.561365 4.439494 3.856486 2.418342 20 C 4.525812 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523019 3.577741 2.567447 3.604792 23 C 8.823938 7.182669 5.640568 4.728964 5.828509 24 C 9.024814 7.610192 5.689058 4.789557 5.745714 25 C 10.388016 9.035297 7.007983 6.158270 7.019673 26 C 11.497066 10.004211 8.128201 7.292211 8.227057 27 C 12.762683 11.326790 9.363282 8.551487 9.422392 28 C 13.026413 11.765657 9.620938 8.834877 9.575747 29 C 12.065289 10.961035 8.701242 7.931403 8.566802 30 C 10.722108 9.590840 7.360332 6.558348 7.236954 31 C 14.399846 13.173551 10.993115 10.229283 10.929355 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483175 3.737016 3.829956 2.795546 2.180507 35 H 6.035780 6.692351 6.195195 5.450042 3.885440 36 H 5.947798 5.249886 2.898852 2.193792 2.665980 37 H 9.650101 7.900616 6.552527 5.674572 6.790129 38 H 11.470717 9.839953 8.172706 7.338904 8.365193 39 H 13.631166 12.112328 10.244842 9.439311 10.353801 40 H 12.455320 11.501167 9.152761 8.425725 8.940021 41 H 10.015934 9.046872 6.723181 5.946539 6.502531 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970327 4.256546 2.987648 22 C 4.474619 5.641419 6.060490 5.462002 4.277781 23 C 6.407851 7.592254 8.189986 7.757742 6.643653 24 C 6.517461 7.594278 7.959653 7.360594 6.286515 25 C 7.820764 8.806672 9.051004 8.393173 7.398449 26 C 8.937039 9.957516 10.296000 9.709504 8.708147 27 C 10.161816 11.118407 11.365205 10.735920 9.791803 28 C 10.402947 11.258891 11.334106 10.610895 9.747317 29 C 9.468056 10.261419 10.221456 9.425536 8.602030 30 C 8.144007 8.995800 9.024499 8.245398 7.352390 31 C 11.762110 12.569386 12.582935 11.841170 11.030534 32 H 4.994006 5.232324 5.484347 5.383687 5.082662 33 H 4.294108 5.439474 6.345968 6.230627 5.234484 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891404 2.682006 37 H 7.263310 8.452344 9.129285 8.769130 7.671556 38 H 8.978540 10.067078 10.544725 10.047093 9.003627 39 H 11.041002 12.020776 12.328401 11.742675 10.788413 40 H 9.887684 10.583958 10.403018 9.542589 8.809219 41 H 7.483453 8.268545 8.183017 7.328569 6.472436 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470384 5.546247 4.968858 3.756113 2.421038 30 C 5.104666 4.162192 3.793528 2.477667 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016241 11.359710 33 H 4.653270 5.286628 6.634090 7.234622 8.680103 34 H 3.870445 4.582416 6.217924 6.558612 7.926467 35 H 6.000600 7.046094 9.119499 8.855515 9.882821 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652971 3.404579 40 H 6.950938 6.187926 5.914541 4.624443 3.405366 41 H 4.472440 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112926 5.920514 7.114297 43 H 2.777341 3.505476 5.240663 5.412081 6.726024 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500428 13.749549 13.964539 12.959595 11.630840 33 H 9.535360 10.886259 11.441272 10.746805 9.377301 34 H 8.927064 10.207515 10.589833 9.768858 8.424970 35 H 11.122139 12.143709 12.059149 10.931330 9.791072 36 H 6.254358 7.325166 7.312271 6.219060 4.920522 37 H 2.886674 4.220067 5.268321 5.306647 4.317285 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320613 9.469732 9.576160 8.553783 7.267130 43 H 7.738709 8.987948 9.342329 8.528644 7.203490 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975923 5.211653 3.837776 0.000000 35 H 13.263187 6.136686 7.332025 4.263156 0.000000 36 H 8.629113 6.780611 5.430799 4.509918 5.818788 37 H 6.600103 10.702229 7.246460 6.963585 10.042273 38 H 4.577257 12.504128 9.267417 8.838226 11.399790 39 H 2.671444 14.637289 11.605963 11.018098 13.107238 40 H 2.674208 13.299226 11.374060 10.289251 11.054640 41 H 4.595268 10.878915 8.945061 7.879079 8.937697 42 H 10.898839 4.583465 3.831372 4.534613 6.143608 43 H 10.716426 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611114 2.214122 0.000000 39 H 8.327164 4.662698 2.451956 0.000000 40 H 6.541639 6.332078 4.959925 4.304430 0.000000 41 H 4.109036 4.800553 4.301304 4.958711 2.479728 42 H 2.672823 7.088576 8.495639 10.404731 8.888830 43 H 3.319245 6.071377 7.703024 9.812214 9.057399 41 42 43 41 H 0.000000 42 H 6.523295 0.000000 43 H 6.685851 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278391142 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000039 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 3340 2671. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000934 0.000000079 0.000000227 2 9 -0.000001248 -0.000001422 0.000000674 3 9 -0.000001264 -0.000000011 -0.000000506 4 8 -0.000000005 -0.000000104 0.000000092 5 1 0.000000130 -0.000000347 0.000000324 6 7 -0.000000774 0.000000240 -0.000000484 7 7 -0.000001256 0.000000299 -0.000000770 8 7 -0.000000710 0.000000353 -0.000000553 9 7 0.000000419 0.000000188 0.000000035 10 7 0.000001731 0.000000452 0.000000378 11 6 -0.000001336 0.000000220 -0.000000720 12 6 -0.000000567 0.000000285 -0.000000527 13 6 -0.000000456 0.000000419 -0.000000544 14 6 -0.000000315 0.000000010 -0.000000185 15 6 -0.000000880 -0.000000348 -0.000000089 16 6 -0.000000853 -0.000000748 0.000000244 17 6 -0.000001277 -0.000001137 0.000000366 18 6 -0.000001668 -0.000001031 0.000000225 19 6 -0.000001681 -0.000000905 -0.000000105 20 6 -0.000001370 -0.000000351 -0.000000263 21 6 -0.000000182 0.000000084 -0.000000130 22 6 0.000000289 0.000000126 0.000000031 23 6 0.000001174 0.000000158 0.000000413 24 6 0.000000951 0.000000185 0.000000219 25 6 0.000001099 0.000000237 0.000000275 26 6 0.000001632 0.000000284 0.000000459 27 6 0.000001815 0.000000339 0.000000437 28 6 0.000001419 0.000000384 0.000000346 29 6 0.000000893 0.000000295 0.000000116 30 6 0.000000718 0.000000302 0.000000134 31 6 0.000001601 0.000000392 0.000000300 32 1 -0.000001676 0.000000147 -0.000000803 33 1 -0.000000079 0.000000377 -0.000000333 34 1 -0.000000507 -0.000000752 0.000000410 35 1 -0.000002002 -0.000001425 0.000000307 36 1 -0.000000476 0.000000099 -0.000000283 37 1 0.000001639 0.000000201 0.000000526 38 1 0.000001929 0.000000352 0.000000517 39 1 0.000002213 0.000000425 0.000000564 40 1 0.000000612 0.000000263 0.000000030 41 1 0.000000322 0.000000170 -0.000000009 42 1 -0.000000790 0.000000519 -0.000000738 43 1 -0.000000151 0.000000697 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002213 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000020 Search for a local minimum. Step number 124 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -2.27D-12 DEPred=-7.90D-12 R= 2.88D-01 Trust test= 2.88D-01 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-5.06090408D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 -0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 -0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 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2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 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-0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.918618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197577 5.351219 7.723073 2 9 0 -0.351438 7.412397 1.488945 3 9 0 2.969392 10.153667 4.811160 4 8 0 2.744495 5.923782 5.048024 5 1 0 1.798208 5.735787 4.992918 6 7 0 5.145895 6.096523 1.610933 7 7 0 4.904099 8.155166 2.515777 8 7 0 4.750339 7.200301 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116455 9.160988 15.935333 11 6 0 5.139599 7.442888 1.429937 12 6 0 4.892682 5.982989 2.900740 13 6 0 4.428727 7.546253 4.818432 14 6 0 2.933028 7.315287 5.139482 15 6 0 2.023391 8.094938 4.132475 16 6 0 1.200375 7.391787 3.247519 17 6 0 0.433765 8.101283 2.335449 18 6 0 0.406895 9.497978 2.325288 19 6 0 1.252959 10.178783 3.177278 20 6 0 2.057621 9.486815 4.038906 21 6 0 2.582347 7.838042 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756132 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061430 6.429076 12.131483 27 6 0 0.705809 6.899094 13.385342 28 6 0 0.549587 8.275698 13.592404 29 6 0 0.753402 9.173303 12.535710 30 6 0 1.108292 8.692875 11.286395 31 6 0 0.182260 8.764375 14.884823 32 1 0 5.319726 7.913511 0.472842 33 1 0 4.804465 5.067710 3.467805 34 1 0 1.182466 6.309117 3.206032 35 1 0 -0.322582 9.997913 1.688760 36 1 0 2.599808 8.915536 6.602659 37 1 0 1.593516 4.616948 9.948375 38 1 0 1.182702 5.360140 11.993184 39 1 0 0.549808 6.207026 14.205495 40 1 0 0.632135 10.238552 12.699462 41 1 0 1.267571 9.378796 10.462033 42 1 0 4.684206 8.594210 4.960704 43 1 0 5.018555 6.927904 5.499764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653944 5.607053 4.196446 4.772313 7 N 6.504100 5.406178 3.606368 4.006899 4.651472 8 N 5.303316 5.472745 3.704693 2.860170 3.635293 9 N 2.600210 7.603632 4.751535 4.200939 4.248524 10 N 9.343997 14.553725 11.586850 11.713156 11.624731 11 C 7.254939 5.491439 4.846730 4.597256 5.174353 12 C 5.560361 5.615796 4.974264 3.037933 3.743539 13 C 4.270028 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176008 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631972 4.189152 2.863390 2.976874 23 C 1.686710 8.355102 6.609420 4.428839 4.357955 24 C 2.559289 8.494383 6.074201 4.894456 4.864183 25 C 3.990160 9.714688 7.077528 6.353435 6.299854 26 C 4.678320 10.780850 8.432083 7.298179 7.209895 27 C 6.056614 11.954310 9.446304 8.638191 8.542798 28 C 6.761471 12.167615 9.300133 9.129927 9.053251 29 C 6.313117 11.240662 8.095703 8.401743 8.354750 30 C 5.005045 9.988016 6.893930 7.018712 6.987718 31 C 8.185463 13.474503 10.544047 10.554461 10.470598 32 H 8.299338 5.783224 5.418798 5.614546 6.129817 33 H 4.998355 5.999732 5.571271 2.733757 3.436551 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119175 7.677192 5.200578 5.084314 38 H 4.389065 10.812233 8.817689 7.140878 7.037306 39 H 6.743096 12.805305 10.473008 9.421049 9.308713 40 H 7.148502 11.603028 8.227715 9.034590 9.001413 41 H 4.958647 9.327606 5.952225 6.590138 6.592746 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922621 6.719988 3.883142 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935826 6.035553 0.000000 10 N 15.565080 14.363221 13.535500 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321024 13 C 3.592228 2.428781 1.439948 4.680914 12.118231 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878071 17 C 5.171863 4.474295 4.550283 6.586845 13.652199 18 C 5.876932 4.697263 5.042642 6.827032 13.624272 19 C 5.854335 4.226515 4.602381 6.121900 12.871641 20 C 5.189082 3.492227 3.579963 5.031800 12.097840 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841305 4.853708 1.340050 8.896628 23 C 8.464713 7.974432 6.819444 2.304578 7.768995 24 C 8.872235 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331481 8.370361 2.436389 5.385378 26 C 11.290501 10.497966 9.456708 3.715767 4.829081 27 C 12.609330 11.719676 10.723705 4.856651 3.506385 28 C 13.016547 11.902436 11.022960 5.057337 2.591653 29 C 12.170100 10.893299 10.112869 4.213149 3.509165 30 C 10.800826 9.571887 8.762049 2.828604 4.830296 31 C 14.420516 13.253687 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588494 14.014621 34 H 4.277652 4.211283 3.686123 5.762602 13.109366 35 H 6.717972 5.603380 6.057388 7.740386 14.272623 36 H 6.272697 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872568 7.665645 3.341613 7.708175 38 H 11.137338 10.558514 9.431904 4.075382 5.628036 39 H 13.407432 12.625555 11.581719 5.820453 3.487425 40 H 12.668304 11.238222 10.563721 4.851493 3.491760 41 H 10.205718 8.824092 8.119711 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992083 43 H 3.978746 3.228538 2.077084 4.578323 11.842976 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769658 2.560710 1.565043 0.000000 16 C 4.338630 3.967127 3.593590 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837539 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064019 5.561361 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689054 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497059 10.004203 8.128190 7.292209 8.227065 27 C 12.762677 11.326783 9.363273 8.551487 9.422400 28 C 13.026411 11.765656 9.620935 8.834878 9.575752 29 C 12.065292 10.961039 8.701246 7.931405 8.566803 30 C 10.722112 9.590844 7.360338 6.558349 7.236954 31 C 14.399844 13.173550 10.993113 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483175 3.737012 3.829955 2.795546 2.180507 35 H 6.035774 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552523 5.674573 6.790133 38 H 11.470705 9.839940 8.172688 7.338901 8.365204 39 H 13.631157 12.112317 10.244828 9.439310 10.353811 40 H 12.455327 11.501175 9.152771 8.425728 8.940020 41 H 10.015942 9.046882 6.723195 5.946542 6.502527 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970329 4.256547 2.987648 22 C 4.474623 5.641424 6.060495 5.462005 4.277783 23 C 6.407857 7.592262 8.189994 7.757748 6.643656 24 C 6.517467 7.594286 7.959662 7.360600 6.286519 25 C 7.820771 8.806682 9.051015 8.393181 7.398454 26 C 8.937053 9.957536 10.296020 9.709519 8.708155 27 C 10.161830 11.118426 11.365225 10.735935 9.791811 28 C 10.402954 11.258901 11.334118 10.610905 9.747322 29 C 9.468056 10.261419 10.221458 9.425539 8.602032 30 C 8.144006 8.995799 9.024499 8.245400 7.352392 31 C 11.762117 12.569397 12.582948 11.841180 11.030540 32 H 4.994004 5.232321 5.484341 5.383681 5.082659 33 H 4.294103 5.439469 6.345963 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891404 2.682006 37 H 7.263316 8.452352 9.129293 8.769135 7.671560 38 H 8.978561 10.067106 10.544752 10.047111 9.003636 39 H 11.041021 12.020802 12.328427 11.742693 10.788422 40 H 9.887679 10.583952 10.403013 9.542588 8.809220 41 H 7.483444 8.268533 8.183006 7.328564 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923252 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216438 4.264430 2.793727 29 C 6.470386 5.546248 4.968856 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860510 10.016240 11.359708 33 H 4.653271 5.286627 6.634089 7.234620 8.680102 34 H 3.870445 4.582419 6.217930 6.558618 7.926473 35 H 6.000602 7.046100 9.119509 8.855526 9.882834 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209232 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950941 6.187928 5.914539 4.624443 3.405366 41 H 4.472444 3.771626 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112921 5.920509 7.114292 43 H 2.777341 3.505473 5.240657 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500421 13.749543 13.964537 12.959598 11.630843 33 H 9.535352 10.886252 11.441270 10.746809 9.377306 34 H 8.927078 10.207528 10.589840 9.768857 8.424967 35 H 11.122164 12.143735 12.059164 10.931333 9.791073 36 H 6.254356 7.325166 7.312272 6.219063 4.920526 37 H 2.886674 4.220066 5.268319 5.306644 4.317282 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320599 9.469719 9.576156 8.553788 7.267135 43 H 7.738692 8.987933 9.342325 8.528650 7.203497 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859954 4.163398 0.000000 34 H 11.975929 5.211653 3.837772 0.000000 35 H 13.263203 6.136679 7.332020 4.263156 0.000000 36 H 8.629115 6.780610 5.430800 4.509918 5.818789 37 H 6.600100 10.702229 7.246459 6.963590 10.042283 38 H 4.577257 12.504117 9.267403 8.838247 11.399823 39 H 2.671444 14.637280 11.605953 11.018116 13.107271 40 H 2.674208 13.299232 11.374069 10.289244 11.054635 41 H 4.595268 10.878923 8.945071 7.879069 8.937685 42 H 10.898835 4.583464 3.831372 4.534612 6.143608 43 H 10.716422 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541644 6.332075 4.959925 4.304430 0.000000 41 H 4.109042 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495617 10.404713 8.888842 43 H 3.319246 6.071371 7.702996 9.812192 9.057412 41 42 43 41 H 0.000000 42 H 6.523311 0.000000 43 H 6.685870 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277702230 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2933 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2834 2589. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000844 0.000000141 0.000000287 2 9 -0.000001302 -0.000001470 0.000000608 3 9 -0.000001306 -0.000000028 -0.000000526 4 8 0.000000076 -0.000000006 0.000000060 5 1 0.000000073 -0.000000360 0.000000324 6 7 -0.000000901 0.000000239 -0.000000590 7 7 -0.000001245 0.000000270 -0.000000726 8 7 -0.000000740 0.000000341 -0.000000617 9 7 0.000000399 0.000000139 0.000000069 10 7 0.000001732 0.000000444 0.000000351 11 6 -0.000001265 0.000000192 -0.000000694 12 6 -0.000000437 0.000000357 -0.000000423 13 6 -0.000000536 0.000000440 -0.000000540 14 6 -0.000000373 -0.000000015 -0.000000167 15 6 -0.000000835 -0.000000411 -0.000000014 16 6 -0.000000804 -0.000000753 0.000000291 17 6 -0.000001248 -0.000001085 0.000000378 18 6 -0.000001713 -0.000001129 0.000000176 19 6 -0.000001714 -0.000000695 -0.000000106 20 6 -0.000001243 -0.000000426 -0.000000189 21 6 -0.000000173 0.000000080 -0.000000155 22 6 0.000000323 0.000000057 0.000000081 23 6 0.000001274 0.000000189 0.000000342 24 6 0.000000893 0.000000212 0.000000227 25 6 0.000001102 0.000000266 0.000000237 26 6 0.000001632 0.000000335 0.000000394 27 6 0.000001785 0.000000397 0.000000444 28 6 0.000001430 0.000000338 0.000000295 29 6 0.000000901 0.000000272 0.000000166 30 6 0.000000754 0.000000195 0.000000099 31 6 0.000001599 0.000000415 0.000000364 32 1 -0.000001677 0.000000145 -0.000000821 33 1 -0.000000077 0.000000362 -0.000000327 34 1 -0.000000529 -0.000000763 0.000000396 35 1 -0.000002023 -0.000001411 0.000000303 36 1 -0.000000480 0.000000092 -0.000000267 37 1 0.000001651 0.000000217 0.000000506 38 1 0.000001917 0.000000342 0.000000522 39 1 0.000002205 0.000000429 0.000000573 40 1 0.000000615 0.000000272 0.000000043 41 1 0.000000329 0.000000177 -0.000000004 42 1 -0.000000777 0.000000516 -0.000000752 43 1 -0.000000137 0.000000681 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002205 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000013 Search for a local minimum. Step number 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= -3.23D-11 DEPred=-2.92D-12 R= 1.11D+01 Trust test= 1.11D+01 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.40727093D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 -0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 -0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 -0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 -0.00000 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2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 -0.00000 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0.00938 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D29 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 -0.00000 -0.00000 1.14619 D31 -0.96776 -0.00000 0.00000 -0.00000 -0.00000 -0.96776 D32 -3.01125 -0.00000 0.00000 -0.00000 -0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 -0.00000 -0.00000 -3.04700 D34 1.12223 -0.00000 0.00000 -0.00000 -0.00000 1.12223 D35 -0.92126 -0.00000 0.00000 -0.00000 -0.00000 -0.92126 D36 -0.95802 -0.00000 0.00000 -0.00000 -0.00000 -0.95802 D37 -3.07197 0.00000 0.00000 -0.00000 -0.00000 -3.07197 D38 1.16773 0.00000 0.00000 -0.00000 -0.00000 1.16773 D39 -0.04576 -0.00000 0.00000 0.00000 0.00000 -0.04576 D40 -3.12752 -0.00000 0.00000 0.00000 0.00000 -3.12752 D41 1.99850 -0.00000 0.00000 0.00000 0.00000 1.99850 D42 -1.08325 -0.00000 0.00000 0.00000 0.00000 -1.08325 D43 -2.17921 -0.00000 0.00000 0.00000 0.00000 -2.17921 D44 1.02222 -0.00000 0.00000 0.00000 0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00000 -0.00000 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00000 -0.00000 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00000 -0.00000 2.22541 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 -0.00000 -0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 -0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 -0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 0.00000 0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 -0.00000 0.00000 -0.00000 -0.00000 -3.12866 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08501 -0.00000 0.00000 -0.00002 -0.00002 -3.08503 D80 0.05690 -0.00000 0.00000 -0.00002 -0.00002 0.05688 D81 0.06756 -0.00000 0.00000 -0.00002 -0.00002 0.06754 D82 -3.07371 -0.00000 0.00000 -0.00002 -0.00002 -3.07373 D83 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.499977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197585 5.351219 7.723074 2 9 0 -0.351444 7.412388 1.488953 3 9 0 2.969387 10.153668 4.811159 4 8 0 2.744503 5.923782 5.048024 5 1 0 1.798217 5.735784 4.992919 6 7 0 5.145897 6.096526 1.610931 7 7 0 4.904096 8.155169 2.515772 8 7 0 4.750341 7.200306 3.458160 9 7 0 1.890980 7.721232 8.747829 10 7 0 -0.116460 9.160990 15.935329 11 6 0 5.139597 7.442891 1.429933 12 6 0 4.892687 5.982993 2.900739 13 6 0 4.428730 7.546258 4.818430 14 6 0 2.933032 7.315287 5.139482 15 6 0 2.023391 8.094936 4.132477 16 6 0 1.200374 7.391782 3.247523 17 6 0 0.433760 8.101277 2.335455 18 6 0 0.406885 9.497971 2.325294 19 6 0 1.252950 10.178778 3.177283 20 6 0 2.057617 9.486813 4.038908 21 6 0 2.582351 7.838042 6.474528 22 6 0 2.215818 7.116936 7.596726 23 6 0 1.756138 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061406 6.429075 12.131476 27 6 0 0.705784 6.899093 13.385335 28 6 0 0.549584 8.275699 13.592402 29 6 0 0.753423 9.173305 12.535714 30 6 0 1.108314 8.692877 11.286399 31 6 0 0.182256 8.764377 14.884820 32 1 0 5.319719 7.913512 0.472837 33 1 0 4.804475 5.067715 3.467806 34 1 0 1.182468 6.309112 3.206036 35 1 0 -0.322595 9.997903 1.688769 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593525 4.616947 9.948375 38 1 0 1.182659 5.360137 11.993173 39 1 0 0.549763 6.207024 14.205483 40 1 0 0.632173 10.238556 12.699469 41 1 0 1.267612 9.378798 10.462041 42 1 0 4.684206 8.594217 4.960700 43 1 0 5.018561 6.927912 5.499762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043453 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653948 5.607054 4.196444 4.772310 7 N 6.504101 5.406180 3.606369 4.006898 4.651470 8 N 5.303318 5.472747 3.704693 2.860169 3.635292 9 N 2.600210 7.603627 4.751535 4.200939 4.248524 10 N 9.343998 14.553715 11.586847 11.713157 11.624730 11 C 7.254940 5.491442 4.846732 4.597254 5.174351 12 C 5.560362 5.615800 4.974265 3.037932 3.743538 13 C 4.270031 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950414 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633507 2.789473 2.479143 17 C 6.300820 1.344499 4.095220 4.176008 3.810435 18 C 7.038337 2.371536 3.629860 5.064834 4.817268 19 C 6.697902 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631969 4.189152 2.863390 2.976874 23 C 1.686710 8.355095 6.609419 4.428839 4.357954 24 C 2.559289 8.494376 6.074201 4.894456 4.864182 25 C 3.990160 9.714680 7.077527 6.353436 6.299853 26 C 4.678320 10.780832 8.432083 7.298180 7.209891 27 C 6.056614 11.954292 9.446303 8.638192 8.542794 28 C 6.761471 12.167606 9.300131 9.129927 9.053250 29 C 6.313117 11.240662 8.095700 8.401743 8.354752 30 C 5.005045 9.988017 6.893927 7.018712 6.987721 31 C 8.185463 13.474494 10.544045 10.554461 10.470597 32 H 8.299338 5.783226 5.418800 5.614544 6.129815 33 H 4.998355 5.999737 5.571271 2.733756 3.436550 34 H 4.727753 2.553131 4.533223 2.445680 1.975045 35 H 8.022208 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119168 7.677192 5.200578 5.084313 38 H 4.389066 10.812208 8.817690 7.140879 7.037299 39 H 6.743096 12.805281 10.473009 9.421049 9.308708 40 H 7.148502 11.603034 8.227710 9.034590 9.001418 41 H 4.958647 9.327616 5.952221 6.590138 6.592752 42 H 4.932649 6.229567 2.322682 3.301710 4.062094 43 H 3.922625 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565080 14.363223 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798542 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369096 15 C 4.483512 3.303910 2.948105 4.632350 12.042540 16 C 4.463550 3.851724 3.561362 5.553273 12.878065 17 C 5.171866 4.474296 4.550285 6.586840 13.652191 18 C 5.876936 4.697266 5.042644 6.827027 13.624262 19 C 5.854339 4.226519 4.602384 6.121896 12.871633 20 C 5.189084 3.492229 3.579965 5.031798 12.097835 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742132 5.841306 4.853709 1.340050 8.896628 23 C 8.464713 7.974434 6.819446 2.304577 7.768996 24 C 8.872235 8.023580 7.007089 1.339337 6.856053 25 C 10.294593 9.331483 8.370363 2.436388 5.385378 26 C 11.290506 10.497973 9.456715 3.715767 4.829081 27 C 12.609334 11.719682 10.723711 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170097 10.893297 10.112866 4.213148 3.509165 30 C 10.800824 9.571885 8.762046 2.828603 4.830296 31 C 14.420517 13.253689 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762599 13.109360 35 H 6.717977 5.603384 6.057391 7.740380 14.272610 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872570 7.665646 3.341613 7.708177 38 H 11.137346 10.558524 9.431915 4.075383 5.628036 39 H 13.407438 12.625563 11.581728 5.820453 3.487425 40 H 12.668299 11.238217 10.563715 4.851492 3.491760 41 H 10.205712 8.824085 8.119704 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786080 11.992086 43 H 3.978746 3.228538 2.077084 4.578325 11.842979 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837183 4.968773 4.736348 3.837539 2.399219 18 C 5.236753 5.727881 5.118608 4.366369 2.801340 19 C 5.064024 5.561365 4.439494 3.856486 2.418341 20 C 4.525811 4.648634 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577740 2.567447 3.604793 23 C 8.823938 7.182669 5.640567 4.728964 5.828510 24 C 9.024814 7.610191 5.689057 4.789557 5.745715 25 C 10.388016 9.035296 7.007983 6.158270 7.019674 26 C 11.497064 10.004209 8.128199 7.292210 8.227059 27 C 12.762682 11.326788 9.363280 8.551487 9.422394 28 C 13.026413 11.765657 9.620937 8.834877 9.575749 29 C 12.065290 10.961037 8.701243 7.931404 8.566802 30 C 10.722109 9.590841 7.360334 6.558348 7.236954 31 C 14.399845 13.173551 10.993115 10.229284 10.929356 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483175 3.737015 3.829956 2.795546 2.180507 35 H 6.035779 6.692350 6.195194 5.450042 3.885440 36 H 5.947798 5.249886 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552526 5.674572 6.790130 38 H 11.470713 9.839950 8.172701 7.338903 8.365196 39 H 13.631164 12.112325 10.244838 9.439311 10.353804 40 H 12.455323 11.501169 9.152764 8.425726 8.940020 41 H 10.015937 9.046875 6.723185 5.946540 6.502530 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474620 5.641420 6.060491 5.462002 4.277781 23 C 6.407852 7.592256 8.189988 7.757744 6.643654 24 C 6.517463 7.594280 7.959655 7.360595 6.286516 25 C 7.820766 8.806674 9.051007 8.393175 7.398450 26 C 8.937043 9.957521 10.296005 9.709508 8.708149 27 C 10.161820 11.118411 11.365210 10.735924 9.791805 28 C 10.402949 11.258893 11.334109 10.610897 9.747318 29 C 9.468055 10.261418 10.221456 9.425536 8.602030 30 C 8.144006 8.995799 9.024498 8.245398 7.352390 31 C 11.762111 12.569388 12.582938 11.841172 11.030536 32 H 4.994005 5.232323 5.484346 5.383686 5.082662 33 H 4.294107 5.439473 6.345967 6.230626 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891404 2.682006 37 H 7.263311 8.452346 9.129287 8.769131 7.671557 38 H 8.978546 10.067085 10.544732 10.047098 9.003630 39 H 11.041007 12.020783 12.328408 11.742679 10.788415 40 H 9.887682 10.583956 10.403016 9.542588 8.809219 41 H 7.483450 8.268541 8.183013 7.328567 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359710 33 H 4.653271 5.286627 6.634089 7.234621 8.680103 34 H 3.870445 4.582417 6.217926 6.558613 7.926468 35 H 6.000600 7.046096 9.119501 8.855518 9.882824 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158388 6.875999 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112925 5.920513 7.114296 43 H 2.777341 3.505475 5.240661 5.412079 6.726022 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500426 13.749547 13.964539 12.959596 11.630841 33 H 9.535357 10.886257 11.441271 10.746806 9.377302 34 H 8.927067 10.207518 10.589835 9.768857 8.424969 35 H 11.122145 12.143716 12.059152 10.931330 9.791072 36 H 6.254357 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320610 9.469729 9.576159 8.553785 7.267132 43 H 7.738704 8.987944 9.342328 8.528646 7.203492 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975924 5.211653 3.837775 0.000000 35 H 13.263191 6.136684 7.332024 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702229 7.246459 6.963586 10.042276 38 H 4.577257 12.504125 9.267413 8.838231 11.399799 39 H 2.671444 14.637287 11.605960 11.018102 13.107247 40 H 2.674208 13.299228 11.374063 10.289248 11.054638 41 H 4.595268 10.878917 8.945064 7.879076 8.937693 42 H 10.898838 4.583465 3.831372 4.534613 6.143608 43 H 10.716425 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109038 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495633 10.404726 8.888834 43 H 3.319245 6.071375 7.703016 9.812208 9.057403 41 42 43 41 H 0.000000 42 H 6.523300 0.000000 43 H 6.685857 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278250638 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000018 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 945. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2378 1521. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2506 1725. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000901 0.000000097 0.000000282 2 9 -0.000001270 -0.000001445 0.000000644 3 9 -0.000001291 -0.000000018 -0.000000521 4 8 0.000000027 -0.000000093 0.000000077 5 1 0.000000115 -0.000000347 0.000000324 6 7 -0.000000802 0.000000232 -0.000000521 7 7 -0.000001252 0.000000272 -0.000000744 8 7 -0.000000722 0.000000357 -0.000000569 9 7 0.000000412 0.000000148 0.000000064 10 7 0.000001734 0.000000451 0.000000373 11 6 -0.000001321 0.000000231 -0.000000728 12 6 -0.000000538 0.000000309 -0.000000476 13 6 -0.000000468 0.000000413 -0.000000551 14 6 -0.000000337 0.000000015 -0.000000162 15 6 -0.000000838 -0.000000361 -0.000000043 16 6 -0.000000847 -0.000000757 0.000000253 17 6 -0.000001293 -0.000001137 0.000000354 18 6 -0.000001711 -0.000001101 0.000000183 19 6 -0.000001665 -0.000000741 -0.000000075 20 6 -0.000001299 -0.000000397 -0.000000228 21 6 -0.000000187 0.000000078 -0.000000113 22 6 0.000000304 0.000000122 0.000000009 23 6 0.000001199 0.000000194 0.000000376 24 6 0.000000936 0.000000178 0.000000212 25 6 0.000001103 0.000000236 0.000000262 26 6 0.000001634 0.000000321 0.000000426 27 6 0.000001805 0.000000360 0.000000440 28 6 0.000001427 0.000000367 0.000000321 29 6 0.000000895 0.000000286 0.000000132 30 6 0.000000724 0.000000253 0.000000136 31 6 0.000001600 0.000000393 0.000000305 32 1 -0.000001674 0.000000147 -0.000000812 33 1 -0.000000078 0.000000371 -0.000000332 34 1 -0.000000514 -0.000000767 0.000000403 35 1 -0.000002011 -0.000001413 0.000000297 36 1 -0.000000477 0.000000091 -0.000000278 37 1 0.000001648 0.000000219 0.000000512 38 1 0.000001926 0.000000352 0.000000524 39 1 0.000002210 0.000000432 0.000000568 40 1 0.000000613 0.000000261 0.000000038 41 1 0.000000324 0.000000176 -0.000000005 42 1 -0.000000789 0.000000518 -0.000000739 43 1 -0.000000152 0.000000698 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002210 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 RMS 0.000000009 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= 2.00D-11 DEPred=-1.50D-12 R=-1.33D+01 Trust test=-1.33D+01 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.40651325D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 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0.06756 D82 -3.07373 0.00000 0.00000 0.00002 0.00002 -3.07372 D83 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.233529D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197578 5.351219 7.723073 2 9 0 -0.351439 7.412395 1.488945 3 9 0 2.969390 10.153668 4.811160 4 8 0 2.744496 5.923782 5.048024 5 1 0 1.798209 5.735786 4.992918 6 7 0 5.145896 6.096524 1.610933 7 7 0 4.904099 8.155167 2.515776 8 7 0 4.750340 7.200302 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116455 9.160988 15.935332 11 6 0 5.139599 7.442889 1.429936 12 6 0 4.892683 5.982990 2.900741 13 6 0 4.428727 7.546254 4.818432 14 6 0 2.933028 7.315287 5.139482 15 6 0 2.023391 8.094938 4.132475 16 6 0 1.200375 7.391786 3.247519 17 6 0 0.433764 8.101282 2.335449 18 6 0 0.406893 9.497976 2.325288 19 6 0 1.252957 10.178782 3.177278 20 6 0 2.057620 9.486814 4.038906 21 6 0 2.582347 7.838042 6.474528 22 6 0 2.215813 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061425 6.429076 12.131481 27 6 0 0.705804 6.899093 13.385341 28 6 0 0.549587 8.275698 13.592404 29 6 0 0.753407 9.173304 12.535711 30 6 0 1.108296 8.692876 11.286396 31 6 0 0.182260 8.764376 14.884823 32 1 0 5.319725 7.913511 0.472841 33 1 0 4.804467 5.067711 3.467806 34 1 0 1.182467 6.309116 3.206032 35 1 0 -0.322584 9.997911 1.688760 36 1 0 2.599807 8.915537 6.602659 37 1 0 1.593518 4.616948 9.948375 38 1 0 1.182693 5.360139 11.993182 39 1 0 0.549799 6.207025 14.205493 40 1 0 0.632144 10.238553 12.699464 41 1 0 1.267580 9.378796 10.462035 42 1 0 4.684205 8.594212 4.960704 43 1 0 5.018555 6.927906 5.499764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653945 5.607053 4.196445 4.772312 7 N 6.504100 5.406178 3.606368 4.006899 4.651471 8 N 5.303316 5.472745 3.704693 2.860170 3.635293 9 N 2.600210 7.603632 4.751535 4.200939 4.248524 10 N 9.343997 14.553725 11.586849 11.713156 11.624731 11 C 7.254939 5.491440 4.846731 4.597256 5.174353 12 C 5.560361 5.615797 4.974265 3.037933 3.743539 13 C 4.270029 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176008 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697904 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631972 4.189152 2.863390 2.976874 23 C 1.686710 8.355102 6.609419 4.428839 4.357955 24 C 2.559289 8.494383 6.074201 4.894456 4.864183 25 C 3.990160 9.714688 7.077528 6.353435 6.299854 26 C 4.678320 10.780848 8.432083 7.298179 7.209895 27 C 6.056614 11.954308 9.446303 8.638191 8.542797 28 C 6.761471 12.167615 9.300132 9.129927 9.053251 29 C 6.313117 11.240664 8.095702 8.401743 8.354751 30 C 5.005045 9.988018 6.893929 7.018712 6.987719 31 C 8.185463 13.474503 10.544046 10.554461 10.470598 32 H 8.299338 5.783224 5.418799 5.614546 6.129817 33 H 4.998354 5.999733 5.571271 2.733757 3.436550 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119175 7.677192 5.200578 5.084314 38 H 4.389065 10.812229 8.817689 7.140878 7.037305 39 H 6.743096 12.805301 10.473008 9.421049 9.308712 40 H 7.148502 11.603032 8.227713 9.034590 9.001414 41 H 4.958647 9.327610 5.952224 6.590138 6.592748 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922621 6.719988 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035553 0.000000 10 N 15.565079 14.363221 13.535500 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118231 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553276 12.878071 17 C 5.171863 4.474295 4.550283 6.586845 13.652199 18 C 5.876932 4.697263 5.042642 6.827032 13.624271 19 C 5.854335 4.226516 4.602382 6.121900 12.871641 20 C 5.189082 3.492227 3.579964 5.031800 12.097840 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853708 1.340050 8.896628 23 C 8.464713 7.974432 6.819444 2.304578 7.768995 24 C 8.872234 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331482 8.370361 2.436388 5.385378 26 C 11.290502 10.497967 9.456709 3.715767 4.829081 27 C 12.609330 11.719677 10.723705 4.856651 3.506385 28 C 13.016547 11.902436 11.022960 5.057337 2.591653 29 C 12.170099 10.893298 10.112868 4.213149 3.509165 30 C 10.800826 9.571887 8.762048 2.828604 4.830296 31 C 14.420516 13.253687 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588493 14.014621 34 H 4.277652 4.211283 3.686123 5.762602 13.109366 35 H 6.717972 5.603381 6.057388 7.740386 14.272622 36 H 6.272697 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872568 7.665644 3.341613 7.708175 38 H 11.137339 10.558516 9.431906 4.075382 5.628036 39 H 13.407433 12.625556 11.581721 5.820453 3.487425 40 H 12.668302 11.238220 10.563719 4.851493 3.491760 41 H 10.205717 8.824090 8.119709 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786078 11.992083 43 H 3.978746 3.228537 2.077084 4.578323 11.842975 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769659 2.560710 1.565043 0.000000 16 C 4.338630 3.967127 3.593590 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837539 2.399219 18 C 5.236750 5.727878 5.118607 4.366369 2.801340 19 C 5.064020 5.561361 4.439493 3.856486 2.418341 20 C 4.525809 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689055 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497060 10.004204 8.128191 7.292209 8.227064 27 C 12.762678 11.326784 9.363274 8.551487 9.422399 28 C 13.026411 11.765655 9.620935 8.834877 9.575752 29 C 12.065291 10.961038 8.701245 7.931405 8.566803 30 C 10.722111 9.590843 7.360336 6.558349 7.236955 31 C 14.399844 13.173550 10.993113 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483174 3.737012 3.829955 2.795546 2.180507 35 H 6.035775 6.692346 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552523 5.674572 6.790133 38 H 11.470706 9.839942 8.172690 7.338901 8.365202 39 H 13.631158 12.112318 10.244829 9.439310 10.353810 40 H 12.455326 11.501173 9.152769 8.425727 8.940020 41 H 10.015941 9.046880 6.723192 5.946542 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970329 4.256547 2.987648 22 C 4.474623 5.641423 6.060495 5.462005 4.277783 23 C 6.407856 7.592262 8.189994 7.757748 6.643656 24 C 6.517467 7.594286 7.959661 7.360600 6.286519 25 C 7.820771 8.806681 9.051014 8.393180 7.398453 26 C 8.937052 9.957533 10.296018 9.709517 8.708154 27 C 10.161829 11.118424 11.365224 10.735933 9.791810 28 C 10.402954 11.258901 11.334118 10.610904 9.747322 29 C 9.468057 10.261420 10.221459 9.425540 8.602033 30 C 8.144007 8.995800 9.024501 8.245400 7.352392 31 C 11.762117 12.569396 12.582947 11.841180 11.030540 32 H 4.994005 5.232321 5.484342 5.383682 5.082660 33 H 4.294104 5.439469 6.345963 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891404 2.682006 37 H 7.263316 8.452352 9.129292 8.769135 7.671559 38 H 8.978558 10.067102 10.544749 10.047109 9.003635 39 H 11.041019 12.020799 12.328425 11.742691 10.788421 40 H 9.887681 10.583954 10.403015 9.542589 8.809220 41 H 7.483446 8.268536 8.183009 7.328565 6.472435 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860510 10.016240 11.359709 33 H 4.653271 5.286627 6.634088 7.234620 8.680101 34 H 3.870445 4.582419 6.217930 6.558617 7.926473 35 H 6.000602 7.046100 9.119508 8.855526 9.882833 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112922 5.920510 7.114292 43 H 2.777341 3.505473 5.240657 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749543 13.964538 12.959598 11.630843 33 H 9.535352 10.886252 11.441270 10.746808 9.377305 34 H 8.927076 10.207527 10.589840 9.768858 8.424969 35 H 11.122162 12.143732 12.059163 10.931335 9.791074 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268319 5.306644 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320601 9.469721 9.576156 8.553786 7.267134 43 H 7.738694 8.987934 9.342325 8.528649 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975929 5.211653 3.837772 0.000000 35 H 13.263203 6.136679 7.332020 4.263156 0.000000 36 H 8.629115 6.780610 5.430800 4.509918 5.818789 37 H 6.600100 10.702228 7.246458 6.963590 10.042283 38 H 4.577257 12.504119 9.267405 8.838244 11.399819 39 H 2.671444 14.637281 11.605954 11.018114 13.107267 40 H 2.674208 13.299231 11.374067 10.289246 11.054637 41 H 4.595268 10.878921 8.945069 7.879071 8.937688 42 H 10.898835 4.583464 3.831372 4.534612 6.143608 43 H 10.716422 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495620 10.404715 8.888840 43 H 3.319246 6.071371 7.702999 9.812195 9.057409 41 42 43 41 H 0.000000 42 H 6.523308 0.000000 43 H 6.685866 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168472 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277719775 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1697 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 1711 222. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000853 0.000000132 0.000000302 2 9 -0.000001274 -0.000001449 0.000000637 3 9 -0.000001266 0.000000006 -0.000000497 4 8 0.000000069 -0.000000023 0.000000063 5 1 0.000000072 -0.000000362 0.000000320 6 7 -0.000000879 0.000000237 -0.000000555 7 7 -0.000001248 0.000000282 -0.000000737 8 7 -0.000000730 0.000000339 -0.000000610 9 7 0.000000407 0.000000147 0.000000038 10 7 0.000001731 0.000000447 0.000000360 11 6 -0.000001281 0.000000202 -0.000000697 12 6 -0.000000461 0.000000337 -0.000000450 13 6 -0.000000529 0.000000424 -0.000000547 14 6 -0.000000356 0.000000021 -0.000000160 15 6 -0.000000830 -0.000000484 -0.000000012 16 6 -0.000000829 -0.000000732 0.000000264 17 6 -0.000001254 -0.000001073 0.000000377 18 6 -0.000001723 -0.000001185 0.000000173 19 6 -0.000001758 -0.000000631 -0.000000158 20 6 -0.000001256 -0.000000461 -0.000000186 21 6 -0.000000181 0.000000059 -0.000000146 22 6 0.000000317 0.000000078 0.000000086 23 6 0.000001263 0.000000179 0.000000327 24 6 0.000000908 0.000000199 0.000000213 25 6 0.000001103 0.000000263 0.000000242 26 6 0.000001624 0.000000323 0.000000429 27 6 0.000001780 0.000000448 0.000000461 28 6 0.000001419 0.000000350 0.000000343 29 6 0.000000891 0.000000245 0.000000207 30 6 0.000000746 0.000000231 0.000000115 31 6 0.000001625 0.000000376 0.000000257 32 1 -0.000001677 0.000000146 -0.000000818 33 1 -0.000000076 0.000000365 -0.000000328 34 1 -0.000000523 -0.000000759 0.000000403 35 1 -0.000002006 -0.000001412 0.000000316 36 1 -0.000000480 0.000000100 -0.000000271 37 1 0.000001649 0.000000216 0.000000510 38 1 0.000001916 0.000000337 0.000000516 39 1 0.000002204 0.000000432 0.000000554 40 1 0.000000622 0.000000261 0.000000034 41 1 0.000000334 0.000000177 -0.000000010 42 1 -0.000000775 0.000000525 -0.000000749 43 1 -0.000000139 0.000000684 -0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 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 0.000000017 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 Trust test= 0.00D+00 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.17076564D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 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0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 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-3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00000 -0.00000 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00003 -0.00003 -3.08504 D80 0.05689 -0.00000 0.00000 -0.00003 -0.00003 0.05687 D81 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0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.709659D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197589 5.351219 7.723075 2 9 0 -0.351447 7.412382 1.488959 3 9 0 2.969385 10.153668 4.811158 4 8 0 2.744508 5.923782 5.048025 5 1 0 1.798222 5.735783 4.992920 6 7 0 5.145898 6.096528 1.610929 7 7 0 4.904094 8.155172 2.515770 8 7 0 4.750342 7.200309 3.458158 9 7 0 1.890982 7.721232 8.747829 10 7 0 -0.116464 9.160991 15.935327 11 6 0 5.139595 7.442893 1.429930 12 6 0 4.892690 5.982996 2.900738 13 6 0 4.428732 7.546261 4.818428 14 6 0 2.933035 7.315288 5.139483 15 6 0 2.023391 8.094934 4.132478 16 6 0 1.200374 7.391779 3.247527 17 6 0 0.433757 8.101272 2.335460 18 6 0 0.406879 9.497966 2.325299 19 6 0 1.252945 10.178776 3.177285 20 6 0 2.057614 9.486811 4.038909 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215821 7.116936 7.596726 23 6 0 1.756140 5.499255 9.344247 24 6 0 1.640008 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067665 26 6 0 1.061392 6.429075 12.131472 27 6 0 0.705769 6.899093 13.385330 28 6 0 0.549583 8.275700 13.592400 29 6 0 0.753435 9.173307 12.535716 30 6 0 1.108327 8.692878 11.286401 31 6 0 0.182254 8.764378 14.884819 32 1 0 5.319715 7.913515 0.472834 33 1 0 4.804480 5.067718 3.467805 34 1 0 1.182469 6.309109 3.206039 35 1 0 -0.322603 9.997898 1.688775 36 1 0 2.599813 8.915537 6.602660 37 1 0 1.593528 4.616947 9.948375 38 1 0 1.182634 5.360136 11.993167 39 1 0 0.549738 6.207023 14.205476 40 1 0 0.632196 10.238558 12.699474 41 1 0 1.267635 9.378800 10.462046 42 1 0 4.684206 8.594220 4.960697 43 1 0 5.018565 6.927916 5.499760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043449 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439573 4.574098 0.966353 0.000000 6 N 6.826883 5.653950 5.607054 4.196444 4.772309 7 N 6.504102 5.406181 3.606369 4.006898 4.651468 8 N 5.303319 5.472749 3.704693 2.860169 3.635291 9 N 2.600210 7.603623 4.751534 4.200939 4.248524 10 N 9.343998 14.553708 11.586846 11.713157 11.624730 11 C 7.254940 5.491444 4.846732 4.597254 5.174349 12 C 5.560363 5.615802 4.974265 3.037932 3.743537 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522245 3.618553 2.365142 2.464171 2.521242 16 C 5.018850 2.345450 3.633507 2.789473 2.479142 17 C 6.300817 1.344499 4.095220 4.176008 3.810433 18 C 7.038334 2.371536 3.629860 5.064834 4.817268 19 C 6.697900 3.616276 2.369882 4.881537 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800369 2.877276 2.392822 2.688777 22 C 1.770325 6.631966 4.189152 2.863390 2.976874 23 C 1.686710 8.355090 6.609419 4.428839 4.357954 24 C 2.559289 8.494371 6.074200 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353436 6.299853 26 C 4.678321 10.780821 8.432083 7.298180 7.209889 27 C 6.056615 11.954281 9.446303 8.638191 8.542792 28 C 6.761471 12.167599 9.300130 9.129927 9.053250 29 C 6.313117 11.240661 8.095698 8.401744 8.354754 30 C 5.005045 9.988017 6.893926 7.018712 6.987723 31 C 8.185463 13.474487 10.544044 10.554461 10.470597 32 H 8.299339 5.783228 5.418800 5.614543 6.129813 33 H 4.998357 5.999739 5.571271 2.733756 3.436550 34 H 4.727751 2.553131 4.533223 2.445681 1.975044 35 H 8.022204 2.593386 4.539904 6.106566 5.794903 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119162 7.677191 5.200578 5.084312 38 H 4.389066 10.812193 8.817691 7.140879 7.037295 39 H 6.743096 12.805266 10.473009 9.421049 9.308704 40 H 7.148502 11.603037 8.227708 9.034590 9.001421 41 H 4.958648 9.327621 5.952219 6.590139 6.592756 42 H 4.932651 6.229567 2.322682 3.301710 4.062094 43 H 3.922628 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565081 14.363224 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321026 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483513 3.303911 2.948106 4.632348 12.042537 16 C 4.463551 3.851724 3.561363 5.553270 12.878061 17 C 5.171868 4.474297 4.550286 6.586837 13.652184 18 C 5.876938 4.697267 5.042646 6.827023 13.624255 19 C 5.854340 4.226520 4.602385 6.121893 12.871628 20 C 5.189085 3.492229 3.579965 5.031796 12.097832 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853709 1.340050 8.896628 23 C 8.464715 7.974435 6.819448 2.304577 7.768996 24 C 8.872236 8.023581 7.007091 1.339337 6.856052 25 C 10.294594 9.331485 8.370365 2.436388 5.385378 26 C 11.290509 10.497976 9.456719 3.715767 4.829081 27 C 12.609337 11.719685 10.723715 4.856651 3.506385 28 C 13.016549 11.902438 11.022963 5.057337 2.591653 29 C 12.170096 10.893295 10.112865 4.213148 3.509164 30 C 10.800822 9.571883 8.762045 2.828602 4.830296 31 C 14.420517 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588495 14.014624 34 H 4.277655 4.211284 3.686125 5.762597 13.109357 35 H 6.717980 5.603385 6.057392 7.740376 14.272602 36 H 6.272697 4.752951 4.177880 2.555495 9.723018 37 H 9.182674 8.872571 7.665648 3.341613 7.708178 38 H 11.137351 10.558530 9.431922 4.075383 5.628036 39 H 13.407443 12.625567 11.581733 5.820453 3.487425 40 H 12.668296 11.238213 10.563712 4.851491 3.491760 41 H 10.205709 8.824081 8.119700 2.464677 5.649777 42 H 4.203875 2.493749 2.050607 4.786082 11.992087 43 H 3.978746 3.228538 2.077084 4.578327 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338632 3.967131 3.593591 2.566605 1.398186 17 C 4.837185 4.968774 4.736349 3.837539 2.399219 18 C 5.236755 5.727883 5.118608 4.366369 2.801340 19 C 5.064025 5.561366 4.439494 3.856486 2.418342 20 C 4.525812 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523020 3.577742 2.567447 3.604792 23 C 8.823939 7.182670 5.640569 4.728964 5.828508 24 C 9.024815 7.610192 5.689059 4.789557 5.745713 25 C 10.388016 9.035298 7.007985 6.158270 7.019671 26 C 11.497067 10.004213 8.128204 7.292211 8.227055 27 C 12.762684 11.326792 9.363284 8.551487 9.422390 28 C 13.026413 11.765658 9.620939 8.834877 9.575746 29 C 12.065289 10.961036 8.701242 7.931403 8.566801 30 C 10.722108 9.590840 7.360332 6.558347 7.236953 31 C 14.399846 13.173552 10.993116 10.229283 10.929353 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483176 3.737017 3.829956 2.795546 2.180507 35 H 6.035781 6.692352 6.195195 5.450042 3.885440 36 H 5.947798 5.249886 2.898852 2.193792 2.665980 37 H 9.650102 7.900617 6.552528 5.674572 6.790128 38 H 11.470718 9.839956 8.172709 7.338904 8.365191 39 H 13.631168 12.112330 10.244844 9.439312 10.353799 40 H 12.455320 11.501167 9.152761 8.425725 8.940020 41 H 10.015933 9.046871 6.723180 5.946539 6.502531 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538723 4.670937 4.970327 4.256545 2.987647 22 C 4.474618 5.641418 6.060489 5.462001 4.277780 23 C 6.407849 7.592252 8.189984 7.757741 6.643652 24 C 6.517459 7.594275 7.959651 7.360592 6.286514 25 C 7.820762 8.806669 9.051001 8.393171 7.398447 26 C 8.937036 9.957511 10.295996 9.709501 8.708145 27 C 10.161813 11.118402 11.365201 10.735917 9.791801 28 C 10.402945 11.258888 11.334103 10.610892 9.747315 29 C 9.468054 10.261417 10.221454 9.425534 8.602029 30 C 8.144006 8.995798 9.024497 8.245397 7.352389 31 C 11.762107 12.569382 12.582931 11.841167 11.030533 32 H 4.994006 5.232325 5.484347 5.383687 5.082662 33 H 4.294108 5.439475 6.345969 6.230628 5.234484 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854258 4.841901 3.891403 2.682006 37 H 7.263308 8.452342 9.129282 8.769128 7.671555 38 H 8.978536 10.067073 10.544720 10.047090 9.003625 39 H 11.040998 12.020771 12.328396 11.742671 10.788411 40 H 9.887683 10.583957 10.403016 9.542587 8.809218 41 H 7.483453 8.268545 8.183017 7.328569 6.472436 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470384 5.546247 4.968858 3.756113 2.421038 30 C 5.104666 4.162192 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016242 11.359710 33 H 4.653271 5.286628 6.634091 7.234623 8.680104 34 H 3.870444 4.582415 6.217922 6.558610 7.926465 35 H 6.000599 7.046093 9.119496 8.855513 9.882818 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209236 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652970 3.404579 40 H 6.950938 6.187926 5.914541 4.624443 3.405366 41 H 4.472440 3.771624 4.066815 2.666870 2.148453 42 H 2.698383 3.901787 6.112928 5.920515 7.114298 43 H 2.777341 3.505477 5.240665 5.412082 6.726025 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500429 13.749550 13.964539 12.959595 11.630840 33 H 9.535362 10.886261 11.441273 10.746805 9.377301 34 H 8.927060 10.207512 10.589831 9.768857 8.424969 35 H 11.122134 12.143704 12.059145 10.931328 9.791070 36 H 6.254358 7.325167 7.312271 6.219060 4.920522 37 H 2.886674 4.220067 5.268322 5.306647 4.317285 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320615 9.469734 9.576161 8.553783 7.267129 43 H 7.738712 8.987951 9.342331 8.528645 7.203490 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859956 4.163398 0.000000 34 H 11.975920 5.211653 3.837777 0.000000 35 H 13.263183 6.136686 7.332026 4.263156 0.000000 36 H 8.629113 6.780611 5.430799 4.509918 5.818787 37 H 6.600103 10.702229 7.246461 6.963583 10.042270 38 H 4.577257 12.504130 9.267420 8.838222 11.399784 39 H 2.671444 14.637290 11.605966 11.018094 13.107232 40 H 2.674208 13.299225 11.374060 10.289250 11.054639 41 H 4.595268 10.878914 8.945060 7.879079 8.937697 42 H 10.898840 4.583465 3.831372 4.534613 6.143608 43 H 10.716428 5.131479 2.763152 4.512173 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611115 2.214122 0.000000 39 H 8.327165 4.662698 2.451956 0.000000 40 H 6.541639 6.332078 4.959925 4.304430 0.000000 41 H 4.109035 4.800553 4.301304 4.958711 2.479728 42 H 2.672823 7.088577 8.495642 10.404733 8.888830 43 H 3.319245 6.071379 7.703028 9.812217 9.057398 41 42 43 41 H 0.000000 42 H 6.523294 0.000000 43 H 6.685850 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278907124 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1915 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1125 479. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000917 0.000000083 0.000000244 2 9 -0.000001273 -0.000001446 0.000000643 3 9 -0.000001332 -0.000000054 -0.000000557 4 8 0.000000016 -0.000000122 0.000000075 5 1 0.000000130 -0.000000338 0.000000328 6 7 -0.000000794 0.000000235 -0.000000511 7 7 -0.000001249 0.000000278 -0.000000756 8 7 -0.000000726 0.000000366 -0.000000540 9 7 0.000000420 0.000000157 0.000000062 10 7 0.000001733 0.000000455 0.000000382 11 6 -0.000001327 0.000000229 -0.000000731 12 6 -0.000000542 0.000000294 -0.000000506 13 6 -0.000000457 0.000000422 -0.000000555 14 6 -0.000000336 0.000000006 -0.000000139 15 6 -0.000000836 -0.000000266 -0.000000051 16 6 -0.000000852 -0.000000790 0.000000257 17 6 -0.000001319 -0.000001155 0.000000322 18 6 -0.000001684 -0.000001022 0.000000207 19 6 -0.000001619 -0.000000875 -0.000000025 20 6 -0.000001306 -0.000000320 -0.000000248 21 6 -0.000000189 0.000000087 -0.000000113 22 6 0.000000301 0.000000140 -0.000000012 23 6 0.000001187 0.000000196 0.000000409 24 6 0.000000932 0.000000178 0.000000233 25 6 0.000001099 0.000000234 0.000000267 26 6 0.000001638 0.000000317 0.000000416 27 6 0.000001811 0.000000314 0.000000429 28 6 0.000001429 0.000000378 0.000000314 29 6 0.000000903 0.000000306 0.000000093 30 6 0.000000723 0.000000254 0.000000135 31 6 0.000001586 0.000000406 0.000000346 32 1 -0.000001674 0.000000146 -0.000000807 33 1 -0.000000078 0.000000374 -0.000000331 34 1 -0.000000510 -0.000000776 0.000000402 35 1 -0.000002015 -0.000001416 0.000000290 36 1 -0.000000475 0.000000084 -0.000000280 37 1 0.000001645 0.000000207 0.000000522 38 1 0.000001932 0.000000353 0.000000526 39 1 0.000002212 0.000000427 0.000000579 40 1 0.000000608 0.000000266 0.000000040 41 1 0.000000320 0.000000174 -0.000000005 42 1 -0.000000794 0.000000513 -0.000000737 43 1 -0.000000153 0.000000698 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 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 0.000000020 Search for a local minimum. Step number 128 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -1.05D-11 DEPred=-2.71D-12 R= 3.86D+00 Trust test= 3.86D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-5.08174623D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09584 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A45 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0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 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0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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=-2.879417D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197578 5.351219 7.723074 2 9 0 -0.351438 7.412395 1.488944 3 9 0 2.969390 10.153667 4.811160 4 8 0 2.744495 5.923782 5.048024 5 1 0 1.798209 5.735786 4.992919 6 7 0 5.145896 6.096524 1.610933 7 7 0 4.904099 8.155167 2.515777 8 7 0 4.750339 7.200302 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116454 9.160988 15.935333 11 6 0 5.139600 7.442890 1.429937 12 6 0 4.892682 5.982990 2.900740 13 6 0 4.428727 7.546254 4.818433 14 6 0 2.933028 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132474 16 6 0 1.200375 7.391786 3.247519 17 6 0 0.433764 8.101282 2.335449 18 6 0 0.406894 9.497976 2.325287 19 6 0 1.252958 10.178781 3.177278 20 6 0 2.057620 9.486814 4.038905 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061426 6.429076 12.131482 27 6 0 0.705805 6.899093 13.385341 28 6 0 0.549587 8.275698 13.592404 29 6 0 0.753407 9.173304 12.535711 30 6 0 1.108296 8.692876 11.286396 31 6 0 0.182261 8.764376 14.884823 32 1 0 5.319726 7.913512 0.472842 33 1 0 4.804466 5.067711 3.467805 34 1 0 1.182467 6.309115 3.206032 35 1 0 -0.322583 9.997911 1.688759 36 1 0 2.599806 8.915536 6.602659 37 1 0 1.593518 4.616948 9.948376 38 1 0 1.182694 5.360139 11.993182 39 1 0 0.549800 6.207025 14.205493 40 1 0 0.632143 10.238553 12.699464 41 1 0 1.267579 9.378796 10.462035 42 1 0 4.684205 8.594211 4.960704 43 1 0 5.018555 6.927905 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653944 5.607053 4.196446 4.772313 7 N 6.504100 5.406179 3.606367 4.006899 4.651472 8 N 5.303316 5.472745 3.704692 2.860170 3.635294 9 N 2.600210 7.603632 4.751535 4.200939 4.248524 10 N 9.343997 14.553726 11.586849 11.713156 11.624731 11 C 7.254939 5.491440 4.846730 4.597256 5.174354 12 C 5.560361 5.615796 4.974264 3.037933 3.743539 13 C 4.270028 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176009 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392823 2.688776 22 C 1.770326 6.631973 4.189152 2.863390 2.976874 23 C 1.686710 8.355103 6.609419 4.428839 4.357956 24 C 2.559289 8.494383 6.074201 4.894456 4.864183 25 C 3.990160 9.714689 7.077528 6.353435 6.299854 26 C 4.678320 10.780849 8.432083 7.298179 7.209895 27 C 6.056614 11.954309 9.446304 8.638191 8.542797 28 C 6.761471 12.167616 9.300132 9.129927 9.053251 29 C 6.313117 11.240665 8.095702 8.401743 8.354751 30 C 5.005045 9.988019 6.893930 7.018712 6.987719 31 C 8.185463 13.474504 10.544047 10.554461 10.470598 32 H 8.299338 5.783225 5.418798 5.614546 6.129818 33 H 4.998355 5.999732 5.571270 2.733757 3.436551 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119176 7.677192 5.200578 5.084314 38 H 4.389065 10.812231 8.817689 7.140878 7.037305 39 H 6.743096 12.805303 10.473008 9.421049 9.308712 40 H 7.148502 11.603032 8.227714 9.034590 9.001414 41 H 4.958647 9.327610 5.952225 6.590138 6.592748 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922620 6.719988 3.883142 2.526594 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935826 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483510 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878072 17 C 5.171862 4.474295 4.550282 6.586846 13.652200 18 C 5.876931 4.697263 5.042641 6.827033 13.624273 19 C 5.854334 4.226515 4.602381 6.121901 12.871642 20 C 5.189081 3.492227 3.579963 5.031801 12.097841 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841305 4.853707 1.340050 8.896628 23 C 8.464713 7.974432 6.819444 2.304578 7.768995 24 C 8.872235 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331481 8.370361 2.436388 5.385378 26 C 11.290502 10.497967 9.456708 3.715767 4.829081 27 C 12.609330 11.719677 10.723705 4.856651 3.506385 28 C 13.016547 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893298 10.112868 4.213149 3.509164 30 C 10.800826 9.571886 8.762048 2.828604 4.830296 31 C 14.420515 13.253686 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588494 14.014621 34 H 4.277652 4.211283 3.686123 5.762602 13.109366 35 H 6.717971 5.603380 6.057387 7.740387 14.272624 36 H 6.272697 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872568 7.665644 3.341613 7.708175 38 H 11.137339 10.558515 9.431906 4.075382 5.628036 39 H 13.407433 12.625555 11.581720 5.820453 3.487425 40 H 12.668302 11.238220 10.563719 4.851493 3.491760 41 H 10.205717 8.824090 8.119709 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992082 43 H 3.978746 3.228537 2.077084 4.578322 11.842975 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769658 2.560710 1.565043 0.000000 16 C 4.338630 3.967127 3.593590 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837540 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064019 5.561360 4.439493 3.856486 2.418341 20 C 4.525808 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689054 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497060 10.004204 8.128191 7.292209 8.227064 27 C 12.762677 11.326784 9.363273 8.551487 9.422400 28 C 13.026411 11.765655 9.620935 8.834877 9.575753 29 C 12.065291 10.961038 8.701245 7.931405 8.566804 30 C 10.722111 9.590843 7.360336 6.558349 7.236955 31 C 14.399844 13.173550 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483175 3.737012 3.829955 2.795546 2.180507 35 H 6.035773 6.692344 6.195193 5.450042 3.885440 36 H 5.947797 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552523 5.674573 6.790133 38 H 11.470706 9.839942 8.172690 7.338901 8.365203 39 H 13.631158 12.112318 10.244829 9.439310 10.353811 40 H 12.455326 11.501173 9.152769 8.425727 8.940021 41 H 10.015941 9.046880 6.723192 5.946542 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670940 4.970330 4.256547 2.987649 22 C 4.474623 5.641424 6.060495 5.462006 4.277783 23 C 6.407857 7.592263 8.189995 7.757749 6.643656 24 C 6.517468 7.594286 7.959662 7.360601 6.286519 25 C 7.820772 8.806682 9.051015 8.393181 7.398454 26 C 8.937053 9.957535 10.296020 9.709518 8.708155 27 C 10.161830 11.118425 11.365225 10.735934 9.791811 28 C 10.402955 11.258902 11.334119 10.610905 9.747323 29 C 9.468057 10.261421 10.221461 9.425541 8.602033 30 C 8.144008 8.995801 9.024502 8.245401 7.352392 31 C 11.762118 12.569398 12.582948 11.841181 11.030541 32 H 4.994005 5.232321 5.484341 5.383681 5.082659 33 H 4.294103 5.439468 6.345962 6.230622 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854260 4.841902 3.891404 2.682006 37 H 7.263317 8.452353 9.129293 8.769136 7.671560 38 H 8.978559 10.067104 10.544750 10.047110 9.003636 39 H 11.041019 12.020800 12.328426 11.742692 10.788422 40 H 9.887681 10.583955 10.403016 9.542590 8.809221 41 H 7.483446 8.268537 8.183010 7.328566 6.472436 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860510 10.016240 11.359708 33 H 4.653271 5.286627 6.634089 7.234621 8.680102 34 H 3.870445 4.582419 6.217930 6.558618 7.926473 35 H 6.000602 7.046100 9.119510 8.855527 9.882835 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698381 3.901783 6.112921 5.920509 7.114291 43 H 2.777341 3.505473 5.240657 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749543 13.964537 12.959597 11.630842 33 H 9.535353 10.886253 11.441270 10.746808 9.377305 34 H 8.927077 10.207528 10.589840 9.768858 8.424969 35 H 11.122163 12.143734 12.059165 10.931336 9.791076 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268319 5.306644 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320600 9.469720 9.576155 8.553786 7.267133 43 H 7.738693 8.987934 9.342324 8.528648 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859954 4.163398 0.000000 34 H 11.975930 5.211653 3.837771 0.000000 35 H 13.263204 6.136678 7.332019 4.263156 0.000000 36 H 8.629115 6.780610 5.430800 4.509918 5.818789 37 H 6.600100 10.702229 7.246459 6.963591 10.042284 38 H 4.577257 12.504118 9.267405 8.838245 11.399821 39 H 2.671444 14.637281 11.605954 11.018115 13.107269 40 H 2.674208 13.299230 11.374067 10.289247 11.054639 41 H 4.595268 10.878921 8.945070 7.879072 8.937689 42 H 10.898834 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541644 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495619 10.404714 8.888839 43 H 3.319246 6.071370 7.702999 9.812194 9.057409 41 42 43 41 H 0.000000 42 H 6.523307 0.000000 43 H 6.685866 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277644210 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2168. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1897 1854. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2168. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2506 1725. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000847 0.000000136 0.000000273 2 9 -0.000001276 -0.000001448 0.000000636 3 9 -0.000001287 -0.000000018 -0.000000515 4 8 0.000000080 -0.000000001 0.000000057 5 1 0.000000059 -0.000000365 0.000000321 6 7 -0.000000898 0.000000239 -0.000000573 7 7 -0.000001250 0.000000278 -0.000000734 8 7 -0.000000730 0.000000338 -0.000000627 9 7 0.000000398 0.000000170 0.000000034 10 7 0.000001734 0.000000440 0.000000341 11 6 -0.000001267 0.000000199 -0.000000685 12 6 -0.000000445 0.000000347 -0.000000430 13 6 -0.000000540 0.000000435 -0.000000549 14 6 -0.000000358 0.000000003 -0.000000167 15 6 -0.000000847 -0.000000455 -0.000000023 16 6 -0.000000819 -0.000000738 0.000000274 17 6 -0.000001238 -0.000001053 0.000000382 18 6 -0.000001691 -0.000001126 0.000000204 19 6 -0.000001766 -0.000000769 -0.000000164 20 6 -0.000001257 -0.000000396 -0.000000188 21 6 -0.000000168 0.000000069 -0.000000171 22 6 0.000000328 0.000000060 0.000000099 23 6 0.000001271 0.000000168 0.000000343 24 6 0.000000898 0.000000201 0.000000239 25 6 0.000001102 0.000000275 0.000000244 26 6 0.000001627 0.000000329 0.000000412 27 6 0.000001785 0.000000413 0.000000454 28 6 0.000001430 0.000000333 0.000000298 29 6 0.000000894 0.000000268 0.000000179 30 6 0.000000752 0.000000209 0.000000101 31 6 0.000001601 0.000000414 0.000000358 32 1 -0.000001678 0.000000145 -0.000000820 33 1 -0.000000077 0.000000361 -0.000000325 34 1 -0.000000527 -0.000000759 0.000000402 35 1 -0.000002008 -0.000001420 0.000000318 36 1 -0.000000482 0.000000105 -0.000000268 37 1 0.000001646 0.000000201 0.000000516 38 1 0.000001917 0.000000333 0.000000519 39 1 0.000002205 0.000000432 0.000000568 40 1 0.000000615 0.000000269 0.000000043 41 1 0.000000329 0.000000179 -0.000000010 42 1 -0.000000772 0.000000523 -0.000000752 43 1 -0.000000136 0.000000678 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002205 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000014 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= 3.05D-11 DEPred=-2.88D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.43763543D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 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2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 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0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00000 -0.00000 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00000 -0.00000 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00000 -0.00000 2.22541 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 -0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00000 -0.00000 -3.12866 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00002 -0.00002 -3.08503 D80 0.05689 -0.00000 0.00000 -0.00002 -0.00002 0.05688 D81 0.06756 -0.00000 0.00000 -0.00002 -0.00002 0.06754 D82 -3.07372 -0.00000 0.00000 -0.00002 -0.00002 -3.07374 D83 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.283748D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197586 5.351219 7.723074 2 9 0 -0.351445 7.412387 1.488955 3 9 0 2.969387 10.153668 4.811159 4 8 0 2.744504 5.923782 5.048024 5 1 0 1.798218 5.735784 4.992920 6 7 0 5.145897 6.096526 1.610931 7 7 0 4.904096 8.155170 2.515771 8 7 0 4.750342 7.200306 3.458159 9 7 0 1.890981 7.721232 8.747829 10 7 0 -0.116462 9.160990 15.935329 11 6 0 5.139596 7.442891 1.429932 12 6 0 4.892688 5.982994 2.900739 13 6 0 4.428731 7.546259 4.818429 14 6 0 2.933033 7.315287 5.139482 15 6 0 2.023391 8.094936 4.132477 16 6 0 1.200374 7.391782 3.247525 17 6 0 0.433759 8.101276 2.335457 18 6 0 0.406884 9.497970 2.325296 19 6 0 1.252949 10.178778 3.177283 20 6 0 2.057617 9.486813 4.038908 21 6 0 2.582352 7.838042 6.474528 22 6 0 2.215819 7.116936 7.596726 23 6 0 1.756138 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061404 6.429075 12.131475 27 6 0 0.705781 6.899093 13.385334 28 6 0 0.549584 8.275699 13.592401 29 6 0 0.753425 9.173306 12.535714 30 6 0 1.108316 8.692877 11.286399 31 6 0 0.182255 8.764377 14.884820 32 1 0 5.319718 7.913513 0.472836 33 1 0 4.804476 5.067715 3.467806 34 1 0 1.182468 6.309112 3.206037 35 1 0 -0.322597 9.997903 1.688771 36 1 0 2.599811 8.915537 6.602660 37 1 0 1.593525 4.616947 9.948375 38 1 0 1.182655 5.360137 11.993172 39 1 0 0.549759 6.207024 14.205482 40 1 0 0.632177 10.238556 12.699470 41 1 0 1.267616 9.378798 10.462042 42 1 0 4.684206 8.594217 4.960699 43 1 0 5.018562 6.927913 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043452 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653949 5.607054 4.196444 4.772310 7 N 6.504102 5.406180 3.606369 4.006898 4.651469 8 N 5.303318 5.472748 3.704693 2.860169 3.635292 9 N 2.600210 7.603625 4.751535 4.200939 4.248524 10 N 9.343998 14.553712 11.586847 11.713157 11.624730 11 C 7.254940 5.491443 4.846732 4.597254 5.174350 12 C 5.560362 5.615801 4.974265 3.037932 3.743538 13 C 4.270031 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633507 2.789473 2.479143 17 C 6.300819 1.344499 4.095220 4.176008 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631968 4.189152 2.863390 2.976873 23 C 1.686710 8.355094 6.609419 4.428840 4.357954 24 C 2.559289 8.494374 6.074201 4.894456 4.864182 25 C 3.990160 9.714678 7.077527 6.353436 6.299853 26 C 4.678321 10.780829 8.432083 7.298180 7.209891 27 C 6.056615 11.954289 9.446304 8.638192 8.542793 28 C 6.761471 12.167603 9.300131 9.129927 9.053250 29 C 6.313117 11.240661 8.095700 8.401744 8.354752 30 C 5.005045 9.988016 6.893927 7.018712 6.987721 31 C 8.185463 13.474491 10.544045 10.554461 10.470597 32 H 8.299338 5.783227 5.418800 5.614544 6.129814 33 H 4.998356 5.999738 5.571271 2.733757 3.436550 34 H 4.727753 2.553131 4.533223 2.445680 1.975045 35 H 8.022207 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119166 7.677192 5.200578 5.084313 38 H 4.389066 10.812205 8.817691 7.140879 7.037298 39 H 6.743096 12.805278 10.473009 9.421049 9.308707 40 H 7.148502 11.603033 8.227710 9.034590 9.001418 41 H 4.958647 9.327616 5.952221 6.590138 6.592753 42 H 4.932650 6.229567 2.322682 3.301710 4.062094 43 H 3.922625 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935828 6.035555 0.000000 10 N 15.565081 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483512 3.303910 2.948105 4.632350 12.042539 16 C 4.463550 3.851724 3.561362 5.553272 12.878064 17 C 5.171867 4.474297 4.550285 6.586839 13.652188 18 C 5.876937 4.697266 5.042645 6.827026 13.624259 19 C 5.854339 4.226519 4.602384 6.121895 12.871631 20 C 5.189084 3.492229 3.579965 5.031797 12.097835 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841306 4.853709 1.340050 8.896628 23 C 8.464714 7.974434 6.819447 2.304577 7.768996 24 C 8.872236 8.023580 7.007090 1.339337 6.856053 25 C 10.294593 9.331484 8.370364 2.436388 5.385378 26 C 11.290507 10.497973 9.456716 3.715767 4.829081 27 C 12.609335 11.719683 10.723712 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170097 10.893297 10.112866 4.213148 3.509164 30 C 10.800824 9.571885 8.762046 2.828603 4.830296 31 C 14.420517 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014623 34 H 4.277654 4.211283 3.686124 5.762598 13.109359 35 H 6.717978 5.603384 6.057391 7.740379 14.272607 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872570 7.665647 3.341613 7.708177 38 H 11.137347 10.558525 9.431917 4.075383 5.628036 39 H 13.407439 12.625564 11.581729 5.820453 3.487425 40 H 12.668299 11.238216 10.563714 4.851492 3.491760 41 H 10.205712 8.824085 8.119703 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992086 43 H 3.978746 3.228538 2.077084 4.578326 11.842980 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968773 4.736349 3.837539 2.399219 18 C 5.236754 5.727882 5.118608 4.366369 2.801340 19 C 5.064024 5.561365 4.439494 3.856486 2.418341 20 C 4.525811 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577741 2.567447 3.604793 23 C 8.823938 7.182669 5.640567 4.728964 5.828510 24 C 9.024814 7.610192 5.689058 4.789557 5.745715 25 C 10.388016 9.035297 7.007983 6.158270 7.019673 26 C 11.497065 10.004210 8.128200 7.292210 8.227058 27 C 12.762682 11.326789 9.363281 8.551487 9.422393 28 C 13.026413 11.765657 9.620938 8.834877 9.575748 29 C 12.065290 10.961037 8.701243 7.931403 8.566801 30 C 10.722109 9.590841 7.360334 6.558348 7.236953 31 C 14.399846 13.173552 10.993115 10.229283 10.929355 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483176 3.737016 3.829956 2.795546 2.180507 35 H 6.035780 6.692350 6.195194 5.450042 3.885440 36 H 5.947798 5.249886 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552527 5.674573 6.790130 38 H 11.470714 9.839951 8.172703 7.338903 8.365195 39 H 13.631165 12.112326 10.244839 9.439311 10.353803 40 H 12.455322 11.501169 9.152764 8.425725 8.940019 41 H 10.015936 9.046875 6.723185 5.946540 6.502530 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474619 5.641419 6.060490 5.462002 4.277781 23 C 6.407851 7.592255 8.189987 7.757743 6.643653 24 C 6.517462 7.594278 7.959654 7.360594 6.286516 25 C 7.820765 8.806673 9.051005 8.393174 7.398449 26 C 8.937041 9.957518 10.296003 9.709506 8.708148 27 C 10.161818 11.118409 11.365208 10.735922 9.791804 28 C 10.402947 11.258891 11.334107 10.610896 9.747317 29 C 9.468054 10.261417 10.221455 9.425535 8.602029 30 C 8.144005 8.995798 9.024497 8.245397 7.352389 31 C 11.762110 12.569386 12.582935 11.841171 11.030535 32 H 4.994006 5.232324 5.484346 5.383686 5.082661 33 H 4.294107 5.439474 6.345968 6.230627 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891403 2.682006 37 H 7.263310 8.452345 9.129285 8.769130 7.671556 38 H 8.978544 10.067083 10.544730 10.047096 9.003629 39 H 11.041005 12.020780 12.328405 11.742678 10.788414 40 H 9.887681 10.583955 10.403015 9.542587 8.809218 41 H 7.483450 8.268541 8.183013 7.328567 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016241 11.359710 33 H 4.653271 5.286628 6.634090 7.234622 8.680103 34 H 3.870444 4.582416 6.217924 6.558612 7.926467 35 H 6.000600 7.046095 9.119500 8.855516 9.882822 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652970 3.404579 40 H 6.950939 6.187926 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112926 5.920514 7.114296 43 H 2.777341 3.505476 5.240662 5.412080 6.726023 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500427 13.749548 13.964539 12.959596 11.630841 33 H 9.535358 10.886258 11.441272 10.746806 9.377302 34 H 8.927065 10.207516 10.589833 9.768856 8.424968 35 H 11.122143 12.143713 12.059150 10.931329 9.791071 36 H 6.254358 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320611 9.469730 9.576160 8.553785 7.267132 43 H 7.738706 8.987946 9.342329 8.528647 7.203492 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975923 5.211653 3.837776 0.000000 35 H 13.263188 6.136685 7.332025 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702229 7.246460 6.963585 10.042274 38 H 4.577257 12.504126 9.267415 8.838229 11.399795 39 H 2.671444 14.637288 11.605961 11.018100 13.107243 40 H 2.674208 13.299227 11.374063 10.289248 11.054637 41 H 4.595268 10.878917 8.945063 7.879076 8.937693 42 H 10.898839 4.583465 3.831372 4.534613 6.143608 43 H 10.716426 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611114 2.214123 0.000000 39 H 8.327164 4.662698 2.451956 0.000000 40 H 6.541640 6.332077 4.959925 4.304430 0.000000 41 H 4.109037 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495635 10.404728 8.888834 43 H 3.319245 6.071376 7.703018 9.812210 9.057403 41 42 43 41 H 0.000000 42 H 6.523299 0.000000 43 H 6.685856 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278445741 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2615 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1940 1814. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000901 0.000000101 0.000000278 2 9 -0.000001275 -0.000001450 0.000000639 3 9 -0.000001289 -0.000000016 -0.000000517 4 8 0.000000029 -0.000000093 0.000000078 5 1 0.000000118 -0.000000345 0.000000326 6 7 -0.000000807 0.000000235 -0.000000532 7 7 -0.000001247 0.000000271 -0.000000742 8 7 -0.000000728 0.000000361 -0.000000558 9 7 0.000000420 0.000000133 0.000000069 10 7 0.000001736 0.000000450 0.000000370 11 6 -0.000001319 0.000000219 -0.000000731 12 6 -0.000000529 0.000000313 -0.000000482 13 6 -0.000000467 0.000000415 -0.000000547 14 6 -0.000000348 0.000000006 -0.000000154 15 6 -0.000000826 -0.000000357 -0.000000035 16 6 -0.000000851 -0.000000765 0.000000248 17 6 -0.000001297 -0.000001135 0.000000351 18 6 -0.000001713 -0.000001108 0.000000176 19 6 -0.000001657 -0.000000726 -0.000000064 20 6 -0.000001303 -0.000000398 -0.000000235 21 6 -0.000000193 0.000000078 -0.000000099 22 6 0.000000299 0.000000127 0.000000006 23 6 0.000001203 0.000000194 0.000000376 24 6 0.000000930 0.000000198 0.000000206 25 6 0.000001101 0.000000235 0.000000262 26 6 0.000001637 0.000000322 0.000000418 27 6 0.000001806 0.000000342 0.000000435 28 6 0.000001431 0.000000363 0.000000305 29 6 0.000000899 0.000000296 0.000000118 30 6 0.000000725 0.000000247 0.000000131 31 6 0.000001590 0.000000406 0.000000341 32 1 -0.000001674 0.000000146 -0.000000811 33 1 -0.000000078 0.000000373 -0.000000332 34 1 -0.000000514 -0.000000768 0.000000402 35 1 -0.000002014 -0.000001411 0.000000294 36 1 -0.000000475 0.000000086 -0.000000278 37 1 0.000001649 0.000000219 0.000000513 38 1 0.000001927 0.000000352 0.000000524 39 1 0.000002210 0.000000430 0.000000573 40 1 0.000000612 0.000000264 0.000000041 41 1 0.000000324 0.000000174 -0.000000003 42 1 -0.000000791 0.000000517 -0.000000739 43 1 -0.000000152 0.000000698 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002210 RMS 0.000000773 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 0.000000010 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= -3.46D-11 DEPred=-1.28D-12 R= 2.69D+01 Trust test= 2.69D+01 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.65549021D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 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-3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 -0.00000 0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 -0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 0.00000 0.00000 -0.04026 D68 3.03535 0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 -0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08478 0.00000 0.00000 -0.00000 -0.00000 0.08477 D72 -3.11467 -0.00000 0.00000 -0.00000 -0.00000 -3.11468 D73 -3.06895 0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 0.00000 0.00000 -0.00000 -0.00000 0.01479 D75 0.00538 0.00000 0.00000 0.00000 0.00000 0.00538 D76 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 -0.00000 0.00000 0.00000 0.00000 -3.12866 D78 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D79 -3.08503 0.00000 0.00000 0.00002 0.00002 -3.08502 D80 0.05688 0.00000 0.00000 0.00002 0.00002 0.05689 D81 0.06754 0.00000 0.00000 0.00002 0.00002 0.06756 D82 -3.07374 0.00000 0.00000 0.00002 0.00002 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.039850D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197579 5.351219 7.723074 2 9 0 -0.351438 7.412394 1.488945 3 9 0 2.969389 10.153668 4.811160 4 8 0 2.744496 5.923782 5.048024 5 1 0 1.798209 5.735786 4.992919 6 7 0 5.145897 6.096524 1.610933 7 7 0 4.904099 8.155167 2.515776 8 7 0 4.750340 7.200303 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116454 9.160988 15.935333 11 6 0 5.139599 7.442889 1.429937 12 6 0 4.892683 5.982991 2.900741 13 6 0 4.428727 7.546254 4.818432 14 6 0 2.933028 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132475 16 6 0 1.200375 7.391785 3.247519 17 6 0 0.433764 8.101281 2.335449 18 6 0 0.406893 9.497976 2.325287 19 6 0 1.252957 10.178781 3.177278 20 6 0 2.057620 9.486814 4.038906 21 6 0 2.582347 7.838042 6.474528 22 6 0 2.215813 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061424 6.429076 12.131481 27 6 0 0.705803 6.899093 13.385340 28 6 0 0.549587 8.275698 13.592404 29 6 0 0.753408 9.173304 12.535712 30 6 0 1.108298 8.692876 11.286396 31 6 0 0.182261 8.764376 14.884823 32 1 0 5.319726 7.913512 0.472842 33 1 0 4.804467 5.067712 3.467806 34 1 0 1.182467 6.309115 3.206032 35 1 0 -0.322584 9.997910 1.688760 36 1 0 2.599807 8.915536 6.602659 37 1 0 1.593519 4.616948 9.948375 38 1 0 1.182691 5.360139 11.993181 39 1 0 0.549797 6.207025 14.205492 40 1 0 0.632146 10.238553 12.699465 41 1 0 1.267582 9.378796 10.462036 42 1 0 4.684205 8.594212 4.960704 43 1 0 5.018555 6.927906 5.499764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653944 5.607053 4.196446 4.772313 7 N 6.504100 5.406179 3.606368 4.006899 4.651472 8 N 5.303316 5.472745 3.704693 2.860170 3.635293 9 N 2.600210 7.603632 4.751535 4.200939 4.248524 10 N 9.343997 14.553725 11.586849 11.713156 11.624731 11 C 7.254939 5.491440 4.846731 4.597256 5.174353 12 C 5.560361 5.615797 4.974264 3.037933 3.743539 13 C 4.270029 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176008 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697904 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770325 6.631972 4.189152 2.863390 2.976874 23 C 1.686710 8.355102 6.609419 4.428839 4.357955 24 C 2.559289 8.494383 6.074201 4.894456 4.864183 25 C 3.990160 9.714688 7.077528 6.353435 6.299854 26 C 4.678320 10.780848 8.432083 7.298179 7.209894 27 C 6.056614 11.954307 9.446303 8.638191 8.542797 28 C 6.761471 12.167615 9.300132 9.129927 9.053251 29 C 6.313117 11.240665 8.095702 8.401743 8.354751 30 C 5.005045 9.988019 6.893929 7.018712 6.987719 31 C 8.185463 13.474504 10.544046 10.554461 10.470598 32 H 8.299338 5.783224 5.418799 5.614546 6.129817 33 H 4.998355 5.999733 5.571271 2.733757 3.436550 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119175 7.677192 5.200578 5.084314 38 H 4.389065 10.812229 8.817689 7.140878 7.037304 39 H 6.743096 12.805301 10.473008 9.421049 9.308712 40 H 7.148502 11.603033 8.227713 9.034590 9.001415 41 H 4.958647 9.327611 5.952224 6.590138 6.592748 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922621 6.719988 3.883142 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878072 17 C 5.171863 4.474295 4.550283 6.586845 13.652199 18 C 5.876932 4.697263 5.042642 6.827032 13.624272 19 C 5.854335 4.226516 4.602382 6.121900 12.871641 20 C 5.189082 3.492227 3.579963 5.031800 12.097840 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841305 4.853708 1.340050 8.896628 23 C 8.464713 7.974432 6.819444 2.304578 7.768995 24 C 8.872235 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331481 8.370361 2.436388 5.385378 26 C 11.290502 10.497967 9.456709 3.715767 4.829081 27 C 12.609330 11.719677 10.723706 4.856651 3.506385 28 C 13.016547 11.902436 11.022960 5.057337 2.591653 29 C 12.170099 10.893298 10.112867 4.213149 3.509164 30 C 10.800825 9.571886 8.762048 2.828604 4.830296 31 C 14.420515 13.253687 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588494 14.014621 34 H 4.277652 4.211283 3.686123 5.762602 13.109366 35 H 6.717972 5.603380 6.057388 7.740386 14.272623 36 H 6.272697 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872568 7.665644 3.341613 7.708175 38 H 11.137340 10.558516 9.431907 4.075382 5.628036 39 H 13.407433 12.625556 11.581721 5.820453 3.487425 40 H 12.668302 11.238220 10.563718 4.851493 3.491760 41 H 10.205716 8.824090 8.119709 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992082 43 H 3.978746 3.228537 2.077084 4.578323 11.842975 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769658 2.560710 1.565043 0.000000 16 C 4.338630 3.967127 3.593590 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837539 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064020 5.561361 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689055 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497060 10.004204 8.128192 7.292209 8.227064 27 C 12.762678 11.326784 9.363274 8.551487 9.422399 28 C 13.026411 11.765655 9.620935 8.834877 9.575752 29 C 12.065291 10.961038 8.701244 7.931404 8.566804 30 C 10.722111 9.590843 7.360336 6.558349 7.236955 31 C 14.399844 13.173550 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483175 3.737012 3.829955 2.795546 2.180507 35 H 6.035774 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552523 5.674572 6.790133 38 H 11.470707 9.839942 8.172691 7.338901 8.365202 39 H 13.631158 12.112319 10.244830 9.439310 10.353810 40 H 12.455326 11.501173 9.152768 8.425727 8.940021 41 H 10.015941 9.046880 6.723191 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970329 4.256547 2.987648 22 C 4.474623 5.641424 6.060495 5.462005 4.277783 23 C 6.407857 7.592262 8.189994 7.757748 6.643656 24 C 6.517467 7.594286 7.959662 7.360600 6.286519 25 C 7.820771 8.806681 9.051015 8.393181 7.398453 26 C 8.937052 9.957533 10.296018 9.709517 8.708154 27 C 10.161829 11.118424 11.365224 10.735933 9.791810 28 C 10.402954 11.258902 11.334118 10.610904 9.747322 29 C 9.468057 10.261421 10.221460 9.425540 8.602033 30 C 8.144007 8.995801 9.024501 8.245401 7.352392 31 C 11.762117 12.569397 12.582947 11.841180 11.030540 32 H 4.994005 5.232321 5.484342 5.383682 5.082659 33 H 4.294103 5.439469 6.345963 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263316 8.452352 9.129293 8.769135 7.671559 38 H 8.978558 10.067102 10.544749 10.047109 9.003635 39 H 11.041018 12.020799 12.328424 11.742691 10.788421 40 H 9.887681 10.583955 10.403016 9.542589 8.809221 41 H 7.483447 8.268537 8.183011 7.328566 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860510 10.016240 11.359708 33 H 4.653271 5.286627 6.634088 7.234620 8.680102 34 H 3.870445 4.582419 6.217930 6.558618 7.926473 35 H 6.000602 7.046100 9.119509 8.855526 9.882834 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112922 5.920509 7.114292 43 H 2.777341 3.505473 5.240657 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749544 13.964537 12.959597 11.630842 33 H 9.535353 10.886253 11.441270 10.746808 9.377304 34 H 8.927076 10.207527 10.589840 9.768858 8.424969 35 H 11.122162 12.143732 12.059164 10.931336 9.791075 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268320 5.306644 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320601 9.469721 9.576156 8.553786 7.267133 43 H 7.738694 8.987935 9.342324 8.528648 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975929 5.211653 3.837772 0.000000 35 H 13.263203 6.136679 7.332020 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818789 37 H 6.600100 10.702228 7.246458 6.963591 10.042283 38 H 4.577257 12.504119 9.267405 8.838244 11.399819 39 H 2.671444 14.637282 11.605954 11.018114 13.107267 40 H 2.674208 13.299230 11.374067 10.289247 11.054639 41 H 4.595268 10.878921 8.945069 7.879072 8.937690 42 H 10.898835 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495620 10.404716 8.888839 43 H 3.319246 6.071371 7.703000 9.812195 9.057409 41 42 43 41 H 0.000000 42 H 6.523307 0.000000 43 H 6.685865 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168472 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277694644 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000015 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1476. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3020 2924. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1711 222. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000858 0.000000127 0.000000273 2 9 -0.000001277 -0.000001450 0.000000634 3 9 -0.000001297 -0.000000023 -0.000000524 4 8 0.000000069 -0.000000026 0.000000059 5 1 0.000000070 -0.000000360 0.000000321 6 7 -0.000000878 0.000000238 -0.000000555 7 7 -0.000001251 0.000000282 -0.000000741 8 7 -0.000000725 0.000000339 -0.000000615 9 7 0.000000400 0.000000161 0.000000036 10 7 0.000001734 0.000000443 0.000000348 11 6 -0.000001280 0.000000208 -0.000000693 12 6 -0.000000466 0.000000334 -0.000000443 13 6 -0.000000527 0.000000431 -0.000000551 14 6 -0.000000355 0.000000011 -0.000000155 15 6 -0.000000838 -0.000000427 -0.000000022 16 6 -0.000000826 -0.000000746 0.000000272 17 6 -0.000001258 -0.000001074 0.000000370 18 6 -0.000001696 -0.000001120 0.000000198 19 6 -0.000001739 -0.000000758 -0.000000136 20 6 -0.000001259 -0.000000393 -0.000000195 21 6 -0.000000173 0.000000070 -0.000000163 22 6 0.000000325 0.000000077 0.000000082 23 6 0.000001256 0.000000176 0.000000351 24 6 0.000000907 0.000000198 0.000000237 25 6 0.000001102 0.000000267 0.000000247 26 6 0.000001629 0.000000329 0.000000411 27 6 0.000001790 0.000000396 0.000000451 28 6 0.000001430 0.000000341 0.000000303 29 6 0.000000897 0.000000274 0.000000164 30 6 0.000000748 0.000000213 0.000000107 31 6 0.000001598 0.000000411 0.000000353 32 1 -0.000001677 0.000000146 -0.000000818 33 1 -0.000000077 0.000000362 -0.000000326 34 1 -0.000000524 -0.000000764 0.000000402 35 1 -0.000002009 -0.000001417 0.000000314 36 1 -0.000000481 0.000000100 -0.000000271 37 1 0.000001646 0.000000204 0.000000515 38 1 0.000001919 0.000000337 0.000000520 39 1 0.000002205 0.000000431 0.000000570 40 1 0.000000614 0.000000268 0.000000042 41 1 0.000000328 0.000000178 -0.000000009 42 1 -0.000000776 0.000000523 -0.000000750 43 1 -0.000000138 0.000000681 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002205 RMS 0.000000773 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 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= 3.73D-11 DEPred=-1.04D-12 R=-3.59D+01 Trust test=-3.59D+01 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.00638304D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 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2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 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0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00000 -0.00000 0.09491 D46 -3.03436 0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00000 -0.00000 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00000 -0.00000 2.22541 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00000 -0.00000 -3.12866 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00001 -0.00001 -3.08503 D80 0.05689 -0.00000 0.00000 -0.00001 -0.00001 0.05688 D81 0.06756 -0.00000 0.00000 -0.00001 -0.00001 0.06754 D82 -3.07372 -0.00000 0.00000 -0.00001 -0.00001 -3.07373 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.486439D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197584 5.351219 7.723074 2 9 0 -0.351443 7.412389 1.488952 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744502 5.923782 5.048024 5 1 0 1.798216 5.735785 4.992919 6 7 0 5.145897 6.096525 1.610931 7 7 0 4.904096 8.155169 2.515772 8 7 0 4.750341 7.200305 3.458160 9 7 0 1.890980 7.721232 8.747829 10 7 0 -0.116460 9.160989 15.935329 11 6 0 5.139597 7.442890 1.429933 12 6 0 4.892686 5.982993 2.900739 13 6 0 4.428730 7.546258 4.818430 14 6 0 2.933032 7.315287 5.139482 15 6 0 2.023391 8.094936 4.132477 16 6 0 1.200374 7.391783 3.247523 17 6 0 0.433760 8.101278 2.335455 18 6 0 0.406886 9.497972 2.325294 19 6 0 1.252951 10.178779 3.177282 20 6 0 2.057618 9.486813 4.038907 21 6 0 2.582351 7.838042 6.474528 22 6 0 2.215817 7.116936 7.596726 23 6 0 1.756137 5.499255 9.344247 24 6 0 1.640006 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061410 6.429075 12.131477 27 6 0 0.705787 6.899093 13.385336 28 6 0 0.549585 8.275699 13.592402 29 6 0 0.753420 9.173305 12.535713 30 6 0 1.108311 8.692877 11.286398 31 6 0 0.182256 8.764377 14.884821 32 1 0 5.319720 7.913512 0.472837 33 1 0 4.804474 5.067714 3.467806 34 1 0 1.182468 6.309113 3.206036 35 1 0 -0.322594 9.997905 1.688769 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593524 4.616947 9.948375 38 1 0 1.182665 5.360137 11.993175 39 1 0 0.549769 6.207024 14.205485 40 1 0 0.632168 10.238555 12.699468 41 1 0 1.267606 9.378798 10.462040 42 1 0 4.684206 8.594216 4.960700 43 1 0 5.018560 6.927911 5.499762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043453 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653948 5.607054 4.196444 4.772311 7 N 6.504101 5.406180 3.606369 4.006898 4.651470 8 N 5.303318 5.472747 3.704693 2.860169 3.635292 9 N 2.600210 7.603627 4.751535 4.200939 4.248524 10 N 9.343998 14.553715 11.586848 11.713157 11.624730 11 C 7.254940 5.491442 4.846732 4.597255 5.174351 12 C 5.560362 5.615800 4.974265 3.037932 3.743538 13 C 4.270031 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018853 2.345450 3.633507 2.789473 2.479143 17 C 6.300820 1.344499 4.095220 4.176008 3.810435 18 C 7.038337 2.371536 3.629860 5.064834 4.817269 19 C 6.697902 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631969 4.189152 2.863390 2.976873 23 C 1.686710 8.355096 6.609419 4.428839 4.357955 24 C 2.559289 8.494376 6.074201 4.894456 4.864182 25 C 3.990160 9.714680 7.077527 6.353436 6.299853 26 C 4.678320 10.780834 8.432083 7.298180 7.209892 27 C 6.056614 11.954294 9.446304 8.638192 8.542794 28 C 6.761471 12.167606 9.300131 9.129927 9.053250 29 C 6.313117 11.240661 8.095700 8.401743 8.354752 30 C 5.005045 9.988016 6.893928 7.018712 6.987720 31 C 8.185463 13.474494 10.544045 10.554461 10.470597 32 H 8.299338 5.783226 5.418800 5.614544 6.129815 33 H 4.998355 5.999737 5.571271 2.733757 3.436550 34 H 4.727754 2.553131 4.533223 2.445680 1.975045 35 H 8.022208 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119168 7.677192 5.200578 5.084313 38 H 4.389066 10.812211 8.817690 7.140879 7.037300 39 H 6.743096 12.805284 10.473009 9.421049 9.308708 40 H 7.148502 11.603033 8.227711 9.034590 9.001417 41 H 4.958647 9.327614 5.952222 6.590138 6.592751 42 H 4.932649 6.229567 2.322682 3.301710 4.062094 43 H 3.922624 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565080 14.363223 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798542 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369096 15 C 4.483512 3.303910 2.948105 4.632350 12.042540 16 C 4.463550 3.851724 3.561361 5.553273 12.878066 17 C 5.171866 4.474296 4.550285 6.586841 13.652191 18 C 5.876936 4.697266 5.042644 6.827027 13.624262 19 C 5.854338 4.226518 4.602384 6.121896 12.871634 20 C 5.189084 3.492228 3.579965 5.031798 12.097836 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841306 4.853708 1.340050 8.896628 23 C 8.464713 7.974433 6.819446 2.304577 7.768995 24 C 8.872235 8.023580 7.007089 1.339337 6.856052 25 C 10.294593 9.331483 8.370363 2.436388 5.385378 26 C 11.290505 10.497972 9.456714 3.715767 4.829081 27 C 12.609333 11.719681 10.723710 4.856651 3.506385 28 C 13.016548 11.902437 11.022962 5.057337 2.591653 29 C 12.170098 10.893297 10.112867 4.213149 3.509164 30 C 10.800824 9.571885 8.762047 2.828603 4.830296 31 C 14.420517 13.253689 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762599 13.109361 35 H 6.717977 5.603383 6.057390 7.740380 14.272611 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872570 7.665646 3.341613 7.708177 38 H 11.137345 10.558523 9.431914 4.075382 5.628036 39 H 13.407438 12.625562 11.581727 5.820453 3.487425 40 H 12.668300 11.238218 10.563716 4.851492 3.491760 41 H 10.205713 8.824086 8.119705 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786080 11.992086 43 H 3.978746 3.228538 2.077084 4.578325 11.842979 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837183 4.968773 4.736348 3.837539 2.399219 18 C 5.236753 5.727881 5.118608 4.366369 2.801340 19 C 5.064023 5.561364 4.439494 3.856486 2.418341 20 C 4.525811 4.648634 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577740 2.567447 3.604793 23 C 8.823938 7.182669 5.640566 4.728964 5.828511 24 C 9.024814 7.610191 5.689057 4.789557 5.745716 25 C 10.388015 9.035296 7.007983 6.158270 7.019674 26 C 11.497063 10.004208 8.128198 7.292210 8.227059 27 C 12.762681 11.326788 9.363279 8.551487 9.422395 28 C 13.026413 11.765657 9.620937 8.834877 9.575749 29 C 12.065290 10.961037 8.701244 7.931404 8.566802 30 C 10.722110 9.590842 7.360335 6.558348 7.236954 31 C 14.399845 13.173551 10.993115 10.229284 10.929356 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483175 3.737015 3.829956 2.795546 2.180507 35 H 6.035779 6.692349 6.195194 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552526 5.674573 6.790131 38 H 11.470712 9.839948 8.172700 7.338903 8.365197 39 H 13.631163 12.112324 10.244837 9.439311 10.353805 40 H 12.455323 11.501170 9.152765 8.425726 8.940020 41 H 10.015938 9.046876 6.723187 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474620 5.641420 6.060492 5.462003 4.277782 23 C 6.407852 7.592257 8.189989 7.757744 6.643654 24 C 6.517463 7.594280 7.959656 7.360596 6.286517 25 C 7.820766 8.806675 9.051007 8.393175 7.398450 26 C 8.937044 9.957522 10.296007 9.709509 8.708150 27 C 10.161821 11.118413 11.365212 10.735925 9.791806 28 C 10.402949 11.258894 11.334109 10.610898 9.747318 29 C 9.468055 10.261417 10.221456 9.425536 8.602030 30 C 8.144006 8.995798 9.024498 8.245398 7.352390 31 C 11.762111 12.569389 12.582938 11.841173 11.030536 32 H 4.994006 5.232323 5.484345 5.383685 5.082661 33 H 4.294107 5.439473 6.345967 6.230626 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891404 2.682006 37 H 7.263312 8.452347 9.129287 8.769131 7.671557 38 H 8.978548 10.067088 10.544735 10.047099 9.003630 39 H 11.041008 12.020785 12.328410 11.742681 10.788416 40 H 9.887681 10.583954 10.403014 9.542587 8.809219 41 H 7.483448 8.268539 8.183012 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359710 33 H 4.653271 5.286627 6.634089 7.234621 8.680103 34 H 3.870445 4.582417 6.217926 6.558613 7.926468 35 H 6.000600 7.046096 9.119502 8.855519 9.882825 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746347 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698382 3.901785 6.112925 5.920513 7.114295 43 H 2.777341 3.505475 5.240661 5.412079 6.726022 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500425 13.749547 13.964539 12.959597 11.630841 33 H 9.535357 10.886256 11.441271 10.746807 9.377303 34 H 8.927068 10.207519 10.589835 9.768856 8.424968 35 H 11.122147 12.143718 12.059153 10.931330 9.791071 36 H 6.254357 7.325166 7.312271 6.219061 4.920524 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320608 9.469727 9.576159 8.553785 7.267132 43 H 7.738703 8.987943 9.342328 8.528647 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975924 5.211653 3.837775 0.000000 35 H 13.263192 6.136684 7.332024 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702229 7.246459 6.963586 10.042276 38 H 4.577257 12.504124 9.267412 8.838233 11.399801 39 H 2.671444 14.637286 11.605959 11.018104 13.107249 40 H 2.674208 13.299228 11.374064 10.289247 11.054636 41 H 4.595268 10.878918 8.945065 7.879074 8.937691 42 H 10.898838 4.583465 3.831372 4.534613 6.143608 43 H 10.716425 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109038 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088574 8.495631 10.404725 8.888836 43 H 3.319245 6.071375 7.703013 9.812206 9.057405 41 42 43 41 H 0.000000 42 H 6.523302 0.000000 43 H 6.685859 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278259664 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000011 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3207 1059. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3216 1003. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 4 cycles NFock= 4 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 0.000000900 0.000000093 0.000000254 2 9 -0.000001269 -0.000001442 0.000000648 3 9 -0.000001299 -0.000000028 -0.000000527 4 8 0.000000048 -0.000000082 0.000000073 5 1 0.000000102 -0.000000345 0.000000327 6 7 -0.000000822 0.000000240 -0.000000534 7 7 -0.000001245 0.000000278 -0.000000749 8 7 -0.000000731 0.000000361 -0.000000559 9 7 0.000000413 0.000000162 0.000000084 10 7 0.000001737 0.000000446 0.000000360 11 6 -0.000001311 0.000000212 -0.000000722 12 6 -0.000000514 0.000000313 -0.000000488 13 6 -0.000000483 0.000000419 -0.000000555 14 6 -0.000000341 -0.000000005 -0.000000182 15 6 -0.000000838 -0.000000338 -0.000000040 16 6 -0.000000854 -0.000000773 0.000000247 17 6 -0.000001286 -0.000001100 0.000000349 18 6 -0.000001676 -0.000001045 0.000000216 19 6 -0.000001679 -0.000000897 -0.000000084 20 6 -0.000001316 -0.000000321 -0.000000248 21 6 -0.000000179 0.000000087 -0.000000134 22 6 0.000000295 0.000000100 0.000000032 23 6 0.000001206 0.000000197 0.000000399 24 6 0.000000920 0.000000180 0.000000227 25 6 0.000001101 0.000000240 0.000000260 26 6 0.000001641 0.000000330 0.000000397 27 6 0.000001811 0.000000302 0.000000427 28 6 0.000001438 0.000000351 0.000000281 29 6 0.000000904 0.000000322 0.000000087 30 6 0.000000732 0.000000224 0.000000116 31 6 0.000001569 0.000000437 0.000000421 32 1 -0.000001674 0.000000145 -0.000000810 33 1 -0.000000079 0.000000370 -0.000000329 34 1 -0.000000515 -0.000000770 0.000000403 35 1 -0.000002007 -0.000001422 0.000000303 36 1 -0.000000477 0.000000107 -0.000000273 37 1 0.000001648 0.000000211 0.000000515 38 1 0.000001929 0.000000350 0.000000527 39 1 0.000002211 0.000000429 0.000000586 40 1 0.000000606 0.000000274 0.000000048 41 1 0.000000320 0.000000177 -0.000000003 42 1 -0.000000789 0.000000522 -0.000000738 43 1 -0.000000146 0.000000690 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002211 RMS 0.000000774 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 0.000000017 Search for a local minimum. Step number 132 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 Trust test= 0.00D+00 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.60449556D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 -0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 -0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23554 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 -0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 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1.02222 D45 0.09491 0.00000 0.00000 0.00000 0.00000 0.09492 D46 -3.03436 0.00000 0.00000 0.00000 0.00000 -3.03436 D47 -1.95968 0.00000 0.00000 0.00000 0.00000 -1.95968 D48 1.19423 0.00000 0.00000 0.00000 0.00000 1.19423 D49 2.22541 0.00000 0.00000 0.00000 0.00000 2.22541 D50 -0.90387 0.00000 0.00000 0.00000 0.00000 -0.90386 D51 -3.10682 0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 -0.00000 -0.00000 -0.02302 D54 3.05273 -0.00000 0.00000 -0.00000 -0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 -0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 -0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 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0.00002 0.06757 D82 -3.07373 0.00000 0.00000 0.00002 0.00002 -3.07371 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.133113D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197574 5.351219 7.723073 2 9 0 -0.351435 7.412400 1.488938 3 9 0 2.969391 10.153668 4.811160 4 8 0 2.744490 5.923782 5.048023 5 1 0 1.798203 5.735788 4.992918 6 7 0 5.145896 6.096521 1.610935 7 7 0 4.904101 8.155164 2.515779 8 7 0 4.750338 7.200300 3.458165 9 7 0 1.890975 7.721232 8.747830 10 7 0 -0.116451 9.160987 15.935335 11 6 0 5.139602 7.442886 1.429939 12 6 0 4.892680 5.982987 2.900742 13 6 0 4.428725 7.546252 4.818434 14 6 0 2.933025 7.315287 5.139482 15 6 0 2.023391 8.094939 4.132473 16 6 0 1.200376 7.391789 3.247516 17 6 0 0.433767 8.101286 2.335444 18 6 0 0.406898 9.497980 2.325283 19 6 0 1.252962 10.178784 3.177276 20 6 0 2.057622 9.486816 4.038905 21 6 0 2.582343 7.838042 6.474528 22 6 0 2.215809 7.116936 7.596725 23 6 0 1.756130 5.499255 9.344247 24 6 0 1.640003 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067668 26 6 0 1.061439 6.429077 12.131485 27 6 0 0.705819 6.899094 13.385345 28 6 0 0.549589 8.275697 13.592405 29 6 0 0.753396 9.173302 12.535710 30 6 0 1.108284 8.692875 11.286394 31 6 0 0.182263 8.764375 14.884825 32 1 0 5.319730 7.913509 0.472845 33 1 0 4.804462 5.067709 3.467807 34 1 0 1.182466 6.309118 3.206028 35 1 0 -0.322576 9.997916 1.688754 36 1 0 2.599804 8.915537 6.602659 37 1 0 1.593515 4.616948 9.948375 38 1 0 1.182717 5.360141 11.993188 39 1 0 0.549824 6.207026 14.205500 40 1 0 0.632123 10.238551 12.699460 41 1 0 1.267557 9.378794 10.462031 42 1 0 4.684204 8.594209 4.960706 43 1 0 5.018551 6.927902 5.499767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043461 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785882 4.439577 4.574098 0.966353 0.000000 6 N 6.826881 5.653942 5.607054 4.196446 4.772314 7 N 6.504099 5.406177 3.606369 4.006899 4.651473 8 N 5.303315 5.472744 3.704694 2.860170 3.635294 9 N 2.600210 7.603636 4.751535 4.200939 4.248524 10 N 9.343997 14.553733 11.586850 11.713157 11.624731 11 C 7.254938 5.491438 4.846732 4.597256 5.174354 12 C 5.560360 5.615795 4.974265 3.037933 3.743540 13 C 4.270027 5.826953 2.988030 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522250 3.618553 2.365142 2.464171 2.521243 16 C 5.018859 2.345450 3.633507 2.789473 2.479146 17 C 6.300827 1.344499 4.095220 4.176008 3.810437 18 C 7.038344 2.371536 3.629860 5.064834 4.817271 19 C 6.697906 3.616276 2.369882 4.881536 4.830534 20 C 5.540383 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800373 2.877276 2.392822 2.688776 22 C 1.770326 6.631975 4.189152 2.863390 2.976873 23 C 1.686710 8.355108 6.609420 4.428839 4.357956 24 C 2.559289 8.494388 6.074201 4.894456 4.864183 25 C 3.990160 9.714694 7.077528 6.353435 6.299854 26 C 4.678320 10.780860 8.432083 7.298179 7.209897 27 C 6.056614 11.954320 9.446304 8.638191 8.542799 28 C 6.761471 12.167622 9.300133 9.129927 9.053251 29 C 6.313117 11.240666 8.095703 8.401743 8.354749 30 C 5.005044 9.988019 6.893931 7.018712 6.987717 31 C 8.185463 13.474511 10.544047 10.554461 10.470598 32 H 8.299337 5.783223 5.418800 5.614546 6.129819 33 H 4.998352 5.999731 5.571271 2.733757 3.436551 34 H 4.727759 2.553131 4.533223 2.445680 1.975048 35 H 8.022216 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092567 2.208853 3.374674 3.653030 37 H 2.419920 9.119181 7.677192 5.200578 5.084315 38 H 4.389065 10.812245 8.817688 7.140878 7.037309 39 H 6.743096 12.805316 10.473008 9.421049 9.308715 40 H 7.148502 11.603030 8.227715 9.034590 9.001412 41 H 4.958647 9.327606 5.952226 6.590138 6.592744 42 H 4.932644 6.229566 2.322684 3.301710 4.062094 43 H 3.922618 6.719987 3.883143 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010584 6.935826 6.035552 0.000000 10 N 15.565078 14.363220 13.535498 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798541 14.321022 13 C 3.592228 2.428781 1.439948 4.680913 12.118229 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483510 3.303910 2.948104 4.632355 12.042547 16 C 4.463546 3.851722 3.561359 5.553280 12.878076 17 C 5.171861 4.474294 4.550282 6.586849 13.652206 18 C 5.876931 4.697262 5.042641 6.827036 13.624279 19 C 5.854334 4.226515 4.602381 6.121903 12.871646 20 C 5.189082 3.492227 3.579963 5.031802 12.097843 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853707 1.340050 8.896628 23 C 8.464711 7.974431 6.819443 2.304578 7.768995 24 C 8.872233 8.023577 7.007086 1.339337 6.856052 25 C 10.294591 9.331480 8.370360 2.436388 5.385378 26 C 11.290498 10.497964 9.456704 3.715767 4.829082 27 C 12.609327 11.719674 10.723702 4.856650 3.506385 28 C 13.016546 11.902435 11.022958 5.057337 2.591653 29 C 12.170100 10.893299 10.112869 4.213149 3.509165 30 C 10.800827 9.571888 8.762050 2.828604 4.830296 31 C 14.420514 13.253686 12.404927 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588492 14.014619 34 H 4.277650 4.211282 3.686121 5.762605 13.109370 35 H 6.717970 5.603379 6.057387 7.740391 14.272631 36 H 6.272698 4.752951 4.177880 2.555496 9.723020 37 H 9.182671 8.872567 7.665643 3.341613 7.708175 38 H 11.137334 10.558510 9.431899 4.075381 5.628036 39 H 13.407428 12.625551 11.581715 5.820453 3.487425 40 H 12.668305 11.238223 10.563722 4.851493 3.491760 41 H 10.205720 8.824094 8.119713 2.464680 5.649777 42 H 4.203875 2.493749 2.050607 4.786076 11.992081 43 H 3.978746 3.228537 2.077084 4.578320 11.842972 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769658 2.560709 1.565043 0.000000 16 C 4.338629 3.967126 3.593589 2.566605 1.398186 17 C 4.837180 4.968768 4.736347 3.837539 2.399219 18 C 5.236748 5.727876 5.118607 4.366369 2.801340 19 C 5.064019 5.561360 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523018 3.577738 2.567447 3.604796 23 C 8.823936 7.182666 5.640562 4.728964 5.828515 24 C 9.024812 7.610188 5.689053 4.789557 5.745720 25 C 10.388013 9.035294 7.007978 6.158270 7.019679 26 C 11.497057 10.004200 8.128186 7.292209 8.227068 27 C 12.762675 11.326780 9.363269 8.551486 9.422403 28 C 13.026410 11.765654 9.620933 8.834878 9.575755 29 C 12.065292 10.961039 8.701246 7.931405 8.566805 30 C 10.722112 9.590844 7.360338 6.558350 7.236956 31 C 14.399843 13.173548 10.993111 10.229284 10.929363 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483173 3.737011 3.829954 2.795545 2.180507 35 H 6.035773 6.692344 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665981 37 H 9.650099 7.900613 6.552521 5.674573 6.790135 38 H 11.470701 9.839935 8.172682 7.338900 8.365207 39 H 13.631154 12.112313 10.244823 9.439310 10.353815 40 H 12.455329 11.501176 9.152772 8.425728 8.940021 41 H 10.015944 9.046883 6.723197 5.946543 6.502528 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788376 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670940 4.970330 4.256548 2.987649 22 C 4.474625 5.641426 6.060497 5.462007 4.277784 23 C 6.407860 7.592267 8.189999 7.757751 6.643658 24 C 6.517471 7.594291 7.959667 7.360604 6.286521 25 C 7.820775 8.806687 9.051020 8.393185 7.398456 26 C 8.937059 9.957543 10.296028 9.709524 8.708158 27 C 10.161836 11.118434 11.365234 10.735940 9.791814 28 C 10.402959 11.258908 11.334124 10.610909 9.747325 29 C 9.468058 10.261422 10.221462 9.425542 8.602034 30 C 8.144008 8.995801 9.024502 8.245402 7.352393 31 C 11.762122 12.569403 12.582954 11.841185 11.030543 32 H 4.994004 5.232320 5.484341 5.383681 5.082660 33 H 4.294102 5.439468 6.345962 6.230622 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263320 8.452357 9.129297 8.769139 7.671561 38 H 8.978568 10.067115 10.544761 10.047117 9.003640 39 H 11.041028 12.020811 12.328437 11.742700 10.788426 40 H 9.887680 10.583953 10.403015 9.542590 8.809221 41 H 7.483444 8.268533 8.183007 7.328564 6.472435 42 H 4.064221 5.020078 5.104665 4.179106 2.923251 43 H 4.457161 5.692978 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729669 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216438 4.264430 2.793727 29 C 6.470386 5.546248 4.968856 3.756113 2.421038 30 C 5.104669 4.162193 3.793527 2.477668 1.401523 31 C 8.794975 7.743757 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860509 10.016239 11.359708 33 H 4.653271 5.286626 6.634086 7.234618 8.680100 34 H 3.870446 4.582421 6.217933 6.558621 7.926477 35 H 6.000603 7.046103 9.119514 8.855532 9.882840 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209232 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950941 6.187928 5.914539 4.624443 3.405366 41 H 4.472444 3.771626 4.066813 2.666870 2.148453 42 H 2.698381 3.901782 6.112919 5.920507 7.114290 43 H 2.777341 3.505471 5.240653 5.412072 6.726015 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500419 13.749541 13.964537 12.959599 11.630844 33 H 9.535348 10.886248 11.441268 10.746808 9.377305 34 H 8.927084 10.207534 10.589844 9.768859 8.424969 35 H 11.122174 12.143745 12.059172 10.931338 9.791077 36 H 6.254356 7.325165 7.312272 6.219064 4.920526 37 H 2.886674 4.220066 5.268319 5.306643 4.317282 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320595 9.469715 9.576154 8.553788 7.267136 43 H 7.738686 8.987927 9.342321 8.528649 7.203497 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859952 4.163398 0.000000 34 H 11.975934 5.211652 3.837770 0.000000 35 H 13.263211 6.136677 7.332019 4.263156 0.000000 36 H 8.629115 6.780611 5.430800 4.509918 5.818790 37 H 6.600100 10.702227 7.246456 6.963594 10.042289 38 H 4.577257 12.504114 9.267398 8.838254 11.399834 39 H 2.671444 14.637278 11.605948 11.018123 13.107282 40 H 2.674208 13.299234 11.374069 10.289245 11.054637 41 H 4.595268 10.878925 8.945072 7.879069 8.937685 42 H 10.898833 4.583464 3.831372 4.534611 6.143607 43 H 10.716418 5.131479 2.763153 4.512170 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611110 2.214125 0.000000 39 H 8.327162 4.662698 2.451957 0.000000 40 H 6.541645 6.332074 4.959925 4.304430 0.000000 41 H 4.109043 4.800549 4.301304 4.958711 2.479728 42 H 2.672823 7.088569 8.495611 10.404708 8.888844 43 H 3.319247 6.071367 7.702987 9.812185 9.057413 41 42 43 41 H 0.000000 42 H 6.523314 0.000000 43 H 6.685872 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168474 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5276871699 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000022 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2294 1542. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 3.80D-15 for 2834 2589. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000845 0.000000148 0.000000300 2 9 -0.000001283 -0.000001458 0.000000624 3 9 -0.000001277 -0.000000006 -0.000000504 4 8 0.000000068 -0.000000004 0.000000059 5 1 0.000000069 -0.000000365 0.000000319 6 7 -0.000000889 0.000000236 -0.000000575 7 7 -0.000001250 0.000000274 -0.000000724 8 7 -0.000000729 0.000000337 -0.000000631 9 7 0.000000401 0.000000141 0.000000023 10 7 0.000001734 0.000000440 0.000000342 11 6 -0.000001272 0.000000202 -0.000000694 12 6 -0.000000455 0.000000352 -0.000000417 13 6 -0.000000530 0.000000431 -0.000000541 14 6 -0.000000368 0.000000005 -0.000000146 15 6 -0.000000827 -0.000000478 -0.000000008 16 6 -0.000000818 -0.000000730 0.000000271 17 6 -0.000001249 -0.000001087 0.000000389 18 6 -0.000001727 -0.000001190 0.000000160 19 6 -0.000001742 -0.000000604 -0.000000139 20 6 -0.000001245 -0.000000467 -0.000000177 21 6 -0.000000181 0.000000065 -0.000000139 22 6 0.000000335 0.000000080 0.000000076 23 6 0.000001271 0.000000170 0.000000322 24 6 0.000000908 0.000000213 0.000000217 25 6 0.000001103 0.000000270 0.000000246 26 6 0.000001626 0.000000330 0.000000422 27 6 0.000001783 0.000000438 0.000000459 28 6 0.000001429 0.000000334 0.000000302 29 6 0.000000890 0.000000253 0.000000198 30 6 0.000000747 0.000000218 0.000000112 31 6 0.000001611 0.000000398 0.000000316 32 1 -0.000001678 0.000000147 -0.000000823 33 1 -0.000000077 0.000000362 -0.000000328 34 1 -0.000000527 -0.000000759 0.000000402 35 1 -0.000002018 -0.000001407 0.000000310 36 1 -0.000000481 0.000000086 -0.000000272 37 1 0.000001647 0.000000210 0.000000511 38 1 0.000001914 0.000000335 0.000000518 39 1 0.000002204 0.000000434 0.000000561 40 1 0.000000619 0.000000261 0.000000040 41 1 0.000000332 0.000000178 -0.000000008 42 1 -0.000000774 0.000000519 -0.000000754 43 1 -0.000000139 0.000000685 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000018 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= -8.64D-12 DEPred=-2.13D-12 R= 4.05D+00 Trust test= 4.05D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.94262881D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 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0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 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0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.092569D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197584 5.351219 7.723074 2 9 0 -0.351443 7.412390 1.488953 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744502 5.923782 5.048024 5 1 0 1.798216 5.735785 4.992919 6 7 0 5.145897 6.096524 1.610932 7 7 0 4.904097 8.155168 2.515772 8 7 0 4.750341 7.200305 3.458160 9 7 0 1.890980 7.721232 8.747829 10 7 0 -0.116461 9.160989 15.935329 11 6 0 5.139597 7.442889 1.429933 12 6 0 4.892686 5.982992 2.900740 13 6 0 4.428730 7.546258 4.818430 14 6 0 2.933032 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132477 16 6 0 1.200375 7.391783 3.247523 17 6 0 0.433760 8.101278 2.335455 18 6 0 0.406886 9.497972 2.325294 19 6 0 1.252951 10.178780 3.177283 20 6 0 2.057618 9.486814 4.038908 21 6 0 2.582351 7.838043 6.474528 22 6 0 2.215817 7.116936 7.596725 23 6 0 1.756137 5.499255 9.344247 24 6 0 1.640006 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061410 6.429075 12.131477 27 6 0 0.705788 6.899093 13.385336 28 6 0 0.549584 8.275699 13.592402 29 6 0 0.753419 9.173305 12.535713 30 6 0 1.108310 8.692877 11.286398 31 6 0 0.182256 8.764377 14.884820 32 1 0 5.319720 7.913511 0.472837 33 1 0 4.804474 5.067714 3.467807 34 1 0 1.182468 6.309113 3.206036 35 1 0 -0.322594 9.997905 1.688769 36 1 0 2.599811 8.915537 6.602660 37 1 0 1.593523 4.616947 9.948375 38 1 0 1.182667 5.360138 11.993175 39 1 0 0.549771 6.207024 14.205485 40 1 0 0.632166 10.238555 12.699468 41 1 0 1.267605 9.378798 10.462040 42 1 0 4.684206 8.594216 4.960700 43 1 0 5.018560 6.927911 5.499762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043453 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653948 5.607055 4.196444 4.772310 7 N 6.504101 5.406179 3.606370 4.006898 4.651469 8 N 5.303317 5.472747 3.704694 2.860169 3.635292 9 N 2.600210 7.603627 4.751535 4.200939 4.248524 10 N 9.343998 14.553715 11.586847 11.713157 11.624730 11 C 7.254939 5.491442 4.846733 4.597254 5.174350 12 C 5.560361 5.615801 4.974266 3.037932 3.743538 13 C 4.270031 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018853 2.345450 3.633507 2.789473 2.479143 17 C 6.300820 1.344499 4.095220 4.176008 3.810434 18 C 7.038337 2.371536 3.629860 5.064834 4.817268 19 C 6.697902 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631969 4.189152 2.863390 2.976873 23 C 1.686710 8.355096 6.609419 4.428839 4.357954 24 C 2.559288 8.494376 6.074201 4.894456 4.864182 25 C 3.990160 9.714680 7.077527 6.353435 6.299853 26 C 4.678320 10.780834 8.432083 7.298180 7.209892 27 C 6.056614 11.954294 9.446303 8.638191 8.542794 28 C 6.761471 12.167606 9.300131 9.129927 9.053250 29 C 6.313117 11.240661 8.095700 8.401743 8.354752 30 C 5.005045 9.988016 6.893928 7.018712 6.987720 31 C 8.185463 13.474494 10.544045 10.554461 10.470597 32 H 8.299337 5.783226 5.418801 5.614544 6.129814 33 H 4.998355 5.999737 5.571272 2.733756 3.436550 34 H 4.727754 2.553131 4.533223 2.445680 1.975045 35 H 8.022208 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119168 7.677192 5.200578 5.084313 38 H 4.389066 10.812211 8.817690 7.140879 7.037300 39 H 6.743096 12.805284 10.473008 9.421049 9.308708 40 H 7.148502 11.603032 8.227711 9.034590 9.001417 41 H 4.958647 9.327613 5.952221 6.590138 6.592751 42 H 4.932649 6.229567 2.322682 3.301710 4.062094 43 H 3.922624 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565080 14.363224 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798542 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777676 11.369096 15 C 4.483512 3.303910 2.948105 4.632350 12.042540 16 C 4.463550 3.851723 3.561361 5.553273 12.878065 17 C 5.171867 4.474296 4.550285 6.586840 13.652190 18 C 5.876937 4.697266 5.042645 6.827027 13.624262 19 C 5.854339 4.226519 4.602384 6.121896 12.871633 20 C 5.189085 3.492229 3.579965 5.031798 12.097835 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742131 5.841306 4.853708 1.340050 8.896628 23 C 8.464713 7.974433 6.819446 2.304577 7.768995 24 C 8.872235 8.023580 7.007089 1.339337 6.856053 25 C 10.294592 9.331484 8.370363 2.436388 5.385378 26 C 11.290505 10.497972 9.456714 3.715767 4.829081 27 C 12.609333 11.719681 10.723710 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893298 10.112867 4.213149 3.509165 30 C 10.800824 9.571886 8.762047 2.828603 4.830296 31 C 14.420516 13.253689 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277653 4.211283 3.686124 5.762599 13.109360 35 H 6.717978 5.603384 6.057391 7.740380 14.272610 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182672 8.872569 7.665646 3.341613 7.708177 38 H 11.137344 10.558523 9.431914 4.075382 5.628036 39 H 13.407437 12.625562 11.581727 5.820453 3.487425 40 H 12.668300 11.238218 10.563716 4.851492 3.491760 41 H 10.205713 8.824087 8.119705 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786080 11.992086 43 H 3.978746 3.228538 2.077084 4.578325 11.842979 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517258 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968773 4.736348 3.837539 2.399219 18 C 5.236754 5.727882 5.118608 4.366369 2.801340 19 C 5.064024 5.561365 4.439494 3.856486 2.418341 20 C 4.525812 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577740 2.567447 3.604793 23 C 8.823937 7.182668 5.640566 4.728964 5.828510 24 C 9.024814 7.610191 5.689057 4.789557 5.745715 25 C 10.388015 9.035296 7.007983 6.158270 7.019674 26 C 11.497063 10.004208 8.128198 7.292210 8.227059 27 C 12.762681 11.326787 9.363279 8.551487 9.422395 28 C 13.026413 11.765656 9.620937 8.834877 9.575749 29 C 12.065291 10.961037 8.701244 7.931404 8.566801 30 C 10.722110 9.590841 7.360335 6.558348 7.236953 31 C 14.399846 13.173551 10.993115 10.229284 10.929356 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483175 3.737015 3.829955 2.795546 2.180507 35 H 6.035779 6.692350 6.195194 5.450042 3.885440 36 H 5.947799 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552526 5.674572 6.790130 38 H 11.470712 9.839948 8.172699 7.338903 8.365197 39 H 13.631163 12.112323 10.244837 9.439311 10.353805 40 H 12.455324 11.501170 9.152766 8.425726 8.940019 41 H 10.015938 9.046876 6.723187 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474620 5.641420 6.060491 5.462002 4.277781 23 C 6.407852 7.592257 8.189988 7.757744 6.643654 24 C 6.517463 7.594280 7.959655 7.360595 6.286516 25 C 7.820766 8.806674 9.051007 8.393175 7.398450 26 C 8.937044 9.957522 10.296006 9.709509 8.708149 27 C 10.161821 11.118413 11.365211 10.735924 9.791805 28 C 10.402949 11.258893 11.334109 10.610897 9.747318 29 C 9.468054 10.261417 10.221455 9.425536 8.602030 30 C 8.144005 8.995798 9.024497 8.245397 7.352389 31 C 11.762111 12.569388 12.582938 11.841172 11.030536 32 H 4.994005 5.232323 5.484346 5.383686 5.082662 33 H 4.294107 5.439473 6.345967 6.230627 5.234484 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891403 2.682006 37 H 7.263312 8.452346 9.129287 8.769131 7.671557 38 H 8.978548 10.067088 10.544735 10.047099 9.003630 39 H 11.041008 12.020785 12.328410 11.742681 10.788416 40 H 9.887680 10.583953 10.403013 9.542586 8.809218 41 H 7.483448 8.268538 8.183011 7.328565 6.472435 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359710 33 H 4.653270 5.286627 6.634089 7.234621 8.680102 34 H 3.870445 4.582417 6.217926 6.558613 7.926468 35 H 6.000600 7.046096 9.119502 8.855518 9.882824 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746347 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112925 5.920513 7.114296 43 H 2.777341 3.505475 5.240661 5.412079 6.726022 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500425 13.749547 13.964539 12.959597 11.630842 33 H 9.535356 10.886256 11.441271 10.746806 9.377303 34 H 8.927068 10.207519 10.589835 9.768856 8.424968 35 H 11.122147 12.143717 12.059152 10.931329 9.791070 36 H 6.254357 7.325166 7.312271 6.219061 4.920524 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320609 9.469728 9.576159 8.553786 7.267133 43 H 7.738703 8.987943 9.342328 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859954 4.163398 0.000000 34 H 11.975924 5.211652 3.837776 0.000000 35 H 13.263191 6.136685 7.332025 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702228 7.246458 6.963586 10.042276 38 H 4.577257 12.504124 9.267411 8.838233 11.399801 39 H 2.671444 14.637286 11.605958 11.018104 13.107249 40 H 2.674208 13.299229 11.374064 10.289247 11.054635 41 H 4.595268 10.878919 8.945065 7.879074 8.937690 42 H 10.898839 4.583465 3.831372 4.534612 6.143608 43 H 10.716425 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109038 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495631 10.404725 8.888836 43 H 3.319245 6.071375 7.703013 9.812206 9.057405 41 42 43 41 H 0.000000 42 H 6.523303 0.000000 43 H 6.685859 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278291468 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000021 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2988 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 895 532. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000907 0.000000092 0.000000277 2 9 -0.000001272 -0.000001447 0.000000643 3 9 -0.000001291 -0.000000014 -0.000000520 4 8 0.000000028 -0.000000105 0.000000079 5 1 0.000000121 -0.000000344 0.000000326 6 7 -0.000000798 0.000000233 -0.000000518 7 7 -0.000001250 0.000000271 -0.000000747 8 7 -0.000000721 0.000000361 -0.000000551 9 7 0.000000424 0.000000133 0.000000066 10 7 0.000001735 0.000000452 0.000000375 11 6 -0.000001325 0.000000228 -0.000000735 12 6 -0.000000540 0.000000306 -0.000000493 13 6 -0.000000466 0.000000411 -0.000000551 14 6 -0.000000343 0.000000027 -0.000000151 15 6 -0.000000831 -0.000000357 -0.000000041 16 6 -0.000000850 -0.000000759 0.000000253 17 6 -0.000001299 -0.000001132 0.000000345 18 6 -0.000001716 -0.000001112 0.000000180 19 6 -0.000001661 -0.000000722 -0.000000069 20 6 -0.000001302 -0.000000409 -0.000000235 21 6 -0.000000194 0.000000073 -0.000000106 22 6 0.000000291 0.000000134 0.000000007 23 6 0.000001198 0.000000194 0.000000378 24 6 0.000000930 0.000000196 0.000000208 25 6 0.000001100 0.000000233 0.000000262 26 6 0.000001635 0.000000318 0.000000423 27 6 0.000001805 0.000000342 0.000000436 28 6 0.000001427 0.000000370 0.000000320 29 6 0.000000900 0.000000293 0.000000118 30 6 0.000000725 0.000000254 0.000000132 31 6 0.000001593 0.000000399 0.000000323 32 1 -0.000001673 0.000000147 -0.000000810 33 1 -0.000000077 0.000000374 -0.000000333 34 1 -0.000000512 -0.000000769 0.000000401 35 1 -0.000002008 -0.000001410 0.000000298 36 1 -0.000000474 0.000000086 -0.000000278 37 1 0.000001649 0.000000218 0.000000515 38 1 0.000001928 0.000000352 0.000000523 39 1 0.000002210 0.000000430 0.000000571 40 1 0.000000613 0.000000264 0.000000039 41 1 0.000000326 0.000000174 -0.000000004 42 1 -0.000000792 0.000000517 -0.000000737 43 1 -0.000000151 0.000000699 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002210 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000010 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= 2.50D-11 DEPred=-2.09D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.54851525D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 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0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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=-7.580525D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197578 5.351219 7.723073 2 9 0 -0.351438 7.412396 1.488943 3 9 0 2.969389 10.153668 4.811160 4 8 0 2.744495 5.923782 5.048024 5 1 0 1.798208 5.735787 4.992918 6 7 0 5.145896 6.096523 1.610934 7 7 0 4.904099 8.155166 2.515777 8 7 0 4.750339 7.200302 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116454 9.160988 15.935333 11 6 0 5.139600 7.442888 1.429937 12 6 0 4.892683 5.982990 2.900741 13 6 0 4.428727 7.546254 4.818433 14 6 0 2.933027 7.315287 5.139482 15 6 0 2.023391 8.094938 4.132474 16 6 0 1.200375 7.391786 3.247519 17 6 0 0.433765 8.101282 2.335448 18 6 0 0.406894 9.497977 2.325287 19 6 0 1.252958 10.178782 3.177278 20 6 0 2.057620 9.486815 4.038906 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061427 6.429076 12.131482 27 6 0 0.705806 6.899093 13.385341 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753406 9.173303 12.535711 30 6 0 1.108295 8.692876 11.286396 31 6 0 0.182261 8.764375 14.884823 32 1 0 5.319726 7.913511 0.472842 33 1 0 4.804466 5.067711 3.467806 34 1 0 1.182467 6.309116 3.206031 35 1 0 -0.322583 9.997911 1.688759 36 1 0 2.599806 8.915537 6.602659 37 1 0 1.593518 4.616948 9.948375 38 1 0 1.182696 5.360139 11.993182 39 1 0 0.549802 6.207025 14.205494 40 1 0 0.632141 10.238553 12.699464 41 1 0 1.267577 9.378796 10.462035 42 1 0 4.684205 8.594212 4.960704 43 1 0 5.018554 6.927906 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653944 5.607054 4.196445 4.772313 7 N 6.504100 5.406178 3.606369 4.006899 4.651472 8 N 5.303316 5.472745 3.704693 2.860170 3.635293 9 N 2.600210 7.603633 4.751535 4.200939 4.248524 10 N 9.343997 14.553727 11.586849 11.713157 11.624731 11 C 7.254939 5.491439 4.846732 4.597256 5.174353 12 C 5.560361 5.615797 4.974265 3.037933 3.743539 13 C 4.270028 5.826953 2.988030 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176008 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770325 6.631973 4.189152 2.863390 2.976874 23 C 1.686710 8.355103 6.609419 4.428839 4.357956 24 C 2.559288 8.494384 6.074201 4.894456 4.864183 25 C 3.990160 9.714689 7.077527 6.353435 6.299854 26 C 4.678320 10.780850 8.432082 7.298179 7.209895 27 C 6.056614 11.954310 9.446303 8.638191 8.542797 28 C 6.761471 12.167617 9.300132 9.129927 9.053251 29 C 6.313117 11.240665 8.095702 8.401743 8.354751 30 C 5.005044 9.988019 6.893929 7.018712 6.987719 31 C 8.185463 13.474505 10.544046 10.554461 10.470598 32 H 8.299338 5.783224 5.418800 5.614546 6.129817 33 H 4.998354 5.999733 5.571271 2.733757 3.436550 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119176 7.677192 5.200578 5.084314 38 H 4.389065 10.812232 8.817688 7.140878 7.037305 39 H 6.743096 12.805304 10.473008 9.421049 9.308713 40 H 7.148502 11.603032 8.227713 9.034590 9.001414 41 H 4.958647 9.327610 5.952224 6.590138 6.592747 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922620 6.719988 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878072 17 C 5.171863 4.474295 4.550283 6.586846 13.652201 18 C 5.876932 4.697263 5.042642 6.827033 13.624273 19 C 5.854336 4.226516 4.602382 6.121900 12.871642 20 C 5.189082 3.492228 3.579964 5.031800 12.097840 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853707 1.340050 8.896628 23 C 8.464712 7.974432 6.819444 2.304578 7.768995 24 C 8.872234 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331481 8.370361 2.436388 5.385378 26 C 11.290501 10.497967 9.456708 3.715767 4.829081 27 C 12.609330 11.719677 10.723705 4.856651 3.506385 28 C 13.016547 11.902436 11.022959 5.057337 2.591653 29 C 12.170099 10.893298 10.112868 4.213149 3.509165 30 C 10.800826 9.571887 8.762048 2.828604 4.830296 31 C 14.420515 13.253687 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588493 14.014620 34 H 4.277652 4.211282 3.686122 5.762603 13.109367 35 H 6.717972 5.603381 6.057388 7.740387 14.272624 36 H 6.272698 4.752951 4.177880 2.555496 9.723020 37 H 9.182672 8.872568 7.665644 3.341613 7.708175 38 H 11.137338 10.558515 9.431905 4.075382 5.628036 39 H 13.407432 12.625555 11.581720 5.820453 3.487425 40 H 12.668303 11.238221 10.563719 4.851493 3.491760 41 H 10.205717 8.824091 8.119710 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992082 43 H 3.978746 3.228537 2.077084 4.578322 11.842974 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769659 2.560710 1.565043 0.000000 16 C 4.338629 3.967127 3.593589 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837539 2.399219 18 C 5.236750 5.727878 5.118607 4.366369 2.801340 19 C 5.064021 5.561362 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182667 5.640563 4.728964 5.828513 24 C 9.024813 7.610189 5.689054 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497059 10.004203 8.128191 7.292209 8.227065 27 C 12.762677 11.326783 9.363273 8.551487 9.422400 28 C 13.026411 11.765655 9.620934 8.834877 9.575753 29 C 12.065291 10.961038 8.701245 7.931405 8.566804 30 C 10.722111 9.590843 7.360336 6.558349 7.236955 31 C 14.399844 13.173549 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483174 3.737012 3.829955 2.795546 2.180507 35 H 6.035774 6.692346 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900614 6.552523 5.674573 6.790133 38 H 11.470705 9.839940 8.172689 7.338901 8.365203 39 H 13.631157 12.112317 10.244828 9.439310 10.353811 40 H 12.455326 11.501173 9.152769 8.425727 8.940021 41 H 10.015942 9.046880 6.723193 5.946542 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670940 4.970330 4.256547 2.987648 22 C 4.474623 5.641424 6.060495 5.462005 4.277783 23 C 6.407857 7.592263 8.189995 7.757748 6.643656 24 C 6.517468 7.594287 7.959662 7.360601 6.286519 25 C 7.820772 8.806682 9.051015 8.393181 7.398453 26 C 8.937053 9.957535 10.296020 9.709518 8.708155 27 C 10.161830 11.118426 11.365225 10.735934 9.791811 28 C 10.402955 11.258902 11.334119 10.610905 9.747322 29 C 9.468057 10.261421 10.221460 9.425540 8.602033 30 C 8.144007 8.995801 9.024501 8.245401 7.352392 31 C 11.762118 12.569398 12.582948 11.841181 11.030540 32 H 4.994004 5.232321 5.484342 5.383682 5.082660 33 H 4.294104 5.439469 6.345963 6.230624 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263317 8.452353 9.129293 8.769136 7.671560 38 H 8.978560 10.067104 10.544751 10.047110 9.003636 39 H 11.041020 12.020801 12.328427 11.742692 10.788422 40 H 9.887681 10.583955 10.403016 9.542589 8.809221 41 H 7.483446 8.268536 8.183009 7.328565 6.472435 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860510 10.016240 11.359708 33 H 4.653271 5.286627 6.634088 7.234620 8.680101 34 H 3.870446 4.582420 6.217931 6.558618 7.926474 35 H 6.000602 7.046100 9.119509 8.855527 9.882835 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950941 6.187927 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112921 5.920509 7.114292 43 H 2.777341 3.505473 5.240656 5.412074 6.726017 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749543 13.964537 12.959598 11.630843 33 H 9.535352 10.886251 11.441269 10.746808 9.377304 34 H 8.927078 10.207528 10.589841 9.768859 8.424969 35 H 11.122164 12.143734 12.059165 10.931335 9.791075 36 H 6.254356 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268319 5.306644 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320600 9.469720 9.576155 8.553786 7.267134 43 H 7.738692 8.987933 9.342324 8.528648 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975930 5.211652 3.837772 0.000000 35 H 13.263204 6.136679 7.332020 4.263156 0.000000 36 H 8.629115 6.780611 5.430800 4.509918 5.818789 37 H 6.600100 10.702228 7.246458 6.963591 10.042284 38 H 4.577257 12.504118 9.267404 8.838246 11.399821 39 H 2.671444 14.637281 11.605952 11.018116 13.107270 40 H 2.674208 13.299231 11.374067 10.289247 11.054638 41 H 4.595268 10.878922 8.945069 7.879071 8.937688 42 H 10.898835 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541644 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495619 10.404714 8.888840 43 H 3.319246 6.071370 7.702997 9.812193 9.057409 41 42 43 41 H 0.000000 42 H 6.523308 0.000000 43 H 6.685867 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168472 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277513814 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1773. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1711 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3104 512. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 4 cycles NFock= 4 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 0.000000855 0.000000133 0.000000293 2 9 -0.000001279 -0.000001455 0.000000630 3 9 -0.000001296 -0.000000018 -0.000000522 4 8 0.000000051 -0.000000038 0.000000058 5 1 0.000000084 -0.000000359 0.000000319 6 7 -0.000000877 0.000000245 -0.000000544 7 7 -0.000001248 0.000000295 -0.000000749 8 7 -0.000000730 0.000000337 -0.000000600 9 7 0.000000407 0.000000131 0.000000011 10 7 0.000001728 0.000000450 0.000000367 11 6 -0.000001283 0.000000195 -0.000000696 12 6 -0.000000462 0.000000322 -0.000000465 13 6 -0.000000523 0.000000433 -0.000000538 14 6 -0.000000364 0.000000023 -0.000000109 15 6 -0.000000819 -0.000000446 -0.000000011 16 6 -0.000000823 -0.000000745 0.000000273 17 6 -0.000001277 -0.000001112 0.000000361 18 6 -0.000001732 -0.000001184 0.000000159 19 6 -0.000001721 -0.000000582 -0.000000119 20 6 -0.000001230 -0.000000462 -0.000000170 21 6 -0.000000187 0.000000055 -0.000000133 22 6 0.000000334 0.000000112 0.000000062 23 6 0.000001260 0.000000173 0.000000329 24 6 0.000000913 0.000000215 0.000000219 25 6 0.000001102 0.000000264 0.000000249 26 6 0.000001622 0.000000322 0.000000432 27 6 0.000001780 0.000000457 0.000000462 28 6 0.000001418 0.000000360 0.000000345 29 6 0.000000889 0.000000235 0.000000212 30 6 0.000000743 0.000000236 0.000000124 31 6 0.000001633 0.000000363 0.000000229 32 1 -0.000001679 0.000000147 -0.000000815 33 1 -0.000000077 0.000000366 -0.000000326 34 1 -0.000000523 -0.000000765 0.000000402 35 1 -0.000002017 -0.000001405 0.000000306 36 1 -0.000000480 0.000000079 -0.000000276 37 1 0.000001647 0.000000211 0.000000513 38 1 0.000001915 0.000000337 0.000000516 39 1 0.000002203 0.000000432 0.000000552 40 1 0.000000623 0.000000256 0.000000033 41 1 0.000000334 0.000000175 -0.000000009 42 1 -0.000000775 0.000000520 -0.000000753 43 1 -0.000000142 0.000000687 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002203 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000020 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 Trust test= 0.00D+00 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-4.84920736D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09584 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 -0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 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D81 0.06756 -0.00000 0.00000 -0.00003 -0.00003 0.06753 D82 -3.07372 -0.00000 0.00000 -0.00003 -0.00003 -3.07375 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.945659D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197589 5.351219 7.723075 2 9 0 -0.351448 7.412383 1.488960 3 9 0 2.969386 10.153668 4.811158 4 8 0 2.744509 5.923782 5.048025 5 1 0 1.798223 5.735783 4.992920 6 7 0 5.145898 6.096528 1.610929 7 7 0 4.904094 8.155172 2.515769 8 7 0 4.750343 7.200308 3.458158 9 7 0 1.890983 7.721232 8.747829 10 7 0 -0.116465 9.160991 15.935327 11 6 0 5.139594 7.442893 1.429930 12 6 0 4.892690 5.982996 2.900738 13 6 0 4.428733 7.546261 4.818428 14 6 0 2.933036 7.315287 5.139483 15 6 0 2.023392 8.094934 4.132478 16 6 0 1.200374 7.391779 3.247527 17 6 0 0.433756 8.101272 2.335461 18 6 0 0.406879 9.497967 2.325299 19 6 0 1.252945 10.178776 3.177286 20 6 0 2.057615 9.486811 4.038909 21 6 0 2.582355 7.838042 6.474529 22 6 0 2.215821 7.116936 7.596726 23 6 0 1.756141 5.499255 9.344247 24 6 0 1.640008 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067665 26 6 0 1.061393 6.429075 12.131472 27 6 0 0.705769 6.899093 13.385330 28 6 0 0.549582 8.275700 13.592400 29 6 0 0.753434 9.173307 12.535715 30 6 0 1.108326 8.692878 11.286401 31 6 0 0.182253 8.764378 14.884818 32 1 0 5.319714 7.913515 0.472833 33 1 0 4.804480 5.067717 3.467805 34 1 0 1.182469 6.309109 3.206040 35 1 0 -0.322603 9.997898 1.688776 36 1 0 2.599814 8.915537 6.602660 37 1 0 1.593528 4.616947 9.948375 38 1 0 1.182635 5.360136 11.993167 39 1 0 0.549738 6.207023 14.205476 40 1 0 0.632194 10.238558 12.699473 41 1 0 1.267634 9.378800 10.462046 42 1 0 4.684207 8.594220 4.960697 43 1 0 5.018565 6.927916 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043449 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439573 4.574098 0.966353 0.000000 6 N 6.826883 5.653951 5.607054 4.196444 4.772309 7 N 6.504102 5.406181 3.606368 4.006897 4.651468 8 N 5.303319 5.472749 3.704693 2.860169 3.635291 9 N 2.600210 7.603622 4.751534 4.200939 4.248524 10 N 9.343998 14.553706 11.586846 11.713156 11.624730 11 C 7.254940 5.491444 4.846732 4.597254 5.174349 12 C 5.560363 5.615803 4.974265 3.037932 3.743537 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522245 3.618553 2.365142 2.464171 2.521241 16 C 5.018849 2.345450 3.633507 2.789473 2.479142 17 C 6.300816 1.344499 4.095220 4.176008 3.810433 18 C 7.038333 2.371536 3.629859 5.064834 4.817267 19 C 6.697899 3.616276 2.369882 4.881537 4.830533 20 C 5.540378 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800369 2.877276 2.392822 2.688777 22 C 1.770325 6.631965 4.189151 2.863390 2.976874 23 C 1.686710 8.355089 6.609419 4.428839 4.357954 24 C 2.559288 8.494370 6.074200 4.894456 4.864182 25 C 3.990160 9.714673 7.077527 6.353435 6.299853 26 C 4.678321 10.780820 8.432083 7.298179 7.209889 27 C 6.056614 11.954279 9.446303 8.638191 8.542792 28 C 6.761471 12.167597 9.300130 9.129927 9.053250 29 C 6.313117 11.240659 8.095698 8.401744 8.354754 30 C 5.005045 9.988015 6.893926 7.018712 6.987723 31 C 8.185463 13.474485 10.544044 10.554461 10.470597 32 H 8.299339 5.783228 5.418800 5.614543 6.129813 33 H 4.998357 5.999740 5.571271 2.733756 3.436549 34 H 4.727751 2.553131 4.533223 2.445681 1.975043 35 H 8.022204 2.593386 4.539904 6.106566 5.794903 36 H 3.757855 6.092565 2.208853 3.374674 3.653033 37 H 2.419919 9.119161 7.677191 5.200578 5.084312 38 H 4.389066 10.812192 8.817691 7.140878 7.037295 39 H 6.743096 12.805265 10.473009 9.421049 9.308704 40 H 7.148502 11.603035 8.227708 9.034590 9.001420 41 H 4.958648 9.327620 5.952219 6.590139 6.592756 42 H 4.932651 6.229568 2.322682 3.301710 4.062094 43 H 3.922628 6.719990 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363224 13.535503 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321026 13 C 3.592228 2.428781 1.439948 4.680917 12.118235 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483513 3.303910 2.948106 4.632348 12.042537 16 C 4.463551 3.851724 3.561363 5.553269 12.878060 17 C 5.171868 4.474297 4.550286 6.586836 13.652183 18 C 5.876938 4.697267 5.042646 6.827023 13.624254 19 C 5.854340 4.226520 4.602385 6.121893 12.871627 20 C 5.189084 3.492229 3.579965 5.031796 12.097832 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853709 1.340050 8.896628 23 C 8.464715 7.974435 6.819448 2.304577 7.768996 24 C 8.872236 8.023581 7.007091 1.339337 6.856052 25 C 10.294594 9.331485 8.370365 2.436388 5.385378 26 C 11.290509 10.497976 9.456719 3.715767 4.829081 27 C 12.609337 11.719685 10.723715 4.856651 3.506385 28 C 13.016549 11.902439 11.022963 5.057337 2.591653 29 C 12.170097 10.893296 10.112865 4.213148 3.509164 30 C 10.800823 9.571884 8.762045 2.828602 4.830296 31 C 14.420518 13.253690 12.404932 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588495 14.014624 34 H 4.277655 4.211284 3.686125 5.762596 13.109356 35 H 6.717980 5.603385 6.057392 7.740375 14.272600 36 H 6.272697 4.752951 4.177879 2.555495 9.723018 37 H 9.182674 8.872571 7.665648 3.341613 7.708177 38 H 11.137351 10.558530 9.431922 4.075383 5.628036 39 H 13.407443 12.625567 11.581734 5.820453 3.487425 40 H 12.668297 11.238214 10.563712 4.851491 3.491760 41 H 10.205709 8.824082 8.119700 2.464677 5.649777 42 H 4.203875 2.493749 2.050607 4.786082 11.992088 43 H 3.978746 3.228538 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338632 3.967131 3.593591 2.566605 1.398186 17 C 4.837185 4.968775 4.736349 3.837539 2.399219 18 C 5.236755 5.727883 5.118608 4.366369 2.801340 19 C 5.064025 5.561366 4.439494 3.856486 2.418342 20 C 4.525812 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523020 3.577742 2.567447 3.604791 23 C 8.823939 7.182671 5.640569 4.728964 5.828508 24 C 9.024815 7.610193 5.689059 4.789557 5.745713 25 C 10.388017 9.035298 7.007985 6.158270 7.019671 26 C 11.497067 10.004213 8.128204 7.292211 8.227055 27 C 12.762685 11.326792 9.363285 8.551487 9.422390 28 C 13.026414 11.765658 9.620939 8.834877 9.575746 29 C 12.065289 10.961036 8.701242 7.931403 8.566800 30 C 10.722108 9.590840 7.360333 6.558347 7.236953 31 C 14.399846 13.173553 10.993117 10.229283 10.929353 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483176 3.737017 3.829957 2.795546 2.180507 35 H 6.035781 6.692352 6.195195 5.450042 3.885440 36 H 5.947798 5.249886 2.898852 2.193792 2.665980 37 H 9.650102 7.900617 6.552528 5.674572 6.790128 38 H 11.470718 9.839956 8.172709 7.338904 8.365191 39 H 13.631168 12.112330 10.244844 9.439311 10.353799 40 H 12.455320 11.501167 9.152761 8.425725 8.940019 41 H 10.015934 9.046872 6.723181 5.946539 6.502530 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538723 4.670937 4.970327 4.256545 2.987647 22 C 4.474617 5.641417 6.060488 5.462000 4.277780 23 C 6.407848 7.592251 8.189983 7.757740 6.643651 24 C 6.517458 7.594274 7.959650 7.360591 6.286514 25 C 7.820761 8.806668 9.051000 8.393170 7.398447 26 C 8.937035 9.957510 10.295995 9.709501 8.708145 27 C 10.161812 11.118401 11.365200 10.735916 9.791801 28 C 10.402944 11.258886 11.334101 10.610892 9.747315 29 C 9.468053 10.261415 10.221453 9.425533 8.602028 30 C 8.144005 8.995797 9.024496 8.245396 7.352388 31 C 11.762106 12.569381 12.582930 11.841166 11.030532 32 H 4.994006 5.232325 5.484347 5.383687 5.082662 33 H 4.294109 5.439475 6.345969 6.230628 5.234484 34 H 1.083613 2.128457 3.397949 3.870416 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854258 4.841900 3.891403 2.682006 37 H 7.263307 8.452341 9.129281 8.769127 7.671555 38 H 8.978536 10.067072 10.544719 10.047089 9.003625 39 H 11.040997 12.020770 12.328395 11.742671 10.788410 40 H 9.887682 10.583956 10.403015 9.542586 8.809218 41 H 7.483452 8.268544 8.183015 7.328568 6.472436 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470384 5.546247 4.968858 3.756113 2.421038 30 C 5.104666 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016242 11.359710 33 H 4.653271 5.286628 6.634092 7.234623 8.680105 34 H 3.870444 4.582415 6.217922 6.558609 7.926464 35 H 6.000599 7.046092 9.119495 8.855512 9.882817 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209236 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652970 3.404579 40 H 6.950938 6.187926 5.914541 4.624443 3.405366 41 H 4.472440 3.771624 4.066815 2.666870 2.148453 42 H 2.698383 3.901787 6.112928 5.920516 7.114298 43 H 2.777342 3.505477 5.240665 5.412083 6.726026 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500429 13.749550 13.964539 12.959595 11.630840 33 H 9.535362 10.886261 11.441273 10.746806 9.377302 34 H 8.927059 10.207511 10.589830 9.768856 8.424968 35 H 11.122133 12.143703 12.059143 10.931326 9.791069 36 H 6.254358 7.325167 7.312271 6.219060 4.920522 37 H 2.886674 4.220067 5.268321 5.306647 4.317285 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320616 9.469734 9.576161 8.553783 7.267130 43 H 7.738713 8.987952 9.342332 8.528646 7.203491 31 32 33 34 35 31 C 0.000000 32 H 15.323929 0.000000 33 H 12.859956 4.163398 0.000000 34 H 11.975919 5.211654 3.837778 0.000000 35 H 13.263181 6.136686 7.332026 4.263156 0.000000 36 H 8.629113 6.780611 5.430799 4.509918 5.818787 37 H 6.600102 10.702229 7.246461 6.963582 10.042269 38 H 4.577257 12.504129 9.267420 8.838221 11.399783 39 H 2.671444 14.637290 11.605966 11.018093 13.107231 40 H 2.674208 13.299225 11.374061 10.289249 11.054637 41 H 4.595268 10.878914 8.945061 7.879078 8.937695 42 H 10.898840 4.583465 3.831372 4.534613 6.143608 43 H 10.716429 5.131479 2.763152 4.512173 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611115 2.214122 0.000000 39 H 8.327165 4.662698 2.451956 0.000000 40 H 6.541639 6.332078 4.959925 4.304430 0.000000 41 H 4.109036 4.800553 4.301304 4.958711 2.479728 42 H 2.672823 7.088577 8.495642 10.404734 8.888830 43 H 3.319245 6.071379 7.703028 9.812218 9.057399 41 42 43 41 H 0.000000 42 H 6.523294 0.000000 43 H 6.685851 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5279196504 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.00D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 3340 2671. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000919 0.000000071 0.000000247 2 9 -0.000001264 -0.000001436 0.000000657 3 9 -0.000001308 -0.000000033 -0.000000538 4 8 0.000000028 -0.000000118 0.000000081 5 1 0.000000121 -0.000000341 0.000000328 6 7 -0.000000790 0.000000228 -0.000000508 7 7 -0.000001251 0.000000269 -0.000000755 8 7 -0.000000721 0.000000365 -0.000000539 9 7 0.000000421 0.000000162 0.000000082 10 7 0.000001735 0.000000453 0.000000376 11 6 -0.000001329 0.000000239 -0.000000732 12 6 -0.000000548 0.000000299 -0.000000506 13 6 -0.000000459 0.000000415 -0.000000566 14 6 -0.000000327 0.000000021 -0.000000172 15 6 -0.000000855 -0.000000301 -0.000000062 16 6 -0.000000857 -0.000000774 0.000000251 17 6 -0.000001300 -0.000001120 0.000000333 18 6 -0.000001677 -0.000001032 0.000000224 19 6 -0.000001658 -0.000000908 -0.000000069 20 6 -0.000001324 -0.000000326 -0.000000256 21 6 -0.000000184 0.000000080 -0.000000131 22 6 0.000000283 0.000000127 0.000000016 23 6 0.000001186 0.000000195 0.000000409 24 6 0.000000929 0.000000178 0.000000226 25 6 0.000001099 0.000000233 0.000000264 26 6 0.000001637 0.000000314 0.000000415 27 6 0.000001812 0.000000299 0.000000427 28 6 0.000001430 0.000000373 0.000000313 29 6 0.000000906 0.000000317 0.000000082 30 6 0.000000726 0.000000253 0.000000128 31 6 0.000001578 0.000000417 0.000000372 32 1 -0.000001672 0.000000146 -0.000000809 33 1 -0.000000078 0.000000374 -0.000000331 34 1 -0.000000508 -0.000000770 0.000000402 35 1 -0.000002002 -0.000001422 0.000000301 36 1 -0.000000474 0.000000103 -0.000000277 37 1 0.000001647 0.000000210 0.000000520 38 1 0.000001932 0.000000354 0.000000526 39 1 0.000002212 0.000000427 0.000000580 40 1 0.000000608 0.000000272 0.000000042 41 1 0.000000321 0.000000175 -0.000000005 42 1 -0.000000794 0.000000516 -0.000000733 43 1 -0.000000152 0.000000696 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 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 0.000000020 Search for a local minimum. Step number 136 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 1.73D-11 DEPred=-2.95D-12 R=-5.87D+00 Trust test=-5.87D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-5.09491997D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 -0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09584 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 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2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 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0.00000 0.00003 0.00003 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.700608D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197578 5.351219 7.723074 2 9 0 -0.351438 7.412395 1.488944 3 9 0 2.969389 10.153667 4.811160 4 8 0 2.744495 5.923782 5.048024 5 1 0 1.798209 5.735786 4.992919 6 7 0 5.145897 6.096525 1.610933 7 7 0 4.904099 8.155167 2.515777 8 7 0 4.750339 7.200303 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116454 9.160988 15.935333 11 6 0 5.139600 7.442890 1.429937 12 6 0 4.892683 5.982991 2.900741 13 6 0 4.428727 7.546254 4.818433 14 6 0 2.933028 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132474 16 6 0 1.200375 7.391785 3.247519 17 6 0 0.433764 8.101281 2.335448 18 6 0 0.406893 9.497976 2.325287 19 6 0 1.252957 10.178781 3.177278 20 6 0 2.057620 9.486814 4.038905 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061425 6.429076 12.131481 27 6 0 0.705804 6.899093 13.385341 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753408 9.173304 12.535712 30 6 0 1.108297 8.692876 11.286396 31 6 0 0.182261 8.764376 14.884823 32 1 0 5.319726 7.913513 0.472842 33 1 0 4.804467 5.067712 3.467806 34 1 0 1.182467 6.309115 3.206031 35 1 0 -0.322583 9.997910 1.688759 36 1 0 2.599806 8.915536 6.602659 37 1 0 1.593518 4.616948 9.948376 38 1 0 1.182692 5.360139 11.993182 39 1 0 0.549798 6.207025 14.205493 40 1 0 0.632145 10.238553 12.699464 41 1 0 1.267581 9.378796 10.462035 42 1 0 4.684204 8.594212 4.960704 43 1 0 5.018555 6.927906 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653944 5.607053 4.196446 4.772313 7 N 6.504100 5.406179 3.606368 4.006899 4.651472 8 N 5.303316 5.472745 3.704693 2.860170 3.635294 9 N 2.600210 7.603632 4.751535 4.200939 4.248524 10 N 9.343997 14.553726 11.586849 11.713157 11.624731 11 C 7.254940 5.491440 4.846730 4.597256 5.174354 12 C 5.560362 5.615796 4.974264 3.037933 3.743539 13 C 4.270028 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176009 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631973 4.189152 2.863390 2.976874 23 C 1.686710 8.355103 6.609419 4.428839 4.357956 24 C 2.559289 8.494383 6.074201 4.894456 4.864183 25 C 3.990160 9.714689 7.077528 6.353435 6.299854 26 C 4.678320 10.780849 8.432083 7.298179 7.209895 27 C 6.056614 11.954309 9.446304 8.638191 8.542797 28 C 6.761471 12.167616 9.300132 9.129927 9.053251 29 C 6.313117 11.240666 8.095702 8.401743 8.354751 30 C 5.005045 9.988019 6.893929 7.018712 6.987719 31 C 8.185463 13.474505 10.544046 10.554461 10.470598 32 H 8.299338 5.783225 5.418798 5.614546 6.129818 33 H 4.998355 5.999732 5.571271 2.733757 3.436551 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119176 7.677192 5.200578 5.084314 38 H 4.389065 10.812230 8.817689 7.140878 7.037305 39 H 6.743096 12.805302 10.473008 9.421049 9.308712 40 H 7.148502 11.603033 8.227713 9.034590 9.001415 41 H 4.958647 9.327611 5.952224 6.590138 6.592748 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922621 6.719988 3.883142 2.526594 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935826 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483510 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878072 17 C 5.171863 4.474295 4.550282 6.586846 13.652200 18 C 5.876931 4.697263 5.042642 6.827033 13.624273 19 C 5.854334 4.226515 4.602381 6.121901 12.871642 20 C 5.189081 3.492227 3.579963 5.031801 12.097841 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841305 4.853708 1.340050 8.896628 23 C 8.464713 7.974432 6.819444 2.304578 7.768995 24 C 8.872235 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331481 8.370361 2.436388 5.385378 26 C 11.290502 10.497967 9.456709 3.715767 4.829081 27 C 12.609330 11.719677 10.723705 4.856651 3.506385 28 C 13.016547 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893298 10.112867 4.213149 3.509164 30 C 10.800825 9.571886 8.762048 2.828604 4.830296 31 C 14.420515 13.253686 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588494 14.014621 34 H 4.277652 4.211283 3.686123 5.762603 13.109367 35 H 6.717971 5.603380 6.057387 7.740387 14.272624 36 H 6.272697 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872568 7.665644 3.341613 7.708175 38 H 11.137340 10.558516 9.431906 4.075382 5.628036 39 H 13.407433 12.625556 11.581720 5.820453 3.487425 40 H 12.668302 11.238220 10.563718 4.851493 3.491760 41 H 10.205716 8.824090 8.119709 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992082 43 H 3.978746 3.228537 2.077084 4.578322 11.842975 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769658 2.560710 1.565043 0.000000 16 C 4.338630 3.967127 3.593590 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837540 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064019 5.561361 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689054 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497060 10.004204 8.128191 7.292209 8.227064 27 C 12.762678 11.326784 9.363273 8.551487 9.422400 28 C 13.026411 11.765655 9.620934 8.834877 9.575753 29 C 12.065291 10.961038 8.701244 7.931405 8.566804 30 C 10.722110 9.590843 7.360336 6.558349 7.236955 31 C 14.399844 13.173550 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483175 3.737012 3.829955 2.795546 2.180507 35 H 6.035774 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552523 5.674573 6.790133 38 H 11.470706 9.839942 8.172690 7.338901 8.365203 39 H 13.631158 12.112319 10.244829 9.439310 10.353811 40 H 12.455325 11.501173 9.152768 8.425727 8.940021 41 H 10.015941 9.046880 6.723192 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670940 4.970330 4.256547 2.987649 22 C 4.474623 5.641424 6.060495 5.462006 4.277783 23 C 6.407857 7.592263 8.189995 7.757748 6.643656 24 C 6.517468 7.594286 7.959662 7.360601 6.286519 25 C 7.820772 8.806682 9.051015 8.393181 7.398454 26 C 8.937053 9.957534 10.296019 9.709518 8.708155 27 C 10.161830 11.118425 11.365225 10.735934 9.791811 28 C 10.402955 11.258902 11.334119 10.610905 9.747323 29 C 9.468058 10.261422 10.221461 9.425541 8.602033 30 C 8.144008 8.995801 9.024502 8.245401 7.352392 31 C 11.762118 12.569398 12.582948 11.841181 11.030541 32 H 4.994005 5.232321 5.484341 5.383681 5.082659 33 H 4.294103 5.439468 6.345962 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263317 8.452353 9.129293 8.769136 7.671560 38 H 8.978559 10.067103 10.544750 10.047110 9.003636 39 H 11.041019 12.020800 12.328426 11.742692 10.788422 40 H 9.887682 10.583955 10.403017 9.542590 8.809221 41 H 7.483447 8.268537 8.183011 7.328566 6.472436 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811436 9.860510 10.016240 11.359708 33 H 4.653271 5.286627 6.634089 7.234621 8.680102 34 H 3.870446 4.582420 6.217930 6.558618 7.926473 35 H 6.000602 7.046100 9.119510 8.855527 9.882835 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112921 5.920509 7.114291 43 H 2.777341 3.505473 5.240657 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749543 13.964537 12.959597 11.630842 33 H 9.535353 10.886253 11.441270 10.746808 9.377305 34 H 8.927077 10.207528 10.589840 9.768859 8.424969 35 H 11.122163 12.143734 12.059165 10.931336 9.791076 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268319 5.306644 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320600 9.469720 9.576155 8.553785 7.267133 43 H 7.738693 8.987934 9.342324 8.528648 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859954 4.163398 0.000000 34 H 11.975930 5.211653 3.837772 0.000000 35 H 13.263204 6.136678 7.332019 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818789 37 H 6.600100 10.702229 7.246459 6.963591 10.042284 38 H 4.577257 12.504119 9.267405 8.838245 11.399820 39 H 2.671444 14.637281 11.605954 11.018115 13.107269 40 H 2.674208 13.299230 11.374067 10.289247 11.054639 41 H 4.595268 10.878921 8.945069 7.879072 8.937690 42 H 10.898834 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495619 10.404715 8.888839 43 H 3.319246 6.071370 7.702999 9.812194 9.057409 41 42 43 41 H 0.000000 42 H 6.523307 0.000000 43 H 6.685866 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277554593 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000024 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3396. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3396. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1948 1832. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000847 0.000000137 0.000000270 2 9 -0.000001279 -0.000001452 0.000000630 3 9 -0.000001301 -0.000000031 -0.000000526 4 8 0.000000072 -0.000000008 0.000000054 5 1 0.000000065 -0.000000362 0.000000321 6 7 -0.000000900 0.000000238 -0.000000574 7 7 -0.000001246 0.000000283 -0.000000736 8 7 -0.000000737 0.000000342 -0.000000626 9 7 0.000000394 0.000000166 0.000000033 10 7 0.000001732 0.000000442 0.000000346 11 6 -0.000001268 0.000000199 -0.000000681 12 6 -0.000000441 0.000000343 -0.000000432 13 6 -0.000000536 0.000000439 -0.000000549 14 6 -0.000000361 -0.000000010 -0.000000152 15 6 -0.000000833 -0.000000426 -0.000000015 16 6 -0.000000822 -0.000000756 0.000000272 17 6 -0.000001257 -0.000001074 0.000000372 18 6 -0.000001689 -0.000001109 0.000000198 19 6 -0.000001741 -0.000000773 -0.000000136 20 6 -0.000001250 -0.000000376 -0.000000186 21 6 -0.000000170 0.000000072 -0.000000164 22 6 0.000000337 0.000000069 0.000000087 23 6 0.000001269 0.000000175 0.000000348 24 6 0.000000901 0.000000196 0.000000241 25 6 0.000001102 0.000000272 0.000000246 26 6 0.000001629 0.000000334 0.000000405 27 6 0.000001787 0.000000409 0.000000452 28 6 0.000001431 0.000000336 0.000000296 29 6 0.000000895 0.000000269 0.000000175 30 6 0.000000751 0.000000204 0.000000105 31 6 0.000001603 0.000000411 0.000000352 32 1 -0.000001679 0.000000145 -0.000000818 33 1 -0.000000078 0.000000360 -0.000000325 34 1 -0.000000527 -0.000000764 0.000000403 35 1 -0.000002016 -0.000001418 0.000000312 36 1 -0.000000483 0.000000101 -0.000000270 37 1 0.000001645 0.000000203 0.000000514 38 1 0.000001917 0.000000335 0.000000520 39 1 0.000002205 0.000000432 0.000000570 40 1 0.000000614 0.000000267 0.000000043 41 1 0.000000328 0.000000179 -0.000000008 42 1 -0.000000773 0.000000522 -0.000000753 43 1 -0.000000138 0.000000678 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002205 RMS 0.000000773 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 0.000000011 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= -2.00D-11 DEPred=-2.70D-12 R= 7.41D+00 Trust test= 7.41D+00 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.92231847D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 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2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 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0.05688 D81 0.06756 -0.00000 0.00000 -0.00002 -0.00002 0.06754 D82 -3.07372 -0.00000 0.00000 -0.00002 -0.00002 -3.07373 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.331342D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197585 5.351219 7.723074 2 9 0 -0.351444 7.412388 1.488954 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744503 5.923782 5.048024 5 1 0 1.798217 5.735784 4.992920 6 7 0 5.145897 6.096526 1.610931 7 7 0 4.904096 8.155169 2.515772 8 7 0 4.750341 7.200306 3.458160 9 7 0 1.890980 7.721232 8.747829 10 7 0 -0.116462 9.160990 15.935329 11 6 0 5.139596 7.442891 1.429932 12 6 0 4.892687 5.982993 2.900739 13 6 0 4.428730 7.546258 4.818430 14 6 0 2.933033 7.315287 5.139482 15 6 0 2.023391 8.094936 4.132477 16 6 0 1.200374 7.391782 3.247524 17 6 0 0.433759 8.101277 2.335456 18 6 0 0.406885 9.497971 2.325295 19 6 0 1.252950 10.178778 3.177283 20 6 0 2.057617 9.486813 4.038908 21 6 0 2.582352 7.838042 6.474528 22 6 0 2.215818 7.116936 7.596726 23 6 0 1.756138 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061407 6.429075 12.131476 27 6 0 0.705784 6.899093 13.385335 28 6 0 0.549584 8.275699 13.592401 29 6 0 0.753422 9.173305 12.535713 30 6 0 1.108314 8.692877 11.286398 31 6 0 0.182255 8.764377 14.884820 32 1 0 5.319719 7.913512 0.472837 33 1 0 4.804475 5.067715 3.467806 34 1 0 1.182468 6.309112 3.206037 35 1 0 -0.322596 9.997904 1.688770 36 1 0 2.599811 8.915537 6.602660 37 1 0 1.593525 4.616947 9.948375 38 1 0 1.182660 5.360137 11.993173 39 1 0 0.549764 6.207024 14.205483 40 1 0 0.632172 10.238556 12.699469 41 1 0 1.267611 9.378798 10.462041 42 1 0 4.684206 8.594216 4.960699 43 1 0 5.018561 6.927912 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043452 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653948 5.607054 4.196444 4.772310 7 N 6.504101 5.406180 3.606368 4.006898 4.651470 8 N 5.303318 5.472748 3.704693 2.860169 3.635292 9 N 2.600210 7.603626 4.751535 4.200939 4.248524 10 N 9.343998 14.553713 11.586848 11.713157 11.624730 11 C 7.254940 5.491442 4.846732 4.597254 5.174351 12 C 5.560362 5.615801 4.974265 3.037932 3.743538 13 C 4.270031 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633507 2.789473 2.479143 17 C 6.300819 1.344499 4.095220 4.176008 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631968 4.189152 2.863390 2.976873 23 C 1.686710 8.355095 6.609419 4.428839 4.357954 24 C 2.559289 8.494375 6.074201 4.894456 4.864182 25 C 3.990160 9.714679 7.077527 6.353436 6.299853 26 C 4.678321 10.780831 8.432083 7.298180 7.209891 27 C 6.056614 11.954291 9.446304 8.638192 8.542794 28 C 6.761471 12.167604 9.300131 9.129927 9.053250 29 C 6.313117 11.240661 8.095700 8.401743 8.354752 30 C 5.005045 9.988016 6.893928 7.018712 6.987721 31 C 8.185463 13.474492 10.544045 10.554461 10.470597 32 H 8.299338 5.783227 5.418800 5.614544 6.129815 33 H 4.998356 5.999737 5.571271 2.733757 3.436550 34 H 4.727753 2.553131 4.533223 2.445680 1.975045 35 H 8.022207 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119167 7.677192 5.200578 5.084313 38 H 4.389066 10.812207 8.817691 7.140879 7.037299 39 H 6.743096 12.805280 10.473009 9.421049 9.308707 40 H 7.148502 11.603033 8.227711 9.034590 9.001417 41 H 4.958647 9.327615 5.952221 6.590138 6.592752 42 H 4.932649 6.229567 2.322682 3.301710 4.062094 43 H 3.922625 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565081 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798543 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483512 3.303910 2.948105 4.632350 12.042539 16 C 4.463550 3.851724 3.561362 5.553272 12.878064 17 C 5.171867 4.474296 4.550285 6.586840 13.652189 18 C 5.876936 4.697266 5.042644 6.827027 13.624260 19 C 5.854338 4.226518 4.602384 6.121896 12.871632 20 C 5.189084 3.492228 3.579965 5.031798 12.097835 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841306 4.853709 1.340050 8.896628 23 C 8.464714 7.974434 6.819447 2.304577 7.768995 24 C 8.872235 8.023580 7.007090 1.339337 6.856052 25 C 10.294593 9.331484 8.370364 2.436388 5.385378 26 C 11.290506 10.497973 9.456715 3.715767 4.829081 27 C 12.609334 11.719682 10.723711 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893297 10.112867 4.213148 3.509164 30 C 10.800824 9.571885 8.762047 2.828603 4.830296 31 C 14.420517 13.253689 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014623 34 H 4.277654 4.211283 3.686124 5.762598 13.109359 35 H 6.717977 5.603384 6.057391 7.740379 14.272608 36 H 6.272697 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872570 7.665646 3.341613 7.708177 38 H 11.137346 10.558524 9.431916 4.075383 5.628036 39 H 13.407439 12.625563 11.581728 5.820453 3.487425 40 H 12.668299 11.238217 10.563715 4.851492 3.491760 41 H 10.205712 8.824085 8.119704 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786080 11.992086 43 H 3.978746 3.228538 2.077084 4.578326 11.842980 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968773 4.736348 3.837539 2.399219 18 C 5.236753 5.727881 5.118608 4.366369 2.801340 19 C 5.064023 5.561364 4.439494 3.856486 2.418341 20 C 4.525811 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577741 2.567447 3.604793 23 C 8.823938 7.182669 5.640567 4.728964 5.828510 24 C 9.024814 7.610191 5.689058 4.789557 5.745715 25 C 10.388016 9.035297 7.007983 6.158270 7.019673 26 C 11.497064 10.004209 8.128199 7.292210 8.227059 27 C 12.762682 11.326789 9.363280 8.551487 9.422394 28 C 13.026413 11.765657 9.620938 8.834877 9.575748 29 C 12.065290 10.961037 8.701244 7.931404 8.566801 30 C 10.722109 9.590841 7.360335 6.558348 7.236953 31 C 14.399846 13.173552 10.993115 10.229284 10.929356 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483176 3.737015 3.829956 2.795546 2.180507 35 H 6.035779 6.692350 6.195194 5.450042 3.885440 36 H 5.947798 5.249886 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552526 5.674572 6.790130 38 H 11.470713 9.839950 8.172701 7.338903 8.365196 39 H 13.631164 12.112325 10.244838 9.439311 10.353804 40 H 12.455323 11.501170 9.152765 8.425726 8.940019 41 H 10.015937 9.046875 6.723186 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474620 5.641420 6.060491 5.462002 4.277781 23 C 6.407852 7.592256 8.189988 7.757743 6.643653 24 C 6.517462 7.594279 7.959655 7.360595 6.286516 25 C 7.820765 8.806673 9.051006 8.393174 7.398450 26 C 8.937042 9.957520 10.296004 9.709508 8.708149 27 C 10.161819 11.118411 11.365209 10.735923 9.791805 28 C 10.402948 11.258892 11.334108 10.610897 9.747318 29 C 9.468054 10.261417 10.221455 9.425536 8.602030 30 C 8.144005 8.995798 9.024497 8.245397 7.352390 31 C 11.762110 12.569387 12.582936 11.841172 11.030535 32 H 4.994006 5.232323 5.484346 5.383685 5.082661 33 H 4.294107 5.439473 6.345967 6.230626 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891403 2.682006 37 H 7.263311 8.452346 9.129286 8.769131 7.671557 38 H 8.978545 10.067085 10.544732 10.047097 9.003629 39 H 11.041006 12.020782 12.328407 11.742679 10.788415 40 H 9.887681 10.583954 10.403014 9.542587 8.809218 41 H 7.483449 8.268540 8.183012 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016241 11.359710 33 H 4.653271 5.286628 6.634090 7.234622 8.680103 34 H 3.870444 4.582416 6.217925 6.558612 7.926467 35 H 6.000600 7.046095 9.119501 8.855517 9.882823 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158388 6.875999 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112925 5.920513 7.114296 43 H 2.777341 3.505476 5.240662 5.412080 6.726023 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500426 13.749547 13.964539 12.959596 11.630841 33 H 9.535358 10.886257 11.441272 10.746807 9.377303 34 H 8.927066 10.207517 10.589834 9.768856 8.424968 35 H 11.122145 12.143715 12.059151 10.931329 9.791071 36 H 6.254357 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320610 9.469729 9.576159 8.553785 7.267132 43 H 7.738705 8.987945 9.342329 8.528647 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975923 5.211653 3.837776 0.000000 35 H 13.263189 6.136684 7.332024 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702229 7.246460 6.963585 10.042275 38 H 4.577257 12.504125 9.267413 8.838231 11.399798 39 H 2.671444 14.637287 11.605960 11.018102 13.107246 40 H 2.674208 13.299228 11.374063 10.289247 11.054636 41 H 4.595268 10.878917 8.945064 7.879075 8.937692 42 H 10.898839 4.583465 3.831372 4.534613 6.143608 43 H 10.716426 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109038 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495633 10.404726 8.888835 43 H 3.319245 6.071376 7.703016 9.812208 9.057404 41 42 43 41 H 0.000000 42 H 6.523300 0.000000 43 H 6.685858 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278466230 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000014 -0.000008 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2161 412. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2448 2223. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000907 0.000000088 0.000000250 2 9 -0.000001265 -0.000001436 0.000000654 3 9 -0.000001284 -0.000000017 -0.000000515 4 8 0.000000053 -0.000000080 0.000000079 5 1 0.000000100 -0.000000347 0.000000328 6 7 -0.000000810 0.000000242 -0.000000530 7 7 -0.000001249 0.000000274 -0.000000747 8 7 -0.000000725 0.000000358 -0.000000554 9 7 0.000000415 0.000000171 0.000000090 10 7 0.000001741 0.000000443 0.000000351 11 6 -0.000001315 0.000000213 -0.000000732 12 6 -0.000000528 0.000000314 -0.000000488 13 6 -0.000000478 0.000000413 -0.000000558 14 6 -0.000000334 -0.000000003 -0.000000206 15 6 -0.000000851 -0.000000345 -0.000000050 16 6 -0.000000861 -0.000000764 0.000000238 17 6 -0.000001272 -0.000001086 0.000000358 18 6 -0.000001668 -0.000001035 0.000000229 19 6 -0.000001689 -0.000000946 -0.000000097 20 6 -0.000001341 -0.000000311 -0.000000267 21 6 -0.000000176 0.000000090 -0.000000136 22 6 0.000000284 0.000000092 0.000000038 23 6 0.000001199 0.000000192 0.000000404 24 6 0.000000923 0.000000179 0.000000223 25 6 0.000001100 0.000000240 0.000000260 26 6 0.000001641 0.000000324 0.000000404 27 6 0.000001814 0.000000286 0.000000426 28 6 0.000001442 0.000000345 0.000000268 29 6 0.000000906 0.000000332 0.000000074 30 6 0.000000730 0.000000231 0.000000114 31 6 0.000001557 0.000000451 0.000000457 32 1 -0.000001673 0.000000146 -0.000000810 33 1 -0.000000079 0.000000371 -0.000000330 34 1 -0.000000513 -0.000000766 0.000000403 35 1 -0.000002001 -0.000001426 0.000000307 36 1 -0.000000476 0.000000114 -0.000000273 37 1 0.000001648 0.000000207 0.000000519 38 1 0.000001931 0.000000349 0.000000527 39 1 0.000002212 0.000000429 0.000000588 40 1 0.000000604 0.000000276 0.000000049 41 1 0.000000319 0.000000177 -0.000000004 42 1 -0.000000791 0.000000523 -0.000000735 43 1 -0.000000147 0.000000690 -0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 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 0.000000022 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 Trust test= 0.00D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-5.79809929D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 -0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 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2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 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D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00954 -0.00000 0.00000 -0.00000 -0.00000 -0.00954 D29 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D30 1.14619 0.00000 0.00000 0.00000 0.00000 1.14619 D31 -0.96776 -0.00000 0.00000 0.00000 0.00000 -0.96776 D32 -3.01125 -0.00000 0.00000 0.00000 0.00000 -3.01125 D33 -3.04700 0.00000 0.00000 0.00000 0.00000 -3.04700 D34 1.12223 0.00000 0.00000 0.00000 0.00000 1.12223 D35 -0.92126 0.00000 0.00000 0.00000 0.00000 -0.92126 D36 -0.95802 0.00000 0.00000 0.00000 0.00000 -0.95802 D37 -3.07197 -0.00000 0.00000 0.00000 0.00000 -3.07197 D38 1.16773 -0.00000 0.00000 -0.00000 -0.00000 1.16773 D39 -0.04576 0.00000 0.00000 -0.00000 -0.00000 -0.04576 D40 -3.12752 0.00000 0.00000 -0.00000 -0.00000 -3.12752 D41 1.99850 0.00000 0.00000 -0.00000 -0.00000 1.99850 D42 -1.08325 0.00000 0.00000 -0.00000 -0.00000 -1.08325 D43 -2.17921 -0.00000 0.00000 -0.00000 -0.00000 -2.17921 D44 1.02222 0.00000 0.00000 -0.00000 -0.00000 1.02222 D45 0.09491 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-3.07373 0.00000 0.00000 0.00003 0.00003 -3.07370 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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=-3.314188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197573 5.351219 7.723073 2 9 0 -0.351433 7.412402 1.488936 3 9 0 2.969391 10.153668 4.811161 4 8 0 2.744489 5.923782 5.048023 5 1 0 1.798202 5.735789 4.992918 6 7 0 5.145896 6.096520 1.610936 7 7 0 4.904102 8.155163 2.515780 8 7 0 4.750338 7.200299 3.458165 9 7 0 1.890974 7.721232 8.747830 10 7 0 -0.116449 9.160986 15.935336 11 6 0 5.139602 7.442886 1.429940 12 6 0 4.892679 5.982987 2.900743 13 6 0 4.428724 7.546251 4.818435 14 6 0 2.933024 7.315287 5.139482 15 6 0 2.023390 8.094940 4.132472 16 6 0 1.200376 7.391789 3.247515 17 6 0 0.433768 8.101287 2.335443 18 6 0 0.406900 9.497981 2.325281 19 6 0 1.252963 10.178785 3.177275 20 6 0 2.057622 9.486816 4.038904 21 6 0 2.582342 7.838042 6.474527 22 6 0 2.215808 7.116936 7.596725 23 6 0 1.756129 5.499255 9.344247 24 6 0 1.640002 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067668 26 6 0 1.061442 6.429077 12.131486 27 6 0 0.705823 6.899094 13.385346 28 6 0 0.549590 8.275697 13.592406 29 6 0 0.753392 9.173302 12.535709 30 6 0 1.108281 8.692874 11.286393 31 6 0 0.182265 8.764374 14.884826 32 1 0 5.319732 7.913508 0.472846 33 1 0 4.804460 5.067708 3.467808 34 1 0 1.182466 6.309119 3.206027 35 1 0 -0.322574 9.997918 1.688752 36 1 0 2.599803 8.915537 6.602659 37 1 0 1.593514 4.616948 9.948375 38 1 0 1.182724 5.360141 11.993190 39 1 0 0.549832 6.207026 14.205502 40 1 0 0.632117 10.238550 12.699459 41 1 0 1.267551 9.378794 10.462029 42 1 0 4.684204 8.594208 4.960707 43 1 0 5.018549 6.927901 5.499767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043463 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785882 4.439578 4.574098 0.966353 0.000000 6 N 6.826881 5.653942 5.607054 4.196446 4.772314 7 N 6.504099 5.406177 3.606369 4.006899 4.651473 8 N 5.303314 5.472744 3.704694 2.860170 3.635294 9 N 2.600210 7.603637 4.751535 4.200939 4.248524 10 N 9.343997 14.553736 11.586850 11.713157 11.624731 11 C 7.254938 5.491437 4.846732 4.597256 5.174355 12 C 5.560359 5.615794 4.974265 3.037933 3.743540 13 C 4.270026 5.826953 2.988031 2.349843 3.198104 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522251 3.618553 2.365142 2.464171 2.521244 16 C 5.018859 2.345450 3.633507 2.789473 2.479146 17 C 6.300828 1.344499 4.095220 4.176008 3.810438 18 C 7.038345 2.371536 3.629860 5.064834 4.817271 19 C 6.697907 3.616276 2.369882 4.881536 4.830534 20 C 5.540383 4.075424 1.368354 3.766340 3.879130 21 C 2.809129 5.800373 2.877276 2.392822 2.688776 22 C 1.770326 6.631976 4.189152 2.863390 2.976873 23 C 1.686710 8.355109 6.609420 4.428839 4.357956 24 C 2.559289 8.494390 6.074201 4.894456 4.864183 25 C 3.990160 9.714696 7.077528 6.353435 6.299854 26 C 4.678320 10.780864 8.432082 7.298180 7.209898 27 C 6.056614 11.954323 9.446304 8.638192 8.542800 28 C 6.761471 12.167625 9.300133 9.129927 9.053251 29 C 6.313117 11.240667 8.095704 8.401743 8.354749 30 C 5.005044 9.988020 6.893931 7.018712 6.987716 31 C 8.185463 13.474514 10.544048 10.554461 10.470598 32 H 8.299337 5.783222 5.418800 5.614546 6.129819 33 H 4.998352 5.999730 5.571271 2.733757 3.436551 34 H 4.727760 2.553131 4.533223 2.445680 1.975049 35 H 8.022217 2.593386 4.539904 6.106566 5.794907 36 H 3.757855 6.092567 2.208853 3.374674 3.653030 37 H 2.419920 9.119183 7.677192 5.200578 5.084315 38 H 4.389065 10.812250 8.817688 7.140878 7.037310 39 H 6.743096 12.805321 10.473008 9.421049 9.308716 40 H 7.148502 11.603030 8.227716 9.034590 9.001411 41 H 4.958647 9.327604 5.952227 6.590138 6.592743 42 H 4.932644 6.229566 2.322684 3.301710 4.062094 43 H 3.922617 6.719987 3.883143 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010584 6.935826 6.035552 0.000000 10 N 15.565078 14.363220 13.535498 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798541 14.321022 13 C 3.592228 2.428781 1.439948 4.680912 12.118228 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483510 3.303910 2.948104 4.632355 12.042548 16 C 4.463546 3.851722 3.561359 5.553280 12.878078 17 C 5.171861 4.474293 4.550281 6.586850 13.652208 18 C 5.876930 4.697262 5.042641 6.827037 13.624281 19 C 5.854334 4.226515 4.602381 6.121904 12.871648 20 C 5.189082 3.492227 3.579963 5.031803 12.097844 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853707 1.340050 8.896628 23 C 8.464711 7.974430 6.819442 2.304578 7.768995 24 C 8.872233 8.023577 7.007085 1.339337 6.856052 25 C 10.294590 9.331480 8.370359 2.436389 5.385378 26 C 11.290497 10.497963 9.456703 3.715767 4.829082 27 C 12.609326 11.719673 10.723700 4.856650 3.506385 28 C 13.016545 11.902434 11.022958 5.057337 2.591653 29 C 12.170100 10.893300 10.112869 4.213149 3.509165 30 C 10.800827 9.571889 8.762050 2.828604 4.830296 31 C 14.420514 13.253686 12.404926 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588492 14.014619 34 H 4.277650 4.211281 3.686121 5.762606 13.109372 35 H 6.717970 5.603379 6.057386 7.740392 14.272634 36 H 6.272698 4.752951 4.177880 2.555496 9.723020 37 H 9.182671 8.872567 7.665642 3.341613 7.708174 38 H 11.137332 10.558508 9.431898 4.075381 5.628036 39 H 13.407427 12.625550 11.581714 5.820453 3.487425 40 H 12.668305 11.238224 10.563723 4.851493 3.491760 41 H 10.205721 8.824095 8.119714 2.464680 5.649777 42 H 4.203875 2.493749 2.050607 4.786076 11.992080 43 H 3.978746 3.228537 2.077084 4.578320 11.842971 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769658 2.560709 1.565043 0.000000 16 C 4.338628 3.967125 3.593589 2.566605 1.398186 17 C 4.837179 4.968767 4.736347 3.837539 2.399219 18 C 5.236748 5.727876 5.118606 4.366369 2.801340 19 C 5.064019 5.561360 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523018 3.577737 2.567447 3.604797 23 C 8.823936 7.182665 5.640561 4.728964 5.828516 24 C 9.024812 7.610188 5.689052 4.789557 5.745721 25 C 10.388013 9.035293 7.007977 6.158270 7.019680 26 C 11.497056 10.004199 8.128185 7.292209 8.227069 27 C 12.762674 11.326779 9.363268 8.551486 9.422404 28 C 13.026410 11.765653 9.620933 8.834878 9.575756 29 C 12.065293 10.961039 8.701246 7.931405 8.566805 30 C 10.722112 9.590844 7.360338 6.558350 7.236956 31 C 14.399843 13.173548 10.993110 10.229284 10.929364 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483173 3.737010 3.829954 2.795545 2.180507 35 H 6.035772 6.692343 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898854 2.193792 2.665981 37 H 9.650099 7.900613 6.552521 5.674573 6.790136 38 H 11.470700 9.839933 8.172680 7.338900 8.365209 39 H 13.631153 12.112312 10.244821 9.439310 10.353816 40 H 12.455329 11.501176 9.152773 8.425728 8.940021 41 H 10.015945 9.046884 6.723198 5.946543 6.502528 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788376 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670941 4.970331 4.256548 2.987649 22 C 4.474626 5.641427 6.060498 5.462008 4.277785 23 C 6.407862 7.592268 8.190000 7.757752 6.643659 24 C 6.517472 7.594292 7.959668 7.360605 6.286522 25 C 7.820777 8.806689 9.051022 8.393186 7.398457 26 C 8.937062 9.957546 10.296031 9.709526 8.708159 27 C 10.161838 11.118437 11.365237 10.735943 9.791815 28 C 10.402960 11.258910 11.334127 10.610911 9.747326 29 C 9.468059 10.261423 10.221463 9.425543 8.602035 30 C 8.144008 8.995802 9.024503 8.245403 7.352394 31 C 11.762123 12.569405 12.582957 11.841187 11.030544 32 H 4.994004 5.232319 5.484340 5.383681 5.082659 33 H 4.294102 5.439467 6.345961 6.230622 5.234481 34 H 1.083613 2.128457 3.397949 3.870414 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263321 8.452359 9.129299 8.769140 7.671562 38 H 8.978571 10.067119 10.544765 10.047120 9.003641 39 H 11.041030 12.020815 12.328441 11.742702 10.788427 40 H 9.887680 10.583953 10.403015 9.542590 8.809222 41 H 7.483443 8.268532 8.183006 7.328564 6.472435 42 H 4.064221 5.020078 5.104665 4.179106 2.923251 43 H 4.457161 5.692978 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729669 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470386 5.546248 4.968856 3.756113 2.421038 30 C 5.104669 4.162193 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620881 5.694123 4.223440 32 H 6.596907 7.811435 9.860509 10.016239 11.359708 33 H 4.653271 5.286626 6.634086 7.234618 8.680099 34 H 3.870446 4.582422 6.217935 6.558622 7.926478 35 H 6.000604 7.046104 9.119516 8.855533 9.882842 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209232 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950942 6.187928 5.914539 4.624443 3.405366 41 H 4.472445 3.771626 4.066813 2.666870 2.148453 42 H 2.698381 3.901782 6.112919 5.920507 7.114289 43 H 2.777341 3.505471 5.240652 5.412071 6.726014 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500419 13.749540 13.964537 12.959599 11.630844 33 H 9.535347 10.886247 11.441268 10.746809 9.377306 34 H 8.927086 10.207536 10.589845 9.768859 8.424969 35 H 11.122177 12.143748 12.059174 10.931339 9.791077 36 H 6.254356 7.325165 7.312272 6.219064 4.920527 37 H 2.886674 4.220066 5.268319 5.306643 4.317282 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320593 9.469714 9.576153 8.553788 7.267136 43 H 7.738683 8.987925 9.342320 8.528650 7.203497 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859951 4.163398 0.000000 34 H 11.975935 5.211651 3.837769 0.000000 35 H 13.263214 6.136677 7.332018 4.263156 0.000000 36 H 8.629115 6.780611 5.430801 4.509919 5.818790 37 H 6.600100 10.702227 7.246456 6.963596 10.042291 38 H 4.577257 12.504113 9.267396 8.838257 11.399839 39 H 2.671444 14.637277 11.605946 11.018126 13.107287 40 H 2.674208 13.299234 11.374069 10.289245 11.054638 41 H 4.595268 10.878925 8.945073 7.879068 8.937684 42 H 10.898832 4.583464 3.831372 4.534611 6.143607 43 H 10.716417 5.131479 2.763153 4.512169 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611110 2.214125 0.000000 39 H 8.327162 4.662698 2.451957 0.000000 40 H 6.541646 6.332074 4.959926 4.304430 0.000000 41 H 4.109044 4.800549 4.301304 4.958711 2.479728 42 H 2.672824 7.088568 8.495608 10.404706 8.888845 43 H 3.319247 6.071366 7.702984 9.812182 9.057414 41 42 43 41 H 0.000000 42 H 6.523315 0.000000 43 H 6.685874 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168474 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5276562815 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000027 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 3.33D-15 for 1843. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2153 449. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2521 1380. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000835 0.000000161 0.000000307 2 9 -0.000001290 -0.000001466 0.000000614 3 9 -0.000001280 -0.000000009 -0.000000505 4 8 0.000000067 0.000000007 0.000000055 5 1 0.000000066 -0.000000367 0.000000318 6 7 -0.000000903 0.000000236 -0.000000586 7 7 -0.000001246 0.000000276 -0.000000721 8 7 -0.000000735 0.000000338 -0.000000645 9 7 0.000000398 0.000000134 0.000000018 10 7 0.000001732 0.000000441 0.000000345 11 6 -0.000001267 0.000000198 -0.000000684 12 6 -0.000000439 0.000000356 -0.000000407 13 6 -0.000000539 0.000000435 -0.000000535 14 6 -0.000000378 -0.000000000 -0.000000134 15 6 -0.000000812 -0.000000484 0.000000005 16 6 -0.000000807 -0.000000736 0.000000281 17 6 -0.000001256 -0.000001092 0.000000386 18 6 -0.000001734 -0.000001196 0.000000147 19 6 -0.000001738 -0.000000562 -0.000000131 20 6 -0.000001232 -0.000000480 -0.000000166 21 6 -0.000000182 0.000000064 -0.000000134 22 6 0.000000346 0.000000078 0.000000073 23 6 0.000001281 0.000000173 0.000000313 24 6 0.000000904 0.000000215 0.000000221 25 6 0.000001103 0.000000273 0.000000246 26 6 0.000001627 0.000000337 0.000000414 27 6 0.000001779 0.000000456 0.000000463 28 6 0.000001427 0.000000334 0.000000307 29 6 0.000000888 0.000000244 0.000000214 30 6 0.000000750 0.000000206 0.000000110 31 6 0.000001620 0.000000389 0.000000292 32 1 -0.000001679 0.000000147 -0.000000824 33 1 -0.000000077 0.000000361 -0.000000328 34 1 -0.000000531 -0.000000761 0.000000401 35 1 -0.000002024 -0.000001405 0.000000307 36 1 -0.000000482 0.000000080 -0.000000271 37 1 0.000001648 0.000000214 0.000000508 38 1 0.000001912 0.000000334 0.000000517 39 1 0.000002203 0.000000434 0.000000558 40 1 0.000000620 0.000000259 0.000000039 41 1 0.000000332 0.000000178 -0.000000007 42 1 -0.000000772 0.000000519 -0.000000757 43 1 -0.000000137 0.000000684 -0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002203 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000022 Search for a local minimum. Step number 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= -2.59D-11 DEPred=-3.31D-12 R= 7.82D+00 Trust test= 7.82D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-6.03200259D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 -0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 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0.00000 -0.00000 -0.00000 0.00938 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D29 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 -0.00000 -0.00000 1.14619 D31 -0.96776 -0.00000 0.00000 -0.00000 -0.00000 -0.96776 D32 -3.01125 -0.00000 0.00000 -0.00000 -0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 -0.00000 -0.00000 -3.04700 D34 1.12223 -0.00000 0.00000 -0.00000 -0.00000 1.12223 D35 -0.92126 -0.00000 0.00000 -0.00000 -0.00000 -0.92126 D36 -0.95802 -0.00000 0.00000 -0.00000 -0.00000 -0.95802 D37 -3.07197 0.00000 0.00000 -0.00000 -0.00000 -3.07197 D38 1.16773 0.00000 0.00000 -0.00000 -0.00000 1.16773 D39 -0.04576 -0.00000 0.00000 0.00000 0.00000 -0.04576 D40 -3.12752 -0.00000 0.00000 0.00000 0.00000 -3.12752 D41 1.99850 -0.00000 0.00000 0.00000 0.00000 1.99850 D42 -1.08325 -0.00000 0.00000 0.00000 0.00000 -1.08325 D43 -2.17921 0.00000 0.00000 0.00000 0.00000 -2.17921 D44 1.02222 -0.00000 0.00000 0.00000 0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00001 -0.00001 0.09491 D46 -3.03436 0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00001 -0.00001 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22541 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 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D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.041076D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197585 5.351219 7.723074 2 9 0 -0.351444 7.412389 1.488954 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744503 5.923782 5.048024 5 1 0 1.798216 5.735785 4.992919 6 7 0 5.145897 6.096524 1.610931 7 7 0 4.904096 8.155168 2.515772 8 7 0 4.750341 7.200305 3.458160 9 7 0 1.890980 7.721232 8.747829 10 7 0 -0.116462 9.160989 15.935329 11 6 0 5.139596 7.442889 1.429932 12 6 0 4.892687 5.982992 2.900740 13 6 0 4.428730 7.546258 4.818430 14 6 0 2.933033 7.315288 5.139482 15 6 0 2.023391 8.094936 4.132477 16 6 0 1.200374 7.391783 3.247524 17 6 0 0.433760 8.101278 2.335456 18 6 0 0.406885 9.497972 2.325295 19 6 0 1.252951 10.178779 3.177283 20 6 0 2.057617 9.486813 4.038908 21 6 0 2.582352 7.838043 6.474528 22 6 0 2.215818 7.116936 7.596726 23 6 0 1.756138 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061409 6.429075 12.131476 27 6 0 0.705786 6.899093 13.385335 28 6 0 0.549584 8.275699 13.592401 29 6 0 0.753420 9.173305 12.535713 30 6 0 1.108311 8.692877 11.286398 31 6 0 0.182255 8.764377 14.884820 32 1 0 5.319719 7.913511 0.472836 33 1 0 4.804474 5.067714 3.467806 34 1 0 1.182468 6.309113 3.206036 35 1 0 -0.322595 9.997905 1.688771 36 1 0 2.599811 8.915537 6.602660 37 1 0 1.593524 4.616947 9.948375 38 1 0 1.182664 5.360137 11.993174 39 1 0 0.549767 6.207024 14.205484 40 1 0 0.632168 10.238555 12.699468 41 1 0 1.267607 9.378798 10.462040 42 1 0 4.684206 8.594216 4.960699 43 1 0 5.018561 6.927912 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043453 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653948 5.607055 4.196444 4.772310 7 N 6.504101 5.406180 3.606370 4.006898 4.651469 8 N 5.303318 5.472748 3.704694 2.860169 3.635292 9 N 2.600210 7.603626 4.751535 4.200939 4.248524 10 N 9.343998 14.553713 11.586847 11.713157 11.624730 11 C 7.254939 5.491442 4.846733 4.597254 5.174350 12 C 5.560362 5.615801 4.974266 3.037932 3.743538 13 C 4.270031 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633507 2.789473 2.479143 17 C 6.300819 1.344499 4.095220 4.176008 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631968 4.189152 2.863390 2.976873 23 C 1.686710 8.355095 6.609419 4.428839 4.357954 24 C 2.559288 8.494375 6.074201 4.894456 4.864182 25 C 3.990160 9.714679 7.077527 6.353435 6.299853 26 C 4.678320 10.780832 8.432083 7.298180 7.209891 27 C 6.056614 11.954292 9.446303 8.638191 8.542794 28 C 6.761471 12.167604 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095700 8.401743 8.354752 30 C 5.005045 9.988015 6.893927 7.018712 6.987720 31 C 8.185463 13.474492 10.544045 10.554461 10.470597 32 H 8.299337 5.783226 5.418801 5.614543 6.129814 33 H 4.998355 5.999738 5.571272 2.733756 3.436550 34 H 4.727753 2.553131 4.533223 2.445680 1.975045 35 H 8.022207 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119167 7.677192 5.200578 5.084313 38 H 4.389066 10.812209 8.817690 7.140879 7.037299 39 H 6.743096 12.805282 10.473009 9.421049 9.308708 40 H 7.148502 11.603031 8.227710 9.034590 9.001417 41 H 4.958647 9.327613 5.952221 6.590138 6.592751 42 H 4.932649 6.229567 2.322682 3.301710 4.062094 43 H 3.922625 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565081 14.363224 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798542 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369096 15 C 4.483512 3.303910 2.948105 4.632350 12.042539 16 C 4.463550 3.851723 3.561362 5.553272 12.878064 17 C 5.171867 4.474296 4.550285 6.586840 13.652189 18 C 5.876937 4.697266 5.042645 6.827026 13.624260 19 C 5.854340 4.226519 4.602384 6.121895 12.871632 20 C 5.189085 3.492229 3.579965 5.031797 12.097835 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742131 5.841306 4.853709 1.340050 8.896628 23 C 8.464713 7.974433 6.819446 2.304577 7.768995 24 C 8.872235 8.023580 7.007089 1.339337 6.856053 25 C 10.294593 9.331484 8.370363 2.436388 5.385378 26 C 11.290505 10.497972 9.456714 3.715767 4.829081 27 C 12.609333 11.719682 10.723711 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893298 10.112867 4.213148 3.509165 30 C 10.800824 9.571886 8.762047 2.828603 4.830296 31 C 14.420517 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762599 13.109360 35 H 6.717978 5.603384 6.057391 7.740379 14.272608 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182672 8.872570 7.665646 3.341613 7.708177 38 H 11.137345 10.558523 9.431915 4.075382 5.628036 39 H 13.407438 12.625562 11.581728 5.820453 3.487425 40 H 12.668300 11.238218 10.563716 4.851492 3.491760 41 H 10.205713 8.824087 8.119705 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992087 43 H 3.978746 3.228538 2.077084 4.578325 11.842980 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968773 4.736348 3.837539 2.399219 18 C 5.236754 5.727882 5.118608 4.366369 2.801340 19 C 5.064025 5.561365 4.439494 3.856486 2.418341 20 C 4.525812 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577741 2.567447 3.604793 23 C 8.823938 7.182668 5.640567 4.728964 5.828510 24 C 9.024814 7.610191 5.689058 4.789557 5.745715 25 C 10.388016 9.035296 7.007983 6.158270 7.019673 26 C 11.497064 10.004208 8.128198 7.292210 8.227059 27 C 12.762681 11.326788 9.363280 8.551487 9.422394 28 C 13.026413 11.765657 9.620938 8.834877 9.575748 29 C 12.065291 10.961037 8.701244 7.931404 8.566801 30 C 10.722110 9.590841 7.360335 6.558348 7.236953 31 C 14.399846 13.173551 10.993115 10.229284 10.929356 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483175 3.737015 3.829956 2.795546 2.180507 35 H 6.035780 6.692351 6.195194 5.450042 3.885440 36 H 5.947799 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552526 5.674572 6.790130 38 H 11.470712 9.839948 8.172700 7.338903 8.365196 39 H 13.631163 12.112324 10.244838 9.439311 10.353804 40 H 12.455324 11.501170 9.152766 8.425726 8.940019 41 H 10.015938 9.046876 6.723187 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474620 5.641420 6.060491 5.462002 4.277781 23 C 6.407852 7.592256 8.189988 7.757743 6.643653 24 C 6.517462 7.594279 7.959655 7.360595 6.286516 25 C 7.820765 8.806673 9.051006 8.393174 7.398449 26 C 8.937043 9.957521 10.296005 9.709508 8.708149 27 C 10.161819 11.118411 11.365210 10.735923 9.791805 28 C 10.402948 11.258892 11.334108 10.610896 9.747317 29 C 9.468054 10.261416 10.221454 9.425535 8.602029 30 C 8.144005 8.995797 9.024497 8.245397 7.352389 31 C 11.762110 12.569387 12.582936 11.841171 11.030535 32 H 4.994005 5.232323 5.484346 5.383686 5.082662 33 H 4.294107 5.439474 6.345968 6.230627 5.234484 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891403 2.682006 37 H 7.263311 8.452346 9.129286 8.769130 7.671557 38 H 8.978546 10.067086 10.544733 10.047098 9.003630 39 H 11.041007 12.020783 12.328408 11.742679 10.788415 40 H 9.887680 10.583953 10.403013 9.542586 8.809218 41 H 7.483448 8.268538 8.183011 7.328565 6.472435 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359710 33 H 4.653270 5.286627 6.634089 7.234621 8.680102 34 H 3.870445 4.582417 6.217925 6.558613 7.926468 35 H 6.000600 7.046095 9.119501 8.855517 9.882823 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746347 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112926 5.920514 7.114296 43 H 2.777341 3.505475 5.240662 5.412079 6.726023 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500426 13.749547 13.964539 12.959597 11.630842 33 H 9.535356 10.886256 11.441271 10.746806 9.377302 34 H 8.927067 10.207518 10.589834 9.768856 8.424967 35 H 11.122145 12.143715 12.059151 10.931328 9.791070 36 H 6.254357 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320610 9.469729 9.576160 8.553786 7.267133 43 H 7.738704 8.987944 9.342329 8.528648 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859954 4.163398 0.000000 34 H 11.975923 5.211652 3.837776 0.000000 35 H 13.263189 6.136685 7.332025 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702228 7.246459 6.963586 10.042275 38 H 4.577257 12.504124 9.267412 8.838232 11.399799 39 H 2.671444 14.637286 11.605959 11.018103 13.107247 40 H 2.674208 13.299229 11.374063 10.289247 11.054635 41 H 4.595268 10.878919 8.945064 7.879074 8.937690 42 H 10.898839 4.583465 3.831372 4.534612 6.143608 43 H 10.716426 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109038 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495632 10.404726 8.888836 43 H 3.319245 6.071375 7.703015 9.812207 9.057405 41 42 43 41 H 0.000000 42 H 6.523302 0.000000 43 H 6.685859 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278428254 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 927 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 3290 2803. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000913 0.000000087 0.000000280 2 9 -0.000001270 -0.000001444 0.000000647 3 9 -0.000001286 -0.000000008 -0.000000516 4 8 0.000000028 -0.000000112 0.000000083 5 1 0.000000124 -0.000000343 0.000000327 6 7 -0.000000785 0.000000232 -0.000000513 7 7 -0.000001253 0.000000265 -0.000000746 8 7 -0.000000715 0.000000362 -0.000000545 9 7 0.000000428 0.000000134 0.000000070 10 7 0.000001737 0.000000452 0.000000375 11 6 -0.000001330 0.000000233 -0.000000743 12 6 -0.000000555 0.000000306 -0.000000495 13 6 -0.000000460 0.000000407 -0.000000552 14 6 -0.000000340 0.000000036 -0.000000159 15 6 -0.000000840 -0.000000360 -0.000000048 16 6 -0.000000852 -0.000000750 0.000000251 17 6 -0.000001294 -0.000001134 0.000000348 18 6 -0.000001720 -0.000001119 0.000000181 19 6 -0.000001660 -0.000000717 -0.000000072 20 6 -0.000001310 -0.000000420 -0.000000242 21 6 -0.000000195 0.000000073 -0.000000104 22 6 0.000000284 0.000000136 0.000000004 23 6 0.000001191 0.000000193 0.000000379 24 6 0.000000933 0.000000195 0.000000203 25 6 0.000001100 0.000000231 0.000000262 26 6 0.000001635 0.000000313 0.000000430 27 6 0.000001806 0.000000339 0.000000436 28 6 0.000001427 0.000000372 0.000000324 29 6 0.000000899 0.000000294 0.000000115 30 6 0.000000722 0.000000264 0.000000135 31 6 0.000001591 0.000000398 0.000000320 32 1 -0.000001672 0.000000147 -0.000000811 33 1 -0.000000077 0.000000376 -0.000000334 34 1 -0.000000510 -0.000000766 0.000000400 35 1 -0.000002005 -0.000001410 0.000000298 36 1 -0.000000473 0.000000086 -0.000000279 37 1 0.000001650 0.000000218 0.000000516 38 1 0.000001929 0.000000353 0.000000523 39 1 0.000002210 0.000000430 0.000000569 40 1 0.000000614 0.000000264 0.000000038 41 1 0.000000326 0.000000173 -0.000000005 42 1 -0.000000793 0.000000516 -0.000000735 43 1 -0.000000153 0.000000701 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002210 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000012 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= 4.73D-11 DEPred=-3.04D-12 R=-1.56D+01 Trust test=-1.56D+01 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.16222633D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 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0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 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0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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=-1.019619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197577 5.351219 7.723073 2 9 0 -0.351437 7.412396 1.488943 3 9 0 2.969389 10.153668 4.811160 4 8 0 2.744495 5.923782 5.048023 5 1 0 1.798208 5.735787 4.992918 6 7 0 5.145897 6.096523 1.610934 7 7 0 4.904099 8.155166 2.515777 8 7 0 4.750339 7.200302 3.458163 9 7 0 1.890976 7.721232 8.747830 10 7 0 -0.116453 9.160988 15.935333 11 6 0 5.139600 7.442888 1.429937 12 6 0 4.892682 5.982990 2.900741 13 6 0 4.428726 7.546254 4.818433 14 6 0 2.933027 7.315287 5.139482 15 6 0 2.023391 8.094938 4.132474 16 6 0 1.200375 7.391786 3.247518 17 6 0 0.433765 8.101283 2.335448 18 6 0 0.406894 9.497977 2.325286 19 6 0 1.252958 10.178782 3.177278 20 6 0 2.057620 9.486815 4.038905 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756132 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061428 6.429076 12.131482 27 6 0 0.705807 6.899093 13.385341 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753405 9.173303 12.535711 30 6 0 1.108294 8.692876 11.286395 31 6 0 0.182262 8.764375 14.884824 32 1 0 5.319727 7.913511 0.472842 33 1 0 4.804466 5.067711 3.467807 34 1 0 1.182467 6.309116 3.206031 35 1 0 -0.322582 9.997911 1.688759 36 1 0 2.599806 8.915537 6.602659 37 1 0 1.593518 4.616948 9.948375 38 1 0 1.182698 5.360140 11.993183 39 1 0 0.549804 6.207025 14.205494 40 1 0 0.632140 10.238553 12.699463 41 1 0 1.267576 9.378796 10.462034 42 1 0 4.684204 8.594211 4.960704 43 1 0 5.018554 6.927905 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043459 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653944 5.607054 4.196446 4.772313 7 N 6.504100 5.406178 3.606369 4.006899 4.651472 8 N 5.303316 5.472745 3.704693 2.860170 3.635293 9 N 2.600210 7.603633 4.751535 4.200939 4.248524 10 N 9.343997 14.553727 11.586849 11.713157 11.624731 11 C 7.254939 5.491439 4.846732 4.597256 5.174353 12 C 5.560361 5.615796 4.974265 3.037933 3.743539 13 C 4.270028 5.826953 2.988030 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300825 1.344499 4.095220 4.176008 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631973 4.189152 2.863390 2.976874 23 C 1.686710 8.355104 6.609419 4.428839 4.357956 24 C 2.559288 8.494384 6.074201 4.894456 4.864183 25 C 3.990160 9.714690 7.077527 6.353435 6.299854 26 C 4.678320 10.780851 8.432082 7.298179 7.209895 27 C 6.056614 11.954311 9.446303 8.638191 8.542798 28 C 6.761471 12.167617 9.300132 9.129927 9.053251 29 C 6.313117 11.240665 8.095702 8.401743 8.354751 30 C 5.005044 9.988019 6.893929 7.018712 6.987719 31 C 8.185463 13.474506 10.544046 10.554461 10.470598 32 H 8.299338 5.783224 5.418800 5.614546 6.129817 33 H 4.998354 5.999732 5.571271 2.733757 3.436550 34 H 4.727758 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119176 7.677192 5.200578 5.084314 38 H 4.389065 10.812233 8.817688 7.140878 7.037305 39 H 6.743096 12.805305 10.473008 9.421049 9.308713 40 H 7.148502 11.603032 8.227714 9.034590 9.001414 41 H 4.958647 9.327610 5.952224 6.590138 6.592747 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922620 6.719988 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878073 17 C 5.171863 4.474295 4.550282 6.586846 13.652201 18 C 5.876932 4.697263 5.042642 6.827033 13.624273 19 C 5.854336 4.226516 4.602382 6.121901 12.871642 20 C 5.189082 3.492228 3.579964 5.031801 12.097841 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853707 1.340050 8.896628 23 C 8.464712 7.974432 6.819444 2.304578 7.768995 24 C 8.872234 8.023578 7.007087 1.339337 6.856052 25 C 10.294591 9.331481 8.370361 2.436388 5.385378 26 C 11.290501 10.497966 9.456708 3.715767 4.829081 27 C 12.609329 11.719676 10.723705 4.856651 3.506385 28 C 13.016546 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893298 10.112868 4.213149 3.509165 30 C 10.800826 9.571887 8.762048 2.828604 4.830296 31 C 14.420515 13.253687 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588493 14.014620 34 H 4.277652 4.211282 3.686122 5.762603 13.109367 35 H 6.717972 5.603380 6.057388 7.740387 14.272625 36 H 6.272698 4.752951 4.177880 2.555496 9.723020 37 H 9.182672 8.872568 7.665644 3.341613 7.708175 38 H 11.137338 10.558514 9.431905 4.075382 5.628036 39 H 13.407432 12.625555 11.581719 5.820453 3.487425 40 H 12.668303 11.238221 10.563719 4.851493 3.491760 41 H 10.205717 8.824091 8.119710 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992082 43 H 3.978746 3.228537 2.077084 4.578322 11.842974 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769659 2.560710 1.565043 0.000000 16 C 4.338629 3.967127 3.593589 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837539 2.399219 18 C 5.236750 5.727878 5.118607 4.366369 2.801340 19 C 5.064020 5.561362 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182667 5.640563 4.728964 5.828513 24 C 9.024812 7.610189 5.689054 4.789557 5.745719 25 C 10.388014 9.035295 7.007979 6.158270 7.019678 26 C 11.497059 10.004203 8.128190 7.292209 8.227065 27 C 12.762677 11.326783 9.363272 8.551487 9.422400 28 C 13.026411 11.765655 9.620934 8.834878 9.575753 29 C 12.065291 10.961038 8.701245 7.931405 8.566804 30 C 10.722111 9.590843 7.360336 6.558349 7.236955 31 C 14.399844 13.173549 10.993112 10.229284 10.929361 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483174 3.737012 3.829954 2.795546 2.180507 35 H 6.035774 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900614 6.552523 5.674573 6.790133 38 H 11.470705 9.839940 8.172689 7.338901 8.365203 39 H 13.631157 12.112317 10.244828 9.439310 10.353811 40 H 12.455327 11.501174 9.152769 8.425727 8.940021 41 H 10.015942 9.046881 6.723193 5.946542 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670940 4.970330 4.256547 2.987648 22 C 4.474623 5.641424 6.060495 5.462006 4.277783 23 C 6.407858 7.592263 8.189995 7.757749 6.643656 24 C 6.517468 7.594287 7.959663 7.360601 6.286519 25 C 7.820772 8.806683 9.051016 8.393181 7.398454 26 C 8.937054 9.957536 10.296020 9.709519 8.708155 27 C 10.161831 11.118427 11.365226 10.735935 9.791811 28 C 10.402956 11.258903 11.334119 10.610905 9.747323 29 C 9.468057 10.261421 10.221460 9.425541 8.602033 30 C 8.144008 8.995801 9.024501 8.245401 7.352392 31 C 11.762119 12.569398 12.582949 11.841181 11.030541 32 H 4.994004 5.232321 5.484342 5.383682 5.082660 33 H 4.294103 5.439469 6.345963 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263317 8.452353 9.129294 8.769136 7.671560 38 H 8.978561 10.067105 10.544752 10.047111 9.003636 39 H 11.041021 12.020802 12.328427 11.742693 10.788422 40 H 9.887681 10.583955 10.403016 9.542589 8.809221 41 H 7.483446 8.268536 8.183009 7.328565 6.472435 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860510 10.016240 11.359708 33 H 4.653271 5.286627 6.634088 7.234620 8.680101 34 H 3.870446 4.582420 6.217931 6.558619 7.926474 35 H 6.000602 7.046100 9.119510 8.855527 9.882835 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950941 6.187927 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112921 5.920509 7.114292 43 H 2.777341 3.505473 5.240656 5.412074 6.726017 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500421 13.749543 13.964537 12.959598 11.630843 33 H 9.535351 10.886251 11.441269 10.746808 9.377304 34 H 8.927078 10.207529 10.589841 9.768859 8.424969 35 H 11.122164 12.143735 12.059165 10.931336 9.791075 36 H 6.254356 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268319 5.306644 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320600 9.469719 9.576155 8.553786 7.267134 43 H 7.738692 8.987933 9.342323 8.528648 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975931 5.211652 3.837772 0.000000 35 H 13.263205 6.136679 7.332020 4.263156 0.000000 36 H 8.629115 6.780611 5.430800 4.509918 5.818789 37 H 6.600100 10.702228 7.246458 6.963592 10.042284 38 H 4.577257 12.504118 9.267403 8.838246 11.399822 39 H 2.671444 14.637281 11.605952 11.018116 13.107271 40 H 2.674208 13.299231 11.374067 10.289247 11.054638 41 H 4.595268 10.878922 8.945070 7.879071 8.937688 42 H 10.898834 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512170 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541644 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495618 10.404714 8.888840 43 H 3.319246 6.071370 7.702997 9.812192 9.057410 41 42 43 41 H 0.000000 42 H 6.523309 0.000000 43 H 6.685867 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277431166 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2900 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1741 548. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000852 0.000000138 0.000000293 2 9 -0.000001280 -0.000001457 0.000000627 3 9 -0.000001299 -0.000000021 -0.000000524 4 8 0.000000049 -0.000000039 0.000000055 5 1 0.000000084 -0.000000358 0.000000318 6 7 -0.000000887 0.000000253 -0.000000537 7 7 -0.000001243 0.000000312 -0.000000759 8 7 -0.000000735 0.000000332 -0.000000596 9 7 0.000000406 0.000000121 0.000000001 10 7 0.000001727 0.000000451 0.000000369 11 6 -0.000001280 0.000000182 -0.000000692 12 6 -0.000000450 0.000000313 -0.000000479 13 6 -0.000000530 0.000000437 -0.000000532 14 6 -0.000000370 0.000000019 -0.000000090 15 6 -0.000000802 -0.000000451 0.000000002 16 6 -0.000000826 -0.000000755 0.000000270 17 6 -0.000001287 -0.000001112 0.000000353 18 6 -0.000001735 -0.000001191 0.000000153 19 6 -0.000001723 -0.000000557 -0.000000119 20 6 -0.000001219 -0.000000459 -0.000000162 21 6 -0.000000189 0.000000051 -0.000000127 22 6 0.000000340 0.000000120 0.000000064 23 6 0.000001265 0.000000173 0.000000324 24 6 0.000000913 0.000000224 0.000000218 25 6 0.000001102 0.000000266 0.000000249 26 6 0.000001622 0.000000324 0.000000429 27 6 0.000001778 0.000000465 0.000000464 28 6 0.000001416 0.000000362 0.000000350 29 6 0.000000889 0.000000230 0.000000218 30 6 0.000000744 0.000000232 0.000000124 31 6 0.000001638 0.000000358 0.000000216 32 1 -0.000001680 0.000000148 -0.000000812 33 1 -0.000000077 0.000000366 -0.000000324 34 1 -0.000000523 -0.000000768 0.000000402 35 1 -0.000002018 -0.000001404 0.000000306 36 1 -0.000000481 0.000000076 -0.000000278 37 1 0.000001646 0.000000211 0.000000513 38 1 0.000001914 0.000000337 0.000000516 39 1 0.000002203 0.000000432 0.000000551 40 1 0.000000624 0.000000255 0.000000032 41 1 0.000000334 0.000000174 -0.000000009 42 1 -0.000000773 0.000000523 -0.000000755 43 1 -0.000000141 0.000000686 -0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002203 RMS 0.000000774 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 0.000000022 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= -1.41D-11 DEPred=-1.02D-12 R= 1.38D+01 Trust test= 1.38D+01 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-5.97426519D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 -0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 -0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09584 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 -0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 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D81 0.06756 -0.00000 0.00000 -0.00003 -0.00003 0.06753 D82 -3.07372 -0.00000 0.00000 -0.00003 -0.00003 -3.07375 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.420274D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197590 5.351219 7.723075 2 9 0 -0.351448 7.412382 1.488961 3 9 0 2.969386 10.153668 4.811158 4 8 0 2.744509 5.923782 5.048025 5 1 0 1.798223 5.735782 4.992920 6 7 0 5.145898 6.096528 1.610929 7 7 0 4.904094 8.155172 2.515769 8 7 0 4.750343 7.200309 3.458158 9 7 0 1.890983 7.721232 8.747829 10 7 0 -0.116466 9.160991 15.935326 11 6 0 5.139594 7.442893 1.429930 12 6 0 4.892690 5.982996 2.900738 13 6 0 4.428733 7.546261 4.818428 14 6 0 2.933036 7.315288 5.139483 15 6 0 2.023392 8.094934 4.132479 16 6 0 1.200374 7.391779 3.247528 17 6 0 0.433756 8.101272 2.335461 18 6 0 0.406879 9.497966 2.325300 19 6 0 1.252945 10.178776 3.177286 20 6 0 2.057615 9.486811 4.038909 21 6 0 2.582355 7.838042 6.474529 22 6 0 2.215822 7.116936 7.596726 23 6 0 1.756141 5.499255 9.344247 24 6 0 1.640008 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067665 26 6 0 1.061391 6.429075 12.131472 27 6 0 0.705767 6.899093 13.385330 28 6 0 0.549582 8.275700 13.592400 29 6 0 0.753436 9.173307 12.535715 30 6 0 1.108328 8.692878 11.286401 31 6 0 0.182252 8.764378 14.884818 32 1 0 5.319714 7.913515 0.472833 33 1 0 4.804481 5.067718 3.467805 34 1 0 1.182469 6.309109 3.206040 35 1 0 -0.322604 9.997897 1.688777 36 1 0 2.599814 8.915537 6.602660 37 1 0 1.593529 4.616947 9.948375 38 1 0 1.182632 5.360135 11.993166 39 1 0 0.549735 6.207023 14.205476 40 1 0 0.632197 10.238558 12.699474 41 1 0 1.267637 9.378800 10.462046 42 1 0 4.684207 8.594220 4.960697 43 1 0 5.018566 6.927916 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043448 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439573 4.574098 0.966353 0.000000 6 N 6.826883 5.653951 5.607054 4.196444 4.772308 7 N 6.504102 5.406181 3.606369 4.006897 4.651468 8 N 5.303319 5.472749 3.704693 2.860169 3.635291 9 N 2.600210 7.603621 4.751534 4.200939 4.248524 10 N 9.343998 14.553705 11.586846 11.713156 11.624730 11 C 7.254940 5.491444 4.846732 4.597254 5.174349 12 C 5.560363 5.615803 4.974265 3.037932 3.743537 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950414 15 C 4.522245 3.618553 2.365142 2.464171 2.521241 16 C 5.018849 2.345450 3.633507 2.789473 2.479142 17 C 6.300816 1.344499 4.095220 4.176008 3.810433 18 C 7.038333 2.371536 3.629859 5.064834 4.817267 19 C 6.697899 3.616276 2.369882 4.881537 4.830533 20 C 5.540378 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800369 2.877276 2.392822 2.688777 22 C 1.770325 6.631965 4.189151 2.863390 2.976874 23 C 1.686710 8.355089 6.609419 4.428839 4.357954 24 C 2.559288 8.494369 6.074200 4.894456 4.864182 25 C 3.990160 9.714672 7.077527 6.353435 6.299853 26 C 4.678321 10.780818 8.432083 7.298179 7.209889 27 C 6.056614 11.954278 9.446303 8.638191 8.542792 28 C 6.761471 12.167597 9.300130 9.129927 9.053250 29 C 6.313117 11.240659 8.095698 8.401744 8.354754 30 C 5.005045 9.988015 6.893926 7.018712 6.987723 31 C 8.185463 13.474484 10.544044 10.554461 10.470597 32 H 8.299338 5.783228 5.418800 5.614543 6.129812 33 H 4.998357 5.999740 5.571271 2.733756 3.436549 34 H 4.727750 2.553131 4.533223 2.445681 1.975043 35 H 8.022203 2.593386 4.539904 6.106566 5.794903 36 H 3.757855 6.092565 2.208853 3.374674 3.653033 37 H 2.419919 9.119161 7.677191 5.200578 5.084312 38 H 4.389066 10.812190 8.817691 7.140878 7.037294 39 H 6.743096 12.805263 10.473009 9.421049 9.308704 40 H 7.148502 11.603035 8.227708 9.034590 9.001421 41 H 4.958648 9.327620 5.952219 6.590139 6.592757 42 H 4.932651 6.229568 2.322682 3.301710 4.062094 43 H 3.922628 6.719990 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363224 13.535503 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321026 13 C 3.592228 2.428781 1.439948 4.680917 12.118235 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483513 3.303911 2.948106 4.632348 12.042536 16 C 4.463551 3.851724 3.561363 5.553269 12.878059 17 C 5.171869 4.474298 4.550286 6.586836 13.652182 18 C 5.876938 4.697267 5.042646 6.827022 13.624253 19 C 5.854340 4.226520 4.602385 6.121892 12.871626 20 C 5.189085 3.492229 3.579965 5.031796 12.097832 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853709 1.340050 8.896628 23 C 8.464715 7.974435 6.819448 2.304577 7.768996 24 C 8.872236 8.023581 7.007091 1.339337 6.856052 25 C 10.294594 9.331485 8.370365 2.436388 5.385378 26 C 11.290509 10.497977 9.456719 3.715767 4.829081 27 C 12.609337 11.719686 10.723715 4.856651 3.506385 28 C 13.016549 11.902439 11.022963 5.057337 2.591653 29 C 12.170097 10.893296 10.112865 4.213148 3.509164 30 C 10.800822 9.571884 8.762045 2.828602 4.830296 31 C 14.420518 13.253690 12.404932 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588495 14.014624 34 H 4.277655 4.211284 3.686126 5.762596 13.109355 35 H 6.717980 5.603385 6.057392 7.740374 14.272599 36 H 6.272697 4.752951 4.177879 2.555495 9.723018 37 H 9.182674 8.872571 7.665648 3.341613 7.708178 38 H 11.137352 10.558530 9.431923 4.075383 5.628036 39 H 13.407443 12.625568 11.581734 5.820453 3.487425 40 H 12.668296 11.238214 10.563712 4.851491 3.491760 41 H 10.205709 8.824081 8.119700 2.464677 5.649777 42 H 4.203875 2.493749 2.050607 4.786082 11.992088 43 H 3.978746 3.228538 2.077084 4.578328 11.842983 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338632 3.967131 3.593591 2.566605 1.398186 17 C 4.837185 4.968775 4.736349 3.837539 2.399219 18 C 5.236755 5.727883 5.118608 4.366369 2.801340 19 C 5.064025 5.561366 4.439494 3.856486 2.418342 20 C 4.525812 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523020 3.577742 2.567447 3.604791 23 C 8.823939 7.182671 5.640569 4.728964 5.828508 24 C 9.024815 7.610193 5.689060 4.789557 5.745713 25 C 10.388017 9.035298 7.007985 6.158270 7.019671 26 C 11.497068 10.004213 8.128204 7.292211 8.227054 27 C 12.762685 11.326792 9.363285 8.551487 9.422389 28 C 13.026414 11.765658 9.620939 8.834877 9.575745 29 C 12.065289 10.961036 8.701242 7.931403 8.566800 30 C 10.722108 9.590840 7.360333 6.558347 7.236953 31 C 14.399846 13.173553 10.993117 10.229283 10.929353 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483176 3.737017 3.829957 2.795546 2.180507 35 H 6.035781 6.692352 6.195195 5.450042 3.885440 36 H 5.947798 5.249886 2.898852 2.193792 2.665980 37 H 9.650102 7.900617 6.552528 5.674572 6.790128 38 H 11.470719 9.839957 8.172710 7.338904 8.365190 39 H 13.631168 12.112330 10.244845 9.439311 10.353798 40 H 12.455320 11.501167 9.152761 8.425725 8.940019 41 H 10.015933 9.046871 6.723180 5.946539 6.502531 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538723 4.670937 4.970327 4.256545 2.987647 22 C 4.474617 5.641417 6.060488 5.462000 4.277780 23 C 6.407848 7.592251 8.189983 7.757740 6.643651 24 C 6.517458 7.594274 7.959649 7.360591 6.286514 25 C 7.820761 8.806668 9.051000 8.393170 7.398447 26 C 8.937034 9.957509 10.295994 9.709500 8.708145 27 C 10.161811 11.118400 11.365199 10.735915 9.791800 28 C 10.402943 11.258886 11.334101 10.610891 9.747314 29 C 9.468053 10.261415 10.221453 9.425533 8.602028 30 C 8.144005 8.995797 9.024496 8.245396 7.352388 31 C 11.762106 12.569380 12.582929 11.841166 11.030532 32 H 4.994006 5.232325 5.484348 5.383687 5.082662 33 H 4.294109 5.439475 6.345969 6.230628 5.234484 34 H 1.083613 2.128457 3.397949 3.870416 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941723 4.854258 4.841900 3.891403 2.682006 37 H 7.263307 8.452340 9.129281 8.769127 7.671554 38 H 8.978535 10.067071 10.544718 10.047088 9.003624 39 H 11.040996 12.020768 12.328394 11.742670 10.788410 40 H 9.887682 10.583956 10.403015 9.542586 8.809218 41 H 7.483452 8.268544 8.183016 7.328568 6.472436 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470384 5.546247 4.968858 3.756113 2.421038 30 C 5.104666 4.162192 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620882 5.694122 4.223440 32 H 6.596907 7.811436 9.860511 10.016242 11.359711 33 H 4.653271 5.286628 6.634092 7.234623 8.680105 34 H 3.870444 4.582415 6.217921 6.558609 7.926463 35 H 6.000599 7.046092 9.119495 8.855511 9.882816 36 H 1.085226 2.090594 4.460836 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941649 38 H 6.209236 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652970 3.404579 40 H 6.950938 6.187926 5.914541 4.624443 3.405366 41 H 4.472440 3.771624 4.066815 2.666870 2.148453 42 H 2.698383 3.901787 6.112928 5.920516 7.114299 43 H 2.777342 3.505477 5.240666 5.412083 6.726026 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500429 13.749550 13.964540 12.959595 11.630840 33 H 9.535362 10.886261 11.441273 10.746806 9.377301 34 H 8.927059 10.207510 10.589830 9.768856 8.424968 35 H 11.122132 12.143702 12.059142 10.931326 9.791069 36 H 6.254358 7.325167 7.312271 6.219060 4.920522 37 H 2.886674 4.220067 5.268322 5.306647 4.317285 38 H 1.084647 2.129298 3.385087 3.875415 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320616 9.469735 9.576162 8.553783 7.267130 43 H 7.738714 8.987952 9.342332 8.528646 7.203491 31 32 33 34 35 31 C 0.000000 32 H 15.323929 0.000000 33 H 12.859957 4.163398 0.000000 34 H 11.975919 5.211654 3.837778 0.000000 35 H 13.263180 6.136687 7.332026 4.263156 0.000000 36 H 8.629113 6.780611 5.430799 4.509918 5.818787 37 H 6.600102 10.702229 7.246461 6.963581 10.042269 38 H 4.577256 12.504130 9.267421 8.838220 11.399781 39 H 2.671444 14.637291 11.605966 11.018092 13.107229 40 H 2.674208 13.299225 11.374060 10.289249 11.054637 41 H 4.595267 10.878914 8.945060 7.879079 8.937696 42 H 10.898841 4.583465 3.831372 4.534613 6.143608 43 H 10.716429 5.131479 2.763152 4.512173 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611115 2.214122 0.000000 39 H 8.327165 4.662698 2.451956 0.000000 40 H 6.541639 6.332078 4.959925 4.304430 0.000000 41 H 4.109035 4.800553 4.301304 4.958711 2.479728 42 H 2.672823 7.088577 8.495643 10.404735 8.888830 43 H 3.319245 6.071379 7.703030 9.812219 9.057399 41 42 43 41 H 0.000000 42 H 6.523294 0.000000 43 H 6.685850 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5279314043 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.77D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3329 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2506 1725. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000923 0.000000065 0.000000247 2 9 -0.000001263 -0.000001433 0.000000659 3 9 -0.000001311 -0.000000035 -0.000000542 4 8 0.000000030 -0.000000121 0.000000083 5 1 0.000000122 -0.000000340 0.000000330 6 7 -0.000000782 0.000000220 -0.000000515 7 7 -0.000001255 0.000000254 -0.000000747 8 7 -0.000000718 0.000000369 -0.000000539 9 7 0.000000420 0.000000170 0.000000093 10 7 0.000001737 0.000000452 0.000000375 11 6 -0.000001332 0.000000252 -0.000000735 12 6 -0.000000558 0.000000308 -0.000000494 13 6 -0.000000450 0.000000413 -0.000000573 14 6 -0.000000321 0.000000023 -0.000000186 15 6 -0.000000871 -0.000000290 -0.000000075 16 6 -0.000000857 -0.000000763 0.000000252 17 6 -0.000001290 -0.000001124 0.000000340 18 6 -0.000001675 -0.000001029 0.000000228 19 6 -0.000001653 -0.000000928 -0.000000066 20 6 -0.000001329 -0.000000327 -0.000000259 21 6 -0.000000181 0.000000085 -0.000000141 22 6 0.000000277 0.000000121 0.000000015 23 6 0.000001181 0.000000196 0.000000414 24 6 0.000000930 0.000000169 0.000000227 25 6 0.000001100 0.000000229 0.000000262 26 6 0.000001637 0.000000312 0.000000419 27 6 0.000001814 0.000000290 0.000000423 28 6 0.000001431 0.000000373 0.000000309 29 6 0.000000906 0.000000321 0.000000076 30 6 0.000000724 0.000000258 0.000000130 31 6 0.000001573 0.000000421 0.000000384 32 1 -0.000001671 0.000000146 -0.000000812 33 1 -0.000000077 0.000000373 -0.000000332 34 1 -0.000000507 -0.000000767 0.000000402 35 1 -0.000002002 -0.000001421 0.000000300 36 1 -0.000000473 0.000000106 -0.000000276 37 1 0.000001648 0.000000211 0.000000520 38 1 0.000001933 0.000000355 0.000000527 39 1 0.000002212 0.000000427 0.000000581 40 1 0.000000608 0.000000272 0.000000043 41 1 0.000000321 0.000000176 -0.000000006 42 1 -0.000000796 0.000000513 -0.000000731 43 1 -0.000000153 0.000000697 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000023 Search for a local minimum. Step number 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= -1.86D-11 DEPred=-3.42D-12 R= 5.45D+00 Trust test= 5.45D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-6.15270877D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09584 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 -0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 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-3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 -0.00000 0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 -0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 -0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08478 0.00000 0.00000 -0.00000 -0.00000 0.08477 D72 -3.11467 -0.00000 0.00000 -0.00000 -0.00000 -3.11468 D73 -3.06895 0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 0.00000 0.00000 -0.00000 -0.00000 0.01479 D75 0.00538 0.00000 0.00000 0.00000 0.00000 0.00538 D76 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12867 -0.00000 0.00000 0.00000 0.00000 -3.12866 D78 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D79 -3.08504 0.00000 0.00000 0.00003 0.00003 -3.08502 D80 0.05687 0.00000 0.00000 0.00003 0.00003 0.05689 D81 0.06753 0.00000 0.00000 0.00003 0.00003 0.06756 D82 -3.07375 0.00000 0.00000 0.00003 0.00003 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.125104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197578 5.351219 7.723074 2 9 0 -0.351438 7.412395 1.488944 3 9 0 2.969389 10.153667 4.811160 4 8 0 2.744495 5.923782 5.048024 5 1 0 1.798208 5.735786 4.992918 6 7 0 5.145897 6.096525 1.610933 7 7 0 4.904099 8.155167 2.515777 8 7 0 4.750339 7.200303 3.458163 9 7 0 1.890976 7.721232 8.747830 10 7 0 -0.116453 9.160988 15.935333 11 6 0 5.139600 7.442890 1.429937 12 6 0 4.892683 5.982991 2.900741 13 6 0 4.428727 7.546254 4.818433 14 6 0 2.933027 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132474 16 6 0 1.200375 7.391785 3.247519 17 6 0 0.433765 8.101282 2.335448 18 6 0 0.406894 9.497976 2.325286 19 6 0 1.252958 10.178781 3.177277 20 6 0 2.057620 9.486814 4.038905 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061425 6.429076 12.131482 27 6 0 0.705805 6.899093 13.385341 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753407 9.173304 12.535712 30 6 0 1.108296 8.692876 11.286396 31 6 0 0.182261 8.764376 14.884823 32 1 0 5.319727 7.913513 0.472842 33 1 0 4.804466 5.067711 3.467805 34 1 0 1.182467 6.309115 3.206031 35 1 0 -0.322583 9.997910 1.688759 36 1 0 2.599806 8.915536 6.602659 37 1 0 1.593518 4.616948 9.948376 38 1 0 1.182693 5.360139 11.993182 39 1 0 0.549800 6.207025 14.205493 40 1 0 0.632144 10.238553 12.699464 41 1 0 1.267580 9.378796 10.462035 42 1 0 4.684204 8.594211 4.960705 43 1 0 5.018554 6.927905 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653944 5.607053 4.196446 4.772313 7 N 6.504100 5.406179 3.606367 4.006899 4.651472 8 N 5.303316 5.472745 3.704692 2.860170 3.635294 9 N 2.600210 7.603633 4.751535 4.200939 4.248524 10 N 9.343997 14.553727 11.586849 11.713157 11.624731 11 C 7.254940 5.491440 4.846730 4.597256 5.174354 12 C 5.560362 5.615796 4.974264 3.037933 3.743539 13 C 4.270028 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300825 1.344499 4.095220 4.176009 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881537 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631973 4.189152 2.863390 2.976874 23 C 1.686710 8.355103 6.609419 4.428839 4.357956 24 C 2.559289 8.494384 6.074201 4.894456 4.864183 25 C 3.990160 9.714689 7.077528 6.353435 6.299854 26 C 4.678320 10.780850 8.432083 7.298179 7.209895 27 C 6.056614 11.954309 9.446304 8.638191 8.542797 28 C 6.761471 12.167617 9.300132 9.129927 9.053251 29 C 6.313117 11.240666 8.095702 8.401743 8.354751 30 C 5.005045 9.988019 6.893929 7.018712 6.987719 31 C 8.185463 13.474505 10.544046 10.554461 10.470598 32 H 8.299338 5.783225 5.418798 5.614546 6.129818 33 H 4.998355 5.999732 5.571271 2.733757 3.436551 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119176 7.677192 5.200578 5.084314 38 H 4.389065 10.812231 8.817689 7.140878 7.037305 39 H 6.743096 12.805303 10.473008 9.421049 9.308712 40 H 7.148502 11.603033 8.227714 9.034590 9.001415 41 H 4.958647 9.327611 5.952224 6.590138 6.592748 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922620 6.719988 3.883142 2.526594 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935826 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483510 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878072 17 C 5.171862 4.474295 4.550282 6.586846 13.652201 18 C 5.876931 4.697263 5.042641 6.827033 13.624273 19 C 5.854334 4.226515 4.602381 6.121901 12.871642 20 C 5.189081 3.492227 3.579963 5.031801 12.097841 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841305 4.853708 1.340050 8.896628 23 C 8.464713 7.974432 6.819444 2.304578 7.768995 24 C 8.872235 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331481 8.370361 2.436388 5.385378 26 C 11.290502 10.497967 9.456708 3.715767 4.829081 27 C 12.609330 11.719676 10.723705 4.856651 3.506385 28 C 13.016547 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893298 10.112867 4.213149 3.509164 30 C 10.800826 9.571886 8.762048 2.828604 4.830296 31 C 14.420515 13.253686 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588494 14.014621 34 H 4.277652 4.211283 3.686123 5.762603 13.109367 35 H 6.717971 5.603380 6.057387 7.740387 14.272625 36 H 6.272697 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872568 7.665644 3.341613 7.708175 38 H 11.137340 10.558515 9.431906 4.075382 5.628036 39 H 13.407433 12.625555 11.581720 5.820453 3.487425 40 H 12.668302 11.238220 10.563718 4.851493 3.491760 41 H 10.205717 8.824090 8.119709 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992082 43 H 3.978746 3.228537 2.077084 4.578322 11.842974 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769658 2.560710 1.565043 0.000000 16 C 4.338630 3.967127 3.593590 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837539 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064019 5.561360 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689054 4.789557 5.745719 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497060 10.004204 8.128191 7.292209 8.227065 27 C 12.762677 11.326784 9.363273 8.551487 9.422400 28 C 13.026411 11.765655 9.620934 8.834877 9.575753 29 C 12.065291 10.961038 8.701244 7.931405 8.566804 30 C 10.722110 9.590843 7.360336 6.558349 7.236955 31 C 14.399844 13.173550 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483175 3.737012 3.829955 2.795546 2.180507 35 H 6.035773 6.692344 6.195193 5.450042 3.885440 36 H 5.947797 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900615 6.552523 5.674573 6.790133 38 H 11.470706 9.839942 8.172690 7.338901 8.365203 39 H 13.631158 12.112318 10.244829 9.439310 10.353811 40 H 12.455325 11.501173 9.152768 8.425727 8.940021 41 H 10.015941 9.046880 6.723192 5.946542 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670940 4.970330 4.256547 2.987649 22 C 4.474623 5.641424 6.060495 5.462006 4.277783 23 C 6.407857 7.592263 8.189995 7.757749 6.643656 24 C 6.517468 7.594287 7.959663 7.360601 6.286520 25 C 7.820772 8.806682 9.051016 8.393182 7.398454 26 C 8.937053 9.957535 10.296020 9.709518 8.708155 27 C 10.161830 11.118426 11.365225 10.735935 9.791811 28 C 10.402955 11.258903 11.334119 10.610905 9.747323 29 C 9.468058 10.261422 10.221461 9.425541 8.602033 30 C 8.144008 8.995801 9.024502 8.245401 7.352392 31 C 11.762118 12.569398 12.582949 11.841181 11.030541 32 H 4.994005 5.232321 5.484341 5.383681 5.082659 33 H 4.294103 5.439468 6.345962 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263317 8.452353 9.129294 8.769136 7.671560 38 H 8.978559 10.067104 10.544750 10.047110 9.003636 39 H 11.041020 12.020800 12.328426 11.742692 10.788422 40 H 9.887682 10.583955 10.403017 9.542590 8.809221 41 H 7.483447 8.268537 8.183011 7.328566 6.472436 42 H 4.064222 5.020079 5.104665 4.179106 2.923252 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811436 9.860510 10.016240 11.359708 33 H 4.653271 5.286627 6.634089 7.234621 8.680102 34 H 3.870446 4.582420 6.217930 6.558618 7.926474 35 H 6.000602 7.046100 9.119510 8.855527 9.882835 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698381 3.901783 6.112921 5.920509 7.114291 43 H 2.777341 3.505473 5.240656 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749543 13.964537 12.959597 11.630842 33 H 9.535353 10.886253 11.441270 10.746808 9.377305 34 H 8.927077 10.207528 10.589841 9.768859 8.424969 35 H 11.122164 12.143734 12.059165 10.931337 9.791076 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268319 5.306644 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320600 9.469719 9.576155 8.553785 7.267133 43 H 7.738693 8.987934 9.342324 8.528648 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859954 4.163398 0.000000 34 H 11.975930 5.211653 3.837771 0.000000 35 H 13.263205 6.136678 7.332019 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818789 37 H 6.600100 10.702229 7.246459 6.963591 10.042284 38 H 4.577257 12.504119 9.267405 8.838245 11.399821 39 H 2.671444 14.637281 11.605954 11.018115 13.107269 40 H 2.674208 13.299230 11.374067 10.289247 11.054639 41 H 4.595268 10.878921 8.945069 7.879072 8.937690 42 H 10.898834 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512170 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495619 10.404714 8.888839 43 H 3.319246 6.071370 7.702998 9.812194 9.057409 41 42 43 41 H 0.000000 42 H 6.523307 0.000000 43 H 6.685866 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277510060 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.55D-15 for 1762. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3020 2924. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1762. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1732 545. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000844 0.000000140 0.000000271 2 9 -0.000001281 -0.000001454 0.000000628 3 9 -0.000001303 -0.000000033 -0.000000527 4 8 0.000000071 -0.000000005 0.000000052 5 1 0.000000064 -0.000000362 0.000000320 6 7 -0.000000904 0.000000233 -0.000000578 7 7 -0.000001246 0.000000281 -0.000000732 8 7 -0.000000738 0.000000344 -0.000000638 9 7 0.000000392 0.000000169 0.000000032 10 7 0.000001731 0.000000442 0.000000346 11 6 -0.000001266 0.000000204 -0.000000676 12 6 -0.000000436 0.000000345 -0.000000424 13 6 -0.000000538 0.000000440 -0.000000551 14 6 -0.000000362 -0.000000013 -0.000000151 15 6 -0.000000831 -0.000000425 -0.000000013 16 6 -0.000000819 -0.000000759 0.000000275 17 6 -0.000001259 -0.000001072 0.000000371 18 6 -0.000001688 -0.000001105 0.000000196 19 6 -0.000001743 -0.000000775 -0.000000136 20 6 -0.000001246 -0.000000374 -0.000000181 21 6 -0.000000169 0.000000072 -0.000000164 22 6 0.000000342 0.000000065 0.000000086 23 6 0.000001273 0.000000177 0.000000346 24 6 0.000000900 0.000000191 0.000000244 25 6 0.000001102 0.000000274 0.000000246 26 6 0.000001629 0.000000337 0.000000401 27 6 0.000001786 0.000000410 0.000000453 28 6 0.000001431 0.000000334 0.000000295 29 6 0.000000895 0.000000269 0.000000177 30 6 0.000000752 0.000000199 0.000000103 31 6 0.000001603 0.000000411 0.000000353 32 1 -0.000001679 0.000000144 -0.000000819 33 1 -0.000000078 0.000000359 -0.000000325 34 1 -0.000000528 -0.000000765 0.000000403 35 1 -0.000002016 -0.000001419 0.000000313 36 1 -0.000000484 0.000000102 -0.000000269 37 1 0.000001645 0.000000203 0.000000513 38 1 0.000001916 0.000000335 0.000000520 39 1 0.000002205 0.000000432 0.000000570 40 1 0.000000614 0.000000268 0.000000043 41 1 0.000000328 0.000000179 -0.000000008 42 1 -0.000000773 0.000000522 -0.000000754 43 1 -0.000000138 0.000000678 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002205 RMS 0.000000773 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 0.000000012 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= 5.46D-12 DEPred=-3.13D-12 R=-1.75D+00 Trust test=-1.75D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.25020511D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 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2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 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0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00000 -0.00000 0.09491 D46 -3.03436 0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00000 -0.00000 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00000 -0.00000 2.22541 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 -0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00000 -0.00000 -3.12866 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00002 -0.00002 -3.08503 D80 0.05689 -0.00000 0.00000 -0.00002 -0.00002 0.05688 D81 0.06756 -0.00000 0.00000 -0.00002 -0.00002 0.06754 D82 -3.07372 -0.00000 0.00000 -0.00002 -0.00002 -3.07373 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.068979D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197585 5.351219 7.723074 2 9 0 -0.351445 7.412388 1.488955 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744504 5.923782 5.048024 5 1 0 1.798217 5.735784 4.992920 6 7 0 5.145897 6.096526 1.610931 7 7 0 4.904096 8.155169 2.515772 8 7 0 4.750341 7.200306 3.458159 9 7 0 1.890981 7.721232 8.747829 10 7 0 -0.116462 9.160990 15.935329 11 6 0 5.139596 7.442891 1.429932 12 6 0 4.892687 5.982993 2.900739 13 6 0 4.428731 7.546258 4.818429 14 6 0 2.933033 7.315287 5.139482 15 6 0 2.023391 8.094936 4.132477 16 6 0 1.200374 7.391782 3.247524 17 6 0 0.433759 8.101277 2.335457 18 6 0 0.406885 9.497971 2.325295 19 6 0 1.252950 10.178778 3.177283 20 6 0 2.057617 9.486813 4.038908 21 6 0 2.582352 7.838042 6.474528 22 6 0 2.215818 7.116936 7.596726 23 6 0 1.756138 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061406 6.429075 12.131476 27 6 0 0.705783 6.899093 13.385334 28 6 0 0.549584 8.275699 13.592401 29 6 0 0.753423 9.173305 12.535713 30 6 0 1.108314 8.692877 11.286398 31 6 0 0.182255 8.764377 14.884820 32 1 0 5.319718 7.913513 0.472836 33 1 0 4.804475 5.067715 3.467805 34 1 0 1.182468 6.309112 3.206037 35 1 0 -0.322596 9.997903 1.688771 36 1 0 2.599811 8.915537 6.602660 37 1 0 1.593525 4.616947 9.948375 38 1 0 1.182659 5.360137 11.993173 39 1 0 0.549762 6.207024 14.205483 40 1 0 0.632173 10.238556 12.699469 41 1 0 1.267612 9.378798 10.462041 42 1 0 4.684206 8.594217 4.960699 43 1 0 5.018561 6.927912 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043452 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653949 5.607054 4.196444 4.772310 7 N 6.504101 5.406180 3.606368 4.006898 4.651469 8 N 5.303318 5.472748 3.704693 2.860169 3.635292 9 N 2.600210 7.603625 4.751535 4.200939 4.248524 10 N 9.343998 14.553713 11.586848 11.713157 11.624730 11 C 7.254940 5.491443 4.846732 4.597254 5.174351 12 C 5.560362 5.615801 4.974265 3.037932 3.743538 13 C 4.270031 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633507 2.789473 2.479143 17 C 6.300819 1.344499 4.095220 4.176008 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392823 2.688777 22 C 1.770325 6.631968 4.189152 2.863390 2.976873 23 C 1.686710 8.355094 6.609419 4.428839 4.357954 24 C 2.559289 8.494374 6.074201 4.894456 4.864182 25 C 3.990160 9.714678 7.077527 6.353436 6.299853 26 C 4.678321 10.780831 8.432083 7.298180 7.209891 27 C 6.056614 11.954290 9.446304 8.638192 8.542794 28 C 6.761471 12.167604 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095700 8.401743 8.354752 30 C 5.005045 9.988016 6.893928 7.018712 6.987721 31 C 8.185463 13.474491 10.544045 10.554461 10.470597 32 H 8.299338 5.783227 5.418800 5.614544 6.129814 33 H 4.998356 5.999738 5.571271 2.733757 3.436550 34 H 4.727753 2.553131 4.533223 2.445680 1.975045 35 H 8.022207 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119166 7.677192 5.200578 5.084313 38 H 4.389066 10.812207 8.817691 7.140879 7.037298 39 H 6.743096 12.805279 10.473009 9.421049 9.308707 40 H 7.148502 11.603032 8.227710 9.034590 9.001417 41 H 4.958647 9.327615 5.952221 6.590138 6.592752 42 H 4.932649 6.229567 2.322682 3.301710 4.062094 43 H 3.922625 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565081 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483512 3.303910 2.948105 4.632350 12.042539 16 C 4.463550 3.851724 3.561362 5.553272 12.878064 17 C 5.171867 4.474297 4.550285 6.586839 13.652189 18 C 5.876936 4.697266 5.042644 6.827026 13.624260 19 C 5.854339 4.226518 4.602384 6.121895 12.871632 20 C 5.189084 3.492228 3.579965 5.031798 12.097835 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841306 4.853709 1.340050 8.896628 23 C 8.464714 7.974434 6.819447 2.304577 7.768995 24 C 8.872236 8.023580 7.007090 1.339337 6.856052 25 C 10.294593 9.331484 8.370364 2.436388 5.385378 26 C 11.290506 10.497973 9.456715 3.715767 4.829081 27 C 12.609334 11.719682 10.723711 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893297 10.112867 4.213148 3.509164 30 C 10.800824 9.571885 8.762047 2.828603 4.830296 31 C 14.420517 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014623 34 H 4.277654 4.211283 3.686124 5.762598 13.109359 35 H 6.717977 5.603384 6.057391 7.740379 14.272608 36 H 6.272697 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872570 7.665647 3.341613 7.708177 38 H 11.137346 10.558524 9.431916 4.075383 5.628036 39 H 13.407439 12.625563 11.581729 5.820453 3.487425 40 H 12.668299 11.238217 10.563715 4.851492 3.491760 41 H 10.205712 8.824085 8.119704 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786080 11.992086 43 H 3.978746 3.228538 2.077084 4.578326 11.842980 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968773 4.736349 3.837539 2.399219 18 C 5.236753 5.727881 5.118608 4.366369 2.801340 19 C 5.064023 5.561364 4.439494 3.856486 2.418341 20 C 4.525811 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577741 2.567447 3.604793 23 C 8.823938 7.182669 5.640567 4.728964 5.828510 24 C 9.024814 7.610191 5.689058 4.789557 5.745715 25 C 10.388016 9.035297 7.007983 6.158270 7.019673 26 C 11.497064 10.004210 8.128199 7.292210 8.227058 27 C 12.762682 11.326789 9.363280 8.551487 9.422393 28 C 13.026413 11.765657 9.620938 8.834877 9.575748 29 C 12.065290 10.961037 8.701244 7.931404 8.566801 30 C 10.722109 9.590841 7.360335 6.558348 7.236953 31 C 14.399846 13.173552 10.993115 10.229284 10.929355 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483176 3.737016 3.829956 2.795546 2.180507 35 H 6.035779 6.692350 6.195194 5.450042 3.885440 36 H 5.947798 5.249886 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552526 5.674572 6.790130 38 H 11.470714 9.839950 8.172702 7.338903 8.365196 39 H 13.631164 12.112325 10.244839 9.439311 10.353803 40 H 12.455323 11.501170 9.152765 8.425726 8.940019 41 H 10.015937 9.046875 6.723186 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474619 5.641420 6.060491 5.462002 4.277781 23 C 6.407851 7.592255 8.189987 7.757743 6.643653 24 C 6.517462 7.594279 7.959654 7.360595 6.286516 25 C 7.820765 8.806673 9.051006 8.393174 7.398449 26 C 8.937041 9.957519 10.296004 9.709507 8.708149 27 C 10.161818 11.118410 11.365209 10.735923 9.791805 28 C 10.402947 11.258892 11.334107 10.610896 9.747317 29 C 9.468054 10.261416 10.221455 9.425535 8.602030 30 C 8.144005 8.995798 9.024497 8.245397 7.352389 31 C 11.762110 12.569386 12.582936 11.841171 11.030535 32 H 4.994006 5.232323 5.484346 5.383685 5.082661 33 H 4.294107 5.439473 6.345967 6.230626 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891403 2.682006 37 H 7.263311 8.452345 9.129286 8.769130 7.671557 38 H 8.978545 10.067084 10.544731 10.047097 9.003629 39 H 11.041006 12.020781 12.328406 11.742678 10.788415 40 H 9.887681 10.583954 10.403014 9.542587 8.809218 41 H 7.483449 8.268540 8.183012 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016241 11.359710 33 H 4.653271 5.286628 6.634090 7.234622 8.680103 34 H 3.870444 4.582416 6.217925 6.558612 7.926467 35 H 6.000600 7.046095 9.119500 8.855517 9.882823 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158388 6.875999 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112926 5.920514 7.114296 43 H 2.777341 3.505476 5.240662 5.412080 6.726023 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500426 13.749547 13.964539 12.959596 11.630841 33 H 9.535358 10.886257 11.441272 10.746807 9.377303 34 H 8.927066 10.207517 10.589833 9.768856 8.424967 35 H 11.122144 12.143714 12.059150 10.931329 9.791070 36 H 6.254357 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320610 9.469729 9.576160 8.553785 7.267132 43 H 7.738705 8.987945 9.342329 8.528647 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975923 5.211653 3.837776 0.000000 35 H 13.263189 6.136684 7.332024 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702229 7.246460 6.963585 10.042275 38 H 4.577257 12.504125 9.267414 8.838230 11.399797 39 H 2.671444 14.637287 11.605961 11.018101 13.107245 40 H 2.674208 13.299228 11.374063 10.289247 11.054636 41 H 4.595268 10.878917 8.945064 7.879075 8.937691 42 H 10.898839 4.583465 3.831372 4.534613 6.143608 43 H 10.716426 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109038 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495634 10.404727 8.888835 43 H 3.319245 6.071376 7.703017 9.812209 9.057404 41 42 43 41 H 0.000000 42 H 6.523300 0.000000 43 H 6.685857 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278527742 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000015 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1711 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1199 797. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000901 0.000000101 0.000000278 2 9 -0.000001270 -0.000001444 0.000000647 3 9 -0.000001273 -0.000000002 -0.000000504 4 8 0.000000041 -0.000000082 0.000000080 5 1 0.000000110 -0.000000349 0.000000326 6 7 -0.000000807 0.000000245 -0.000000527 7 7 -0.000001250 0.000000276 -0.000000747 8 7 -0.000000723 0.000000356 -0.000000549 9 7 0.000000426 0.000000138 0.000000062 10 7 0.000001738 0.000000447 0.000000364 11 6 -0.000001317 0.000000207 -0.000000737 12 6 -0.000000529 0.000000312 -0.000000493 13 6 -0.000000476 0.000000411 -0.000000544 14 6 -0.000000346 0.000000017 -0.000000168 15 6 -0.000000837 -0.000000387 -0.000000038 16 6 -0.000000852 -0.000000751 0.000000244 17 6 -0.000001279 -0.000001114 0.000000359 18 6 -0.000001711 -0.000001117 0.000000188 19 6 -0.000001682 -0.000000739 -0.000000093 20 6 -0.000001314 -0.000000406 -0.000000243 21 6 -0.000000192 0.000000074 -0.000000103 22 6 0.000000290 0.000000122 0.000000020 23 6 0.000001206 0.000000185 0.000000373 24 6 0.000000926 0.000000203 0.000000202 25 6 0.000001101 0.000000239 0.000000261 26 6 0.000001635 0.000000317 0.000000428 27 6 0.000001803 0.000000352 0.000000441 28 6 0.000001430 0.000000358 0.000000306 29 6 0.000000897 0.000000292 0.000000125 30 6 0.000000726 0.000000253 0.000000129 31 6 0.000001590 0.000000407 0.000000342 32 1 -0.000001674 0.000000147 -0.000000810 33 1 -0.000000078 0.000000374 -0.000000331 34 1 -0.000000514 -0.000000763 0.000000401 35 1 -0.000002007 -0.000001414 0.000000300 36 1 -0.000000474 0.000000089 -0.000000278 37 1 0.000001649 0.000000213 0.000000517 38 1 0.000001927 0.000000348 0.000000523 39 1 0.000002210 0.000000431 0.000000570 40 1 0.000000613 0.000000264 0.000000040 41 1 0.000000326 0.000000174 -0.000000004 42 1 -0.000000790 0.000000519 -0.000000738 43 1 -0.000000149 0.000000696 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002210 RMS 0.000000773 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 0.000000008 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= 2.23D-11 DEPred=-1.07D-12 R=-2.08D+01 Trust test=-2.08D+01 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.28833484D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 -0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 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0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 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0.06756 D82 -3.07373 0.00000 0.00000 0.00001 0.00001 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.520339D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197579 5.351219 7.723074 2 9 0 -0.351439 7.412394 1.488945 3 9 0 2.969389 10.153668 4.811160 4 8 0 2.744496 5.923782 5.048024 5 1 0 1.798210 5.735786 4.992919 6 7 0 5.145897 6.096524 1.610933 7 7 0 4.904099 8.155167 2.515776 8 7 0 4.750340 7.200303 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116454 9.160988 15.935332 11 6 0 5.139599 7.442889 1.429936 12 6 0 4.892683 5.982991 2.900741 13 6 0 4.428727 7.546255 4.818432 14 6 0 2.933028 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132475 16 6 0 1.200375 7.391785 3.247519 17 6 0 0.433764 8.101281 2.335449 18 6 0 0.406892 9.497975 2.325288 19 6 0 1.252956 10.178781 3.177278 20 6 0 2.057619 9.486814 4.038906 21 6 0 2.582347 7.838042 6.474528 22 6 0 2.215813 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061423 6.429076 12.131481 27 6 0 0.705802 6.899093 13.385340 28 6 0 0.549587 8.275698 13.592404 29 6 0 0.753409 9.173304 12.535712 30 6 0 1.108299 8.692876 11.286396 31 6 0 0.182261 8.764376 14.884823 32 1 0 5.319725 7.913512 0.472841 33 1 0 4.804468 5.067712 3.467806 34 1 0 1.182467 6.309115 3.206032 35 1 0 -0.322585 9.997909 1.688760 36 1 0 2.599807 8.915537 6.602659 37 1 0 1.593519 4.616948 9.948375 38 1 0 1.182689 5.360139 11.993181 39 1 0 0.549795 6.207025 14.205492 40 1 0 0.632148 10.238553 12.699465 41 1 0 1.267584 9.378796 10.462036 42 1 0 4.684204 8.594213 4.960704 43 1 0 5.018555 6.927907 5.499764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043457 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653945 5.607054 4.196445 4.772312 7 N 6.504100 5.406179 3.606368 4.006899 4.651471 8 N 5.303316 5.472745 3.704693 2.860170 3.635293 9 N 2.600210 7.603632 4.751535 4.200939 4.248524 10 N 9.343997 14.553725 11.586849 11.713157 11.624731 11 C 7.254939 5.491440 4.846731 4.597256 5.174353 12 C 5.560361 5.615797 4.974265 3.037933 3.743539 13 C 4.270029 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176008 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697904 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770325 6.631972 4.189152 2.863390 2.976874 23 C 1.686710 8.355102 6.609419 4.428839 4.357955 24 C 2.559289 8.494383 6.074201 4.894456 4.864183 25 C 3.990160 9.714688 7.077528 6.353435 6.299854 26 C 4.678320 10.780847 8.432083 7.298179 7.209894 27 C 6.056614 11.954307 9.446303 8.638191 8.542797 28 C 6.761471 12.167615 9.300132 9.129927 9.053251 29 C 6.313117 11.240665 8.095702 8.401743 8.354751 30 C 5.005045 9.988019 6.893929 7.018712 6.987719 31 C 8.185463 13.474503 10.544046 10.554461 10.470598 32 H 8.299338 5.783224 5.418799 5.614546 6.129817 33 H 4.998354 5.999733 5.571271 2.733757 3.436550 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119175 7.677192 5.200578 5.084314 38 H 4.389066 10.812228 8.817689 7.140878 7.037304 39 H 6.743096 12.805300 10.473008 9.421049 9.308712 40 H 7.148502 11.603033 8.227713 9.034590 9.001415 41 H 4.958647 9.327612 5.952224 6.590138 6.592749 42 H 4.932647 6.229567 2.322683 3.301710 4.062094 43 H 3.922621 6.719988 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042544 16 C 4.463548 3.851723 3.561360 5.553277 12.878071 17 C 5.171863 4.474295 4.550283 6.586845 13.652199 18 C 5.876932 4.697264 5.042642 6.827032 13.624271 19 C 5.854336 4.226516 4.602382 6.121900 12.871641 20 C 5.189082 3.492227 3.579964 5.031800 12.097840 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853708 1.340050 8.896628 23 C 8.464713 7.974432 6.819445 2.304578 7.768995 24 C 8.872235 8.023578 7.007088 1.339337 6.856052 25 C 10.294592 9.331482 8.370361 2.436388 5.385378 26 C 11.290502 10.497968 9.456709 3.715767 4.829081 27 C 12.609330 11.719677 10.723706 4.856651 3.506385 28 C 13.016547 11.902436 11.022960 5.057337 2.591653 29 C 12.170099 10.893298 10.112867 4.213149 3.509164 30 C 10.800825 9.571886 8.762048 2.828604 4.830296 31 C 14.420515 13.253687 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588493 14.014621 34 H 4.277652 4.211283 3.686123 5.762602 13.109366 35 H 6.717973 5.603381 6.057388 7.740386 14.272622 36 H 6.272698 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872568 7.665644 3.341613 7.708175 38 H 11.137340 10.558517 9.431907 4.075382 5.628036 39 H 13.407433 12.625556 11.581721 5.820453 3.487425 40 H 12.668302 11.238220 10.563718 4.851492 3.491760 41 H 10.205716 8.824089 8.119708 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786078 11.992082 43 H 3.978746 3.228538 2.077084 4.578323 11.842975 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769659 2.560710 1.565043 0.000000 16 C 4.338630 3.967127 3.593590 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837539 2.399219 18 C 5.236750 5.727878 5.118607 4.366369 2.801340 19 C 5.064020 5.561362 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689055 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497060 10.004205 8.128192 7.292210 8.227064 27 C 12.762678 11.326784 9.363274 8.551487 9.422399 28 C 13.026411 11.765655 9.620935 8.834877 9.575752 29 C 12.065291 10.961038 8.701244 7.931404 8.566804 30 C 10.722110 9.590843 7.360336 6.558349 7.236955 31 C 14.399844 13.173550 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483174 3.737012 3.829955 2.795546 2.180507 35 H 6.035775 6.692346 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552523 5.674573 6.790133 38 H 11.470707 9.839942 8.172691 7.338901 8.365202 39 H 13.631159 12.112319 10.244830 9.439310 10.353810 40 H 12.455325 11.501173 9.152768 8.425727 8.940021 41 H 10.015940 9.046879 6.723191 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970329 4.256547 2.987648 22 C 4.474623 5.641423 6.060495 5.462005 4.277783 23 C 6.407856 7.592262 8.189994 7.757748 6.643656 24 C 6.517467 7.594286 7.959661 7.360600 6.286519 25 C 7.820771 8.806681 9.051014 8.393180 7.398453 26 C 8.937052 9.957533 10.296018 9.709517 8.708154 27 C 10.161828 11.118424 11.365223 10.735933 9.791810 28 C 10.402954 11.258901 11.334118 10.610904 9.747322 29 C 9.468057 10.261421 10.221460 9.425540 8.602033 30 C 8.144008 8.995801 9.024501 8.245401 7.352392 31 C 11.762117 12.569397 12.582947 11.841180 11.030540 32 H 4.994005 5.232321 5.484342 5.383682 5.082660 33 H 4.294104 5.439469 6.345963 6.230624 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263316 8.452352 9.129292 8.769135 7.671559 38 H 8.978557 10.067101 10.544748 10.047108 9.003635 39 H 11.041018 12.020798 12.328424 11.742690 10.788421 40 H 9.887682 10.583955 10.403016 9.542589 8.809221 41 H 7.483447 8.268538 8.183011 7.328566 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811436 9.860510 10.016240 11.359709 33 H 4.653271 5.286627 6.634088 7.234620 8.680101 34 H 3.870445 4.582419 6.217930 6.558617 7.926473 35 H 6.000602 7.046100 9.119508 8.855526 9.882833 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112922 5.920510 7.114292 43 H 2.777341 3.505473 5.240657 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749544 13.964537 12.959597 11.630842 33 H 9.535353 10.886253 11.441270 10.746808 9.377304 34 H 8.927076 10.207527 10.589840 9.768859 8.424969 35 H 11.122161 12.143732 12.059163 10.931335 9.791075 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320602 9.469721 9.576156 8.553786 7.267133 43 H 7.738694 8.987935 9.342324 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975929 5.211653 3.837772 0.000000 35 H 13.263203 6.136680 7.332020 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818789 37 H 6.600101 10.702228 7.246458 6.963590 10.042283 38 H 4.577257 12.504119 9.267406 8.838243 11.399818 39 H 2.671444 14.637282 11.605954 11.018113 13.107266 40 H 2.674208 13.299230 11.374066 10.289247 11.054639 41 H 4.595268 10.878921 8.945068 7.879073 8.937690 42 H 10.898835 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332076 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495621 10.404716 8.888838 43 H 3.319246 6.071371 7.703001 9.812196 9.057408 41 42 43 41 H 0.000000 42 H 6.523306 0.000000 43 H 6.685864 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168472 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277627423 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000013 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2500. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3364 2697. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1711 222. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000835 0.000000140 0.000000367 2 9 -0.000001298 -0.000001480 0.000000600 3 9 -0.000001303 -0.000000009 -0.000000519 4 8 0.000000008 -0.000000059 0.000000056 5 1 0.000000127 -0.000000345 0.000000316 6 7 -0.000000874 0.000000251 -0.000000558 7 7 -0.000001243 0.000000302 -0.000000750 8 7 -0.000000739 0.000000336 -0.000000581 9 7 0.000000408 -0.000000010 0.000000016 10 7 0.000001732 0.000000446 0.000000356 11 6 -0.000001285 0.000000181 -0.000000704 12 6 -0.000000461 0.000000316 -0.000000456 13 6 -0.000000495 0.000000446 -0.000000509 14 6 -0.000000406 -0.000000007 -0.000000008 15 6 -0.000000762 -0.000000496 0.000000030 16 6 -0.000000821 -0.000000726 0.000000262 17 6 -0.000001309 -0.000001226 0.000000368 18 6 -0.000001854 -0.000001417 0.000000025 19 6 -0.000001653 -0.000000003 -0.000000050 20 6 -0.000001130 -0.000000678 -0.000000087 21 6 -0.000000227 0.000000038 -0.000000037 22 6 0.000000358 0.000000208 0.000000014 23 6 0.000001273 0.000000205 0.000000275 24 6 0.000000929 0.000000297 0.000000142 25 6 0.000001107 0.000000235 0.000000245 26 6 0.000001630 0.000000334 0.000000399 27 6 0.000001788 0.000000405 0.000000438 28 6 0.000001426 0.000000361 0.000000305 29 6 0.000000900 0.000000259 0.000000173 30 6 0.000000743 0.000000222 0.000000129 31 6 0.000001612 0.000000388 0.000000301 32 1 -0.000001681 0.000000150 -0.000000817 33 1 -0.000000077 0.000000369 -0.000000328 34 1 -0.000000524 -0.000000767 0.000000401 35 1 -0.000002050 -0.000001359 0.000000273 36 1 -0.000000477 0.000000018 -0.000000290 37 1 0.000001656 0.000000249 0.000000485 38 1 0.000001901 0.000000360 0.000000522 39 1 0.000002190 0.000000434 0.000000558 40 1 0.000000631 0.000000251 0.000000041 41 1 0.000000341 0.000000168 0.000000008 42 1 -0.000000773 0.000000510 -0.000000763 43 1 -0.000000154 0.000000703 -0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002190 RMS 0.000000778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000468 RMS 0.000000059 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 Trust test= 0.00D+00 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.16926853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 -0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 -0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 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0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00001 0.00001 3.13474 D5 -2.86811 0.00000 0.00000 0.00001 0.00001 -2.86810 D6 -0.76748 0.00000 0.00000 0.00001 0.00001 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29821 D8 0.00252 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0.00000 -0.00000 -0.00000 0.00938 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D29 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 -0.00000 -0.00000 1.14619 D31 -0.96776 0.00000 0.00000 -0.00000 -0.00000 -0.96776 D32 -3.01125 0.00000 0.00000 -0.00000 -0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 -0.00000 -0.00000 -3.04700 D34 1.12223 -0.00000 0.00000 -0.00000 -0.00000 1.12223 D35 -0.92126 0.00000 0.00000 0.00000 0.00000 -0.92126 D36 -0.95802 -0.00000 0.00000 -0.00000 -0.00000 -0.95802 D37 -3.07197 0.00000 0.00000 -0.00000 -0.00000 -3.07197 D38 1.16773 0.00000 0.00000 0.00000 0.00000 1.16773 D39 -0.04576 0.00000 0.00000 0.00000 0.00000 -0.04576 D40 -3.12752 -0.00000 0.00000 0.00000 0.00000 -3.12752 D41 1.99850 0.00000 0.00000 0.00000 0.00000 1.99850 D42 -1.08325 -0.00000 0.00000 0.00000 0.00000 -1.08325 D43 -2.17921 0.00000 0.00000 0.00000 0.00000 -2.17920 D44 1.02222 -0.00000 0.00000 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0.06756 -0.00000 0.00000 -0.00006 -0.00006 0.06750 D82 -3.07372 -0.00000 0.00000 -0.00006 -0.00006 -3.07378 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00001 -0.00001 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00001 0.00001 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00414 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 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 0.000039 0.000004 NO Predicted change in Energy=-1.203354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197600 5.351219 7.723076 2 9 0 -0.351457 7.412367 1.488976 3 9 0 2.969381 10.153668 4.811157 4 8 0 2.744522 5.923781 5.048027 5 1 0 1.798237 5.735778 4.992922 6 7 0 5.145899 6.096536 1.610924 7 7 0 4.904089 8.155179 2.515763 8 7 0 4.750345 7.200316 3.458153 9 7 0 1.890988 7.721232 8.747829 10 7 0 -0.116474 9.160994 15.935322 11 6 0 5.139589 7.442900 1.429924 12 6 0 4.892696 5.983003 2.900734 13 6 0 4.428738 7.546268 4.818424 14 6 0 2.933043 7.315288 5.139483 15 6 0 2.023392 8.094930 4.132482 16 6 0 1.200373 7.391771 3.247536 17 6 0 0.433748 8.101261 2.335472 18 6 0 0.406866 9.497955 2.325310 19 6 0 1.252933 10.178769 3.177292 20 6 0 2.057609 9.486807 4.038912 21 6 0 2.582363 7.838042 6.474530 22 6 0 2.215830 7.116936 7.596727 23 6 0 1.756148 5.499255 9.344247 24 6 0 1.640012 6.842447 9.726895 25 6 0 1.265421 7.317473 11.067663 26 6 0 1.061357 6.429073 12.131462 27 6 0 0.705730 6.899092 13.385319 28 6 0 0.549578 8.275702 13.592396 29 6 0 0.753466 9.173310 12.535720 30 6 0 1.108360 8.692881 11.286407 31 6 0 0.182245 8.764380 14.884814 32 1 0 5.319703 7.913522 0.472826 33 1 0 4.804493 5.067725 3.467802 34 1 0 1.182471 6.309101 3.206049 35 1 0 -0.322623 9.997883 1.688790 36 1 0 2.599820 8.915536 6.602660 37 1 0 1.593538 4.616947 9.948376 38 1 0 1.182569 5.360132 11.993150 39 1 0 0.549670 6.207020 14.205458 40 1 0 0.632252 10.238564 12.699484 41 1 0 1.267696 9.378804 10.462059 42 1 0 4.684208 8.594228 4.960691 43 1 0 5.018576 6.927926 5.499754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043439 0.000000 3 F 5.669077 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785879 4.439569 4.574098 0.966353 0.000000 6 N 6.826886 5.653955 5.607053 4.196443 4.772305 7 N 6.504105 5.406185 3.606367 4.006897 4.651466 8 N 5.303323 5.472752 3.704691 2.860169 3.635289 9 N 2.600209 7.603612 4.751533 4.200938 4.248524 10 N 9.343998 14.553688 11.586844 11.713156 11.624730 11 C 7.254943 5.491449 4.846731 4.597253 5.174345 12 C 5.560367 5.615807 4.974263 3.037931 3.743534 13 C 4.270037 5.826957 2.988027 2.349843 3.198102 14 C 3.327671 4.911576 2.857538 1.407194 1.950414 15 C 4.522241 3.618553 2.365142 2.464171 2.521240 16 C 5.018842 2.345450 3.633507 2.789473 2.479139 17 C 6.300808 1.344499 4.095220 4.176009 3.810430 18 C 7.038325 2.371536 3.629859 5.064834 4.817265 19 C 6.697895 3.616277 2.369882 4.881538 4.830532 20 C 5.540375 4.075423 1.368354 3.766340 3.879128 21 C 2.809128 5.800366 2.877276 2.392823 2.688779 22 C 1.770325 6.631958 4.189151 2.863390 2.976874 23 C 1.686710 8.355075 6.609418 4.428839 4.357952 24 C 2.559288 8.494356 6.074199 4.894456 4.864181 25 C 3.990160 9.714657 7.077525 6.353435 6.299852 26 C 4.678320 10.780789 8.432083 7.298179 7.209882 27 C 6.056614 11.954249 9.446303 8.638191 8.542787 28 C 6.761472 12.167580 9.300128 9.129927 9.053250 29 C 6.313117 11.240656 8.095694 8.401744 8.354759 30 C 5.005045 9.988015 6.893922 7.018712 6.987728 31 C 8.185463 13.474467 10.544042 10.554461 10.470597 32 H 8.299340 5.783233 5.418799 5.614543 6.129809 33 H 4.998361 5.999744 5.571270 2.733756 3.436547 34 H 4.727743 2.553130 4.533223 2.445681 1.975039 35 H 8.022195 2.593385 4.539904 6.106566 5.794900 36 H 3.757854 6.092564 2.208853 3.374674 3.653034 37 H 2.419918 9.119146 7.677190 5.200577 5.084310 38 H 4.389066 10.812150 8.817693 7.140878 7.037283 39 H 6.743096 12.805226 10.473009 9.421048 9.308696 40 H 7.148503 11.603042 8.227703 9.034591 9.001428 41 H 4.958648 9.327634 5.952213 6.590139 6.592767 42 H 4.932656 6.229569 2.322680 3.301711 4.062093 43 H 3.922636 6.719991 3.883139 2.526595 3.471121 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010587 6.935830 6.035557 0.000000 10 N 15.565084 14.363226 13.535506 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523679 12 C 1.319322 2.206055 1.346414 6.798545 14.321030 13 C 3.592228 2.428781 1.439948 4.680920 12.118239 14 C 4.339680 3.387381 2.478443 3.777675 11.369094 15 C 4.483513 3.303911 2.948106 4.632344 12.042530 16 C 4.463554 3.851727 3.561365 5.553262 12.878049 17 C 5.171872 4.474300 4.550289 6.586827 13.652168 18 C 5.876941 4.697269 5.042647 6.827014 13.624237 19 C 5.854343 4.226522 4.602387 6.121886 12.871614 20 C 5.189085 3.492229 3.579965 5.031791 12.097825 21 C 5.767081 4.600306 3.769001 2.378978 9.926757 22 C 6.742133 5.841308 4.853711 1.340050 8.896628 23 C 8.464718 7.974438 6.819452 2.304577 7.768996 24 C 8.872239 8.023584 7.007095 1.339337 6.856053 25 C 10.294597 9.331487 8.370369 2.436388 5.385378 26 C 11.290517 10.497985 9.456730 3.715768 4.829081 27 C 12.609345 11.719693 10.723724 4.856651 3.506385 28 C 13.016552 11.902441 11.022967 5.057336 2.591653 29 C 12.170094 10.893292 10.112862 4.213147 3.509165 30 C 10.800819 9.571879 8.762041 2.828601 4.830296 31 C 14.420520 13.253692 12.404935 6.455272 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437670 33 H 2.150118 3.232440 2.133300 6.588497 14.014628 34 H 4.277659 4.211287 3.686129 5.762589 13.109345 35 H 6.717983 5.603388 6.057395 7.740364 14.272580 36 H 6.272696 4.752950 4.177878 2.555495 9.723017 37 H 9.182677 8.872574 7.665652 3.341612 7.708179 38 H 11.137365 10.558545 9.431939 4.075385 5.628035 39 H 13.407454 12.625579 11.581747 5.820454 3.487425 40 H 12.668290 11.238205 10.563704 4.851490 3.491761 41 H 10.205701 8.824071 8.119689 2.464675 5.649777 42 H 4.203875 2.493749 2.050607 4.786085 11.992092 43 H 3.978746 3.228538 2.077084 4.578333 11.842990 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176081 3.769661 2.560710 1.565043 0.000000 16 C 4.338635 3.967134 3.593592 2.566605 1.398186 17 C 4.837189 4.968778 4.736350 3.837539 2.399219 18 C 5.236758 5.727885 5.118609 4.366369 2.801340 19 C 5.064027 5.561368 4.439495 3.856487 2.418343 20 C 4.525812 4.648635 3.161580 2.587111 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421492 22 C 6.832575 5.523021 3.577744 2.567447 3.604788 23 C 8.823941 7.182674 5.640574 4.728963 5.828502 24 C 9.024817 7.610196 5.689064 4.789557 5.745707 25 C 10.388019 9.035302 7.007989 6.158270 7.019665 26 C 11.497075 10.004223 8.128216 7.292211 8.227044 27 C 12.762692 11.326801 9.363296 8.551488 9.422380 28 C 13.026416 11.765662 9.620943 8.834876 9.575739 29 C 12.065285 10.961034 8.701239 7.931401 8.566798 30 C 10.722104 9.590837 7.360328 6.558346 7.236951 31 C 14.399848 13.173556 10.993121 10.229283 10.929347 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164168 34 H 4.483180 3.737021 3.829959 2.795547 2.180507 35 H 6.035785 6.692355 6.195196 5.450042 3.885440 36 H 5.947797 5.249885 2.898851 2.193791 2.665979 37 H 9.650104 7.900621 6.552533 5.674571 6.790122 38 H 11.470732 9.839972 8.172729 7.338906 8.365178 39 H 13.631179 12.112343 10.244860 9.439312 10.353787 40 H 12.455313 11.501160 9.152752 8.425722 8.940020 41 H 10.015924 9.046863 6.723168 5.946536 6.502534 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788379 2.386581 1.380294 0.000000 20 C 2.397980 2.731002 2.379392 1.367006 0.000000 21 C 3.538721 4.670934 4.970324 4.256544 2.987646 22 C 4.474612 5.641410 6.060482 5.461996 4.277777 23 C 6.407838 7.592239 8.189972 7.757733 6.643646 24 C 6.517449 7.594262 7.959638 7.360583 6.286509 25 C 7.820751 8.806655 9.050987 8.393160 7.398441 26 C 8.937016 9.957485 10.295970 9.709484 8.708135 27 C 10.161794 11.118376 11.365175 10.735899 9.791791 28 C 10.402933 11.258872 11.334086 10.610880 9.747308 29 C 9.468051 10.261412 10.221448 9.425529 8.602025 30 C 8.144004 8.995796 9.024494 8.245393 7.352386 31 C 11.762095 12.569366 12.582914 11.841154 11.030525 32 H 4.994009 5.232328 5.484351 5.383689 5.082662 33 H 4.294111 5.439478 6.345971 6.230630 5.234484 34 H 1.083613 2.128457 3.397949 3.870417 3.399610 35 H 3.397208 2.141838 1.089605 2.175025 3.383751 36 H 3.941723 4.854257 4.841899 3.891402 2.682005 37 H 7.263297 8.452328 9.129269 8.769120 7.671549 38 H 8.978510 10.067038 10.544687 10.047068 9.003614 39 H 11.040974 12.020738 12.328364 11.742649 10.788399 40 H 9.887685 10.583960 10.403018 9.542587 8.809217 41 H 7.483460 8.268555 8.183025 7.328573 6.472437 42 H 4.064223 5.020080 5.104666 4.179107 2.923251 43 H 4.457164 5.692981 6.160358 5.490162 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806476 3.604288 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019248 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415375 6.329865 5.216439 4.264430 2.793727 29 C 6.470382 5.546246 4.968859 3.756113 2.421038 30 C 5.104664 4.162191 3.793529 2.477667 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596906 7.811436 9.860513 10.016243 11.359712 33 H 4.653271 5.286630 6.634096 7.234627 8.680109 34 H 3.870443 4.582410 6.217912 6.558601 7.926454 35 H 6.000596 7.046085 9.119482 8.855498 9.882800 36 H 1.085226 2.090594 4.460836 3.870372 4.926528 37 H 4.839508 3.488186 1.081611 2.236977 2.941650 38 H 6.209238 4.845877 2.713860 2.746347 2.166696 39 H 8.158390 6.875999 5.058448 4.652971 3.404579 40 H 6.950935 6.187925 5.914542 4.624443 3.405366 41 H 4.472436 3.771623 4.066816 2.666870 2.148453 42 H 2.698383 3.901790 6.112933 5.920521 7.114303 43 H 2.777343 3.505482 5.240674 5.412091 6.726034 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500435 13.749556 13.964541 12.959591 11.630836 33 H 9.535373 10.886271 11.441277 10.746804 9.377299 34 H 8.927041 10.207493 10.589820 9.768854 8.424968 35 H 11.122103 12.143673 12.059124 10.931321 9.791067 36 H 6.254359 7.325168 7.312270 6.219057 4.920519 37 H 2.886674 4.220067 5.268323 5.306649 4.317287 38 H 1.084647 2.129297 3.385087 3.875415 3.407670 39 H 2.147694 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320631 9.469748 9.576166 8.553779 7.267124 43 H 7.738733 8.987970 9.342340 8.528642 7.203486 31 32 33 34 35 31 C 0.000000 32 H 15.323930 0.000000 33 H 12.859961 4.163398 0.000000 34 H 11.975909 5.211656 3.837782 0.000000 35 H 13.263162 6.136691 7.332029 4.263155 0.000000 36 H 8.629112 6.780610 5.430798 4.509917 5.818786 37 H 6.600104 10.702231 7.246466 6.963572 10.042256 38 H 4.577256 12.504141 9.267437 8.838195 11.399744 39 H 2.671444 14.637300 11.605980 11.018070 13.107193 40 H 2.674208 13.299218 11.374055 10.289253 11.054642 41 H 4.595267 10.878906 8.945052 7.879088 8.937707 42 H 10.898845 4.583465 3.831372 4.534615 6.143609 43 H 10.716437 5.131479 2.763152 4.512175 7.244065 36 37 38 39 40 36 H 0.000000 37 H 5.539340 0.000000 38 H 6.611118 2.214119 0.000000 39 H 8.327167 4.662697 2.451956 0.000000 40 H 6.541635 6.332081 4.959925 4.304430 0.000000 41 H 4.109030 4.800556 4.301304 4.958711 2.479727 42 H 2.672821 7.088582 8.495665 10.404752 8.888819 43 H 3.319243 6.071388 7.703060 9.812243 9.057388 41 42 43 41 H 0.000000 42 H 6.523278 0.000000 43 H 6.685834 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168466 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5281314253 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3462 1166. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3061. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2834 2589. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000964 0.000000024 0.000000193 2 9 -0.000001231 -0.000001398 0.000000701 3 9 -0.000001299 -0.000000029 -0.000000544 4 8 0.000000068 -0.000000144 0.000000097 5 1 0.000000080 -0.000000359 0.000000329 6 7 -0.000000748 0.000000215 -0.000000431 7 7 -0.000001261 0.000000266 -0.000000774 8 7 -0.000000693 0.000000355 -0.000000529 9 7 0.000000432 0.000000273 0.000000067 10 7 0.000001738 0.000000456 0.000000383 11 6 -0.000001358 0.000000286 -0.000000742 12 6 -0.000000600 0.000000275 -0.000000557 13 6 -0.000000470 0.000000381 -0.000000613 14 6 -0.000000259 0.000000140 -0.000000260 15 6 -0.000000916 -0.000000272 -0.000000116 16 6 -0.000000864 -0.000000778 0.000000272 17 6 -0.000001298 -0.000001012 0.000000298 18 6 -0.000001571 -0.000000833 0.000000360 19 6 -0.000001739 -0.000001405 -0.000000162 20 6 -0.000001414 -0.000000164 -0.000000334 21 6 -0.000000155 0.000000061 -0.000000232 22 6 0.000000233 0.000000088 0.000000066 23 6 0.000001145 0.000000161 0.000000455 24 6 0.000000933 0.000000110 0.000000293 25 6 0.000001093 0.000000254 0.000000275 26 6 0.000001625 0.000000304 0.000000461 27 6 0.000001807 0.000000332 0.000000454 28 6 0.000001424 0.000000374 0.000000357 29 6 0.000000900 0.000000298 0.000000100 30 6 0.000000720 0.000000277 0.000000132 31 6 0.000001587 0.000000391 0.000000302 32 1 -0.000001666 0.000000147 -0.000000806 33 1 -0.000000076 0.000000375 -0.000000331 34 1 -0.000000497 -0.000000770 0.000000402 35 1 -0.000001948 -0.000001466 0.000000341 36 1 -0.000000472 0.000000166 -0.000000271 37 1 0.000001637 0.000000177 0.000000549 38 1 0.000001949 0.000000333 0.000000523 39 1 0.000002222 0.000000430 0.000000574 40 1 0.000000600 0.000000282 0.000000038 41 1 0.000000316 0.000000183 -0.000000022 42 1 -0.000000800 0.000000527 -0.000000715 43 1 -0.000000142 0.000000685 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002222 RMS 0.000000778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000059 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= 3.64D-12 DEPred=-1.20D-11 R=-3.02D-01 Trust test=-3.02D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-3.21706250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09584 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13262 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 -0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13474 0.00000 0.00000 -0.00001 -0.00001 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00001 -0.00001 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00001 -0.00001 -0.76747 D7 1.29821 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 0.00000 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0.00001 0.09492 D46 -3.03436 0.00000 0.00000 0.00000 0.00000 -3.03436 D47 -1.95969 0.00000 0.00000 0.00001 0.00001 -1.95968 D48 1.19423 0.00000 0.00000 0.00001 0.00001 1.19423 D49 2.22540 0.00000 0.00000 0.00001 0.00001 2.22541 D50 -0.90387 0.00000 0.00000 0.00001 0.00001 -0.90386 D51 -3.10682 0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 -0.00000 -0.00000 -0.02302 D54 3.05273 -0.00000 0.00000 -0.00000 -0.00000 3.05273 D55 0.05927 0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 -0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 -0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 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0.00005 0.00005 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00001 -0.00001 3.13580 D94 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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=-1.181308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197578 5.351218 7.723074 2 9 0 -0.351439 7.412393 1.488944 3 9 0 2.969389 10.153667 4.811159 4 8 0 2.744496 5.923781 5.048024 5 1 0 1.798210 5.735785 4.992918 6 7 0 5.145898 6.096527 1.610933 7 7 0 4.904099 8.155169 2.515778 8 7 0 4.750340 7.200304 3.458163 9 7 0 1.890976 7.721232 8.747830 10 7 0 -0.116453 9.160989 15.935333 11 6 0 5.139600 7.442892 1.429937 12 6 0 4.892683 5.982992 2.900740 13 6 0 4.428727 7.546254 4.818433 14 6 0 2.933028 7.315286 5.139482 15 6 0 2.023390 8.094936 4.132474 16 6 0 1.200375 7.391784 3.247519 17 6 0 0.433764 8.101280 2.335449 18 6 0 0.406893 9.497974 2.325286 19 6 0 1.252957 10.178780 3.177277 20 6 0 2.057619 9.486813 4.038905 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116935 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061421 6.429076 12.131481 27 6 0 0.705801 6.899094 13.385340 28 6 0 0.549588 8.275699 13.592404 29 6 0 0.753412 9.173304 12.535712 30 6 0 1.108300 8.692876 11.286397 31 6 0 0.182262 8.764376 14.884823 32 1 0 5.319727 7.913516 0.472843 33 1 0 4.804467 5.067713 3.467804 34 1 0 1.182467 6.309114 3.206032 35 1 0 -0.322584 9.997908 1.688759 36 1 0 2.599806 8.915536 6.602659 37 1 0 1.593518 4.616947 9.948376 38 1 0 1.182686 5.360139 11.993181 39 1 0 0.549792 6.207025 14.205492 40 1 0 0.632152 10.238554 12.699466 41 1 0 1.267587 9.378796 10.462037 42 1 0 4.684204 8.594212 4.960705 43 1 0 5.018555 6.927906 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785882 4.439576 4.574098 0.966353 0.000000 6 N 6.826884 5.653945 5.607051 4.196447 4.772314 7 N 6.504101 5.406179 3.606366 4.006900 4.651472 8 N 5.303317 5.472746 3.704691 2.860171 3.635294 9 N 2.600210 7.603632 4.751535 4.200939 4.248525 10 N 9.343997 14.553726 11.586849 11.713157 11.624732 11 C 7.254941 5.491440 4.846728 4.597257 5.174354 12 C 5.560363 5.615796 4.974263 3.037934 3.743540 13 C 4.270029 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789474 2.479145 17 C 6.300824 1.344499 4.095220 4.176009 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881537 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809129 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631972 4.189152 2.863390 2.976874 23 C 1.686710 8.355103 6.609420 4.428840 4.357956 24 C 2.559289 8.494383 6.074201 4.894456 4.864184 25 C 3.990160 9.714689 7.077528 6.353436 6.299855 26 C 4.678320 10.780847 8.432083 7.298180 7.209895 27 C 6.056614 11.954307 9.446304 8.638192 8.542797 28 C 6.761471 12.167616 9.300132 9.129927 9.053252 29 C 6.313117 11.240667 8.095702 8.401744 8.354752 30 C 5.005045 9.988020 6.893929 7.018712 6.987720 31 C 8.185463 13.474505 10.544047 10.554461 10.470599 32 H 8.299339 5.783226 5.418796 5.614547 6.129819 33 H 4.998357 5.999731 5.571270 2.733757 3.436551 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106567 5.794906 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119175 7.677192 5.200578 5.084315 38 H 4.389066 10.812228 8.817690 7.140879 7.037304 39 H 6.743096 12.805300 10.473009 9.421049 9.308712 40 H 7.148502 11.603035 8.227713 9.034590 9.001416 41 H 4.958647 9.327614 5.952224 6.590139 6.592750 42 H 4.932646 6.229568 2.322683 3.301710 4.062094 43 H 3.922621 6.719988 3.883142 2.526594 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935826 6.035553 0.000000 10 N 15.565080 14.363220 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798543 14.321024 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483510 3.303909 2.948104 4.632353 12.042544 16 C 4.463548 3.851724 3.561360 5.553277 12.878072 17 C 5.171862 4.474295 4.550283 6.586846 13.652200 18 C 5.876930 4.697263 5.042641 6.827033 13.624273 19 C 5.854333 4.226514 4.602380 6.121901 12.871642 20 C 5.189080 3.492226 3.579962 5.031801 12.097841 21 C 5.767082 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841305 4.853708 1.340050 8.896628 23 C 8.464715 7.974432 6.819445 2.304578 7.768995 24 C 8.872236 8.023578 7.007088 1.339337 6.856052 25 C 10.294593 9.331481 8.370361 2.436388 5.385378 26 C 11.290504 10.497967 9.456710 3.715767 4.829081 27 C 12.609332 11.719677 10.723706 4.856651 3.506385 28 C 13.016547 11.902434 11.022959 5.057337 2.591653 29 C 12.170099 10.893296 10.112867 4.213149 3.509164 30 C 10.800825 9.571885 8.762047 2.828604 4.830296 31 C 14.420516 13.253685 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437665 33 H 2.150118 3.232440 2.133300 6.588495 14.014622 34 H 4.277653 4.211284 3.686123 5.762602 13.109367 35 H 6.717970 5.603379 6.057387 7.740387 14.272624 36 H 6.272697 4.752949 4.177879 2.555496 9.723019 37 H 9.182675 8.872569 7.665645 3.341613 7.708175 38 H 11.137342 10.558517 9.431908 4.075382 5.628036 39 H 13.407435 12.625556 11.581722 5.820453 3.487425 40 H 12.668301 11.238217 10.563717 4.851492 3.491760 41 H 10.205716 8.824087 8.119707 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786076 11.992080 43 H 3.978746 3.228538 2.077084 4.578323 11.842975 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176078 3.769658 2.560710 1.565043 0.000000 16 C 4.338630 3.967126 3.593590 2.566605 1.398186 17 C 4.837181 4.968768 4.736348 3.837540 2.399219 18 C 5.236748 5.727876 5.118607 4.366369 2.801340 19 C 5.064018 5.561359 4.439493 3.856486 2.418341 20 C 4.525807 4.648631 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523020 3.577739 2.567447 3.604795 23 C 8.823938 7.182669 5.640564 4.728964 5.828513 24 C 9.024813 7.610191 5.689054 4.789557 5.745718 25 C 10.388014 9.035296 7.007980 6.158270 7.019677 26 C 11.497061 10.004206 8.128192 7.292210 8.227064 27 C 12.762678 11.326786 9.363274 8.551487 9.422399 28 C 13.026411 11.765656 9.620934 8.834878 9.575753 29 C 12.065290 10.961038 8.701243 7.931404 8.566804 30 C 10.722110 9.590843 7.360335 6.558349 7.236956 31 C 14.399843 13.173550 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483176 3.737013 3.829955 2.795546 2.180507 35 H 6.035772 6.692343 6.195193 5.450042 3.885440 36 H 5.947797 5.249886 2.898853 2.193792 2.665980 37 H 9.650102 7.900617 6.552523 5.674573 6.790133 38 H 11.470708 9.839945 8.172692 7.338902 8.365202 39 H 13.631159 12.112321 10.244830 9.439310 10.353810 40 H 12.455324 11.501172 9.152767 8.425727 8.940022 41 H 10.015939 9.046879 6.723190 5.946541 6.502530 42 H 3.741556 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970329 4.256547 2.987649 22 C 4.474623 5.641424 6.060495 5.462006 4.277783 23 C 6.407857 7.592263 8.189995 7.757749 6.643657 24 C 6.517468 7.594286 7.959662 7.360601 6.286520 25 C 7.820772 8.806682 9.051015 8.393182 7.398454 26 C 8.937052 9.957533 10.296018 9.709518 8.708154 27 C 10.161829 11.118424 11.365224 10.735934 9.791811 28 C 10.402955 11.258902 11.334119 10.610905 9.747323 29 C 9.468058 10.261423 10.221462 9.425542 8.602034 30 C 8.144009 8.995802 9.024503 8.245402 7.352393 31 C 11.762118 12.569398 12.582948 11.841181 11.030541 32 H 4.994006 5.232321 5.484341 5.383679 5.082657 33 H 4.294103 5.439468 6.345961 6.230622 5.234480 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891405 2.682007 37 H 7.263317 8.452353 9.129293 8.769136 7.671560 38 H 8.978557 10.067101 10.544748 10.047109 9.003636 39 H 11.041018 12.020798 12.328424 11.742691 10.788422 40 H 9.887683 10.583957 10.403019 9.542591 8.809222 41 H 7.483448 8.268539 8.183013 7.328568 6.472437 42 H 4.064223 5.020079 5.104666 4.179106 2.923252 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596906 7.811436 9.860511 10.016240 11.359708 33 H 4.653272 5.286629 6.634091 7.234622 8.680103 34 H 3.870445 4.582419 6.217930 6.558618 7.926473 35 H 6.000602 7.046100 9.119509 8.855527 9.882835 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472443 3.771625 4.066814 2.666870 2.148453 42 H 2.698381 3.901783 6.112921 5.920508 7.114291 43 H 2.777341 3.505473 5.240657 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500423 13.749544 13.964537 12.959596 11.630841 33 H 9.535355 10.886255 11.441272 10.746809 9.377305 34 H 8.927076 10.207527 10.589840 9.768859 8.424970 35 H 11.122162 12.143733 12.059165 10.931338 9.791078 36 H 6.254357 7.325166 7.312272 6.219062 4.920525 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320601 9.469720 9.576154 8.553783 7.267131 43 H 7.738695 8.987935 9.342324 8.528647 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323925 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975930 5.211655 3.837771 0.000000 35 H 13.263205 6.136677 7.332018 4.263156 0.000000 36 H 8.629114 6.780609 5.430800 4.509918 5.818789 37 H 6.600100 10.702230 7.246461 6.963591 10.042284 38 H 4.577257 12.504120 9.267409 8.838243 11.399818 39 H 2.671444 14.637282 11.605957 11.018113 13.107267 40 H 2.674208 13.299228 11.374067 10.289249 11.054642 41 H 4.595268 10.878919 8.945069 7.879074 8.937693 42 H 10.898833 4.583464 3.831372 4.534613 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332076 4.959925 4.304430 0.000000 41 H 4.109040 4.800551 4.301304 4.958711 2.479728 42 H 2.672822 7.088571 8.495621 10.404715 8.888836 43 H 3.319246 6.071371 7.703002 9.812196 9.057407 41 42 43 41 H 0.000000 42 H 6.523304 0.000000 43 H 6.685863 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168472 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277341406 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.55D-15 for 1755. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2302 2124. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1755. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2834 2589. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000820 0.000000172 0.000000244 2 9 -0.000001283 -0.000001456 0.000000627 3 9 -0.000001292 -0.000000036 -0.000000518 4 8 0.000000071 0.000000032 0.000000034 5 1 0.000000059 -0.000000359 0.000000322 6 7 -0.000000957 0.000000236 -0.000000633 7 7 -0.000001237 0.000000282 -0.000000714 8 7 -0.000000768 0.000000354 -0.000000655 9 7 0.000000380 0.000000206 0.000000032 10 7 0.000001725 0.000000442 0.000000344 11 6 -0.000001235 0.000000166 -0.000000650 12 6 -0.000000373 0.000000376 -0.000000400 13 6 -0.000000560 0.000000463 -0.000000546 14 6 -0.000000381 -0.000000082 -0.000000164 15 6 -0.000000836 -0.000000423 -0.000000013 16 6 -0.000000822 -0.000000760 0.000000258 17 6 -0.000001226 -0.000001070 0.000000401 18 6 -0.000001664 -0.000001079 0.000000197 19 6 -0.000001745 -0.000000871 -0.000000128 20 6 -0.000001260 -0.000000326 -0.000000179 21 6 -0.000000153 0.000000098 -0.000000181 22 6 0.000000365 0.000000019 0.000000107 23 6 0.000001303 0.000000172 0.000000358 24 6 0.000000881 0.000000173 0.000000253 25 6 0.000001103 0.000000280 0.000000242 26 6 0.000001629 0.000000332 0.000000394 27 6 0.000001781 0.000000426 0.000000448 28 6 0.000001430 0.000000331 0.000000283 29 6 0.000000893 0.000000270 0.000000198 30 6 0.000000760 0.000000196 0.000000095 31 6 0.000001611 0.000000418 0.000000365 32 1 -0.000001685 0.000000140 -0.000000818 33 1 -0.000000080 0.000000353 -0.000000322 34 1 -0.000000534 -0.000000759 0.000000408 35 1 -0.000002034 -0.000001420 0.000000311 36 1 -0.000000490 0.000000110 -0.000000259 37 1 0.000001644 0.000000198 0.000000513 38 1 0.000001912 0.000000331 0.000000515 39 1 0.000002204 0.000000429 0.000000570 40 1 0.000000616 0.000000263 0.000000041 41 1 0.000000329 0.000000181 -0.000000011 42 1 -0.000000767 0.000000523 -0.000000760 43 1 -0.000000134 0.000000670 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000774 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 0.000000023 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= 6.82D-12 DEPred=-1.18D-11 R=-5.77D-01 Trust test=-5.77D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-7.64970068D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 -0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 -0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 -0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 -0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 -0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76747 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 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0.05686 D81 0.06755 -0.00000 0.00000 -0.00003 -0.00003 0.06753 D82 -3.07372 -0.00000 0.00000 -0.00003 -0.00003 -3.07375 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.210730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197591 5.351219 7.723075 2 9 0 -0.351450 7.412381 1.488963 3 9 0 2.969386 10.153668 4.811157 4 8 0 2.744511 5.923782 5.048025 5 1 0 1.798225 5.735782 4.992921 6 7 0 5.145898 6.096530 1.610928 7 7 0 4.904093 8.155173 2.515768 8 7 0 4.750343 7.200309 3.458157 9 7 0 1.890983 7.721232 8.747829 10 7 0 -0.116467 9.160992 15.935326 11 6 0 5.139593 7.442894 1.429929 12 6 0 4.892690 5.982997 2.900737 13 6 0 4.428734 7.546262 4.818427 14 6 0 2.933037 7.315287 5.139483 15 6 0 2.023392 8.094934 4.132479 16 6 0 1.200373 7.391778 3.247529 17 6 0 0.433755 8.101271 2.335463 18 6 0 0.406878 9.497965 2.325301 19 6 0 1.252944 10.178775 3.177286 20 6 0 2.057615 9.486811 4.038909 21 6 0 2.582356 7.838042 6.474529 22 6 0 2.215823 7.116935 7.596726 23 6 0 1.756142 5.499255 9.344247 24 6 0 1.640009 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067665 26 6 0 1.061388 6.429074 12.131471 27 6 0 0.705764 6.899093 13.385329 28 6 0 0.549581 8.275700 13.592399 29 6 0 0.753438 9.173307 12.535716 30 6 0 1.108331 8.692878 11.286401 31 6 0 0.182251 8.764379 14.884817 32 1 0 5.319713 7.913516 0.472832 33 1 0 4.804482 5.067719 3.467804 34 1 0 1.182469 6.309108 3.206042 35 1 0 -0.322606 9.997896 1.688778 36 1 0 2.599815 8.915536 6.602660 37 1 0 1.593530 4.616946 9.948376 38 1 0 1.182626 5.360135 11.993165 39 1 0 0.549728 6.207023 14.205474 40 1 0 0.632202 10.238559 12.699474 41 1 0 1.267643 9.378800 10.462047 42 1 0 4.684207 8.594220 4.960696 43 1 0 5.018567 6.927917 5.499758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043447 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785879 4.439573 4.574098 0.966353 0.000000 6 N 6.826884 5.653951 5.607053 4.196444 4.772309 7 N 6.504103 5.406182 3.606367 4.006897 4.651468 8 N 5.303320 5.472750 3.704692 2.860169 3.635291 9 N 2.600210 7.603620 4.751535 4.200939 4.248523 10 N 9.343998 14.553703 11.586847 11.713157 11.624729 11 C 7.254941 5.491445 4.846730 4.597254 5.174349 12 C 5.560364 5.615803 4.974264 3.037932 3.743537 13 C 4.270034 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950414 15 C 4.522245 3.618553 2.365142 2.464171 2.521241 16 C 5.018848 2.345450 3.633507 2.789473 2.479142 17 C 6.300815 1.344499 4.095220 4.176008 3.810433 18 C 7.038332 2.371536 3.629859 5.064834 4.817267 19 C 6.697899 3.616276 2.369882 4.881536 4.830532 20 C 5.540378 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800369 2.877276 2.392823 2.688777 22 C 1.770325 6.631964 4.189152 2.863390 2.976873 23 C 1.686710 8.355087 6.609420 4.428840 4.357953 24 C 2.559289 8.494367 6.074201 4.894456 4.864181 25 C 3.990160 9.714670 7.077527 6.353436 6.299852 26 C 4.678321 10.780815 8.432084 7.298180 7.209887 27 C 6.056615 11.954275 9.446304 8.638192 8.542791 28 C 6.761472 12.167594 9.300131 9.129927 9.053249 29 C 6.313117 11.240658 8.095698 8.401744 8.354754 30 C 5.005045 9.988015 6.893926 7.018712 6.987723 31 C 8.185463 13.474482 10.544045 10.554461 10.470596 32 H 8.299339 5.783229 5.418798 5.614543 6.129813 33 H 4.998358 5.999740 5.571271 2.733757 3.436550 34 H 4.727749 2.553131 4.533223 2.445680 1.975043 35 H 8.022203 2.593386 4.539904 6.106566 5.794903 36 H 3.757855 6.092564 2.208854 3.374674 3.653032 37 H 2.419919 9.119159 7.677192 5.200578 5.084312 38 H 4.389066 10.812186 8.817693 7.140879 7.037293 39 H 6.743097 12.805259 10.473010 9.421049 9.308703 40 H 7.148502 11.603035 8.227708 9.034590 9.001420 41 H 4.958648 9.327621 5.952219 6.590139 6.592757 42 H 4.932652 6.229568 2.322681 3.301710 4.062094 43 H 3.922629 6.719990 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035556 0.000000 10 N 15.565082 14.363224 13.535504 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523677 12 C 1.319322 2.206055 1.346414 6.798544 14.321027 13 C 3.592228 2.428781 1.439948 4.680918 12.118235 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483512 3.303910 2.948106 4.632348 12.042536 16 C 4.463552 3.851725 3.561363 5.553268 12.878058 17 C 5.171869 4.474298 4.550286 6.586835 13.652180 18 C 5.876938 4.697267 5.042646 6.827022 13.624251 19 C 5.854339 4.226519 4.602384 6.121892 12.871625 20 C 5.189084 3.492228 3.579965 5.031795 12.097831 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853710 1.340050 8.896628 23 C 8.464716 7.974436 6.819449 2.304577 7.768996 24 C 8.872237 8.023582 7.007092 1.339337 6.856053 25 C 10.294595 9.331485 8.370366 2.436388 5.385378 26 C 11.290511 10.497978 9.456721 3.715768 4.829081 27 C 12.609339 11.719687 10.723716 4.856651 3.506385 28 C 13.016550 11.902439 11.022964 5.057337 2.591653 29 C 12.170097 10.893295 10.112865 4.213148 3.509164 30 C 10.800822 9.571883 8.762045 2.828602 4.830296 31 C 14.420518 13.253690 12.404932 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588496 14.014626 34 H 4.277656 4.211285 3.686126 5.762595 13.109353 35 H 6.717980 5.603385 6.057392 7.740373 14.272596 36 H 6.272697 4.752950 4.177879 2.555496 9.723018 37 H 9.182675 8.872572 7.665649 3.341613 7.708178 38 H 11.137354 10.558532 9.431925 4.075383 5.628036 39 H 13.407445 12.625569 11.581736 5.820453 3.487425 40 H 12.668296 11.238212 10.563711 4.851491 3.491760 41 H 10.205708 8.824080 8.119698 2.464676 5.649777 42 H 4.203875 2.493749 2.050607 4.786082 11.992089 43 H 3.978746 3.228538 2.077084 4.578329 11.842984 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338633 3.967132 3.593591 2.566605 1.398186 17 C 4.837186 4.968775 4.736349 3.837539 2.399219 18 C 5.236755 5.727883 5.118608 4.366369 2.801340 19 C 5.064024 5.561365 4.439494 3.856486 2.418341 20 C 4.525811 4.648635 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523020 3.577742 2.567447 3.604791 23 C 8.823940 7.182672 5.640570 4.728964 5.828508 24 C 9.024815 7.610194 5.689060 4.789558 5.745712 25 C 10.388017 9.035299 7.007986 6.158270 7.019670 26 C 11.497069 10.004215 8.128206 7.292211 8.227053 27 C 12.762686 11.326794 9.363286 8.551488 9.422389 28 C 13.026414 11.765659 9.620940 8.834877 9.575745 29 C 12.065288 10.961036 8.701242 7.931403 8.566800 30 C 10.722107 9.590840 7.360332 6.558347 7.236952 31 C 14.399847 13.173554 10.993117 10.229283 10.929352 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483177 3.737018 3.829957 2.795546 2.180507 35 H 6.035781 6.692352 6.195195 5.450042 3.885440 36 H 5.947798 5.249886 2.898852 2.193792 2.665980 37 H 9.650103 7.900618 6.552529 5.674573 6.790127 38 H 11.470721 9.839959 8.172712 7.338905 8.365190 39 H 13.631170 12.112333 10.244847 9.439312 10.353797 40 H 12.455319 11.501166 9.152760 8.425724 8.940019 41 H 10.015932 9.046871 6.723179 5.946538 6.502530 42 H 3.741557 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768326 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538723 4.670936 4.970326 4.256545 2.987647 22 C 4.474617 5.641416 6.060488 5.462000 4.277780 23 C 6.407847 7.592250 8.189982 7.757739 6.643651 24 C 6.517457 7.594273 7.959648 7.360591 6.286514 25 C 7.820760 8.806666 9.050999 8.393169 7.398446 26 C 8.937032 9.957507 10.295992 9.709499 8.708144 27 C 10.161809 11.118398 11.365196 10.735914 9.791800 28 C 10.402942 11.258884 11.334099 10.610890 9.747314 29 C 9.468052 10.261414 10.221452 9.425533 8.602028 30 C 8.144004 8.995797 9.024496 8.245395 7.352388 31 C 11.762104 12.569378 12.582927 11.841165 11.030531 32 H 4.994007 5.232325 5.484347 5.383686 5.082661 33 H 4.294109 5.439475 6.345969 6.230627 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397207 2.141838 1.089605 2.175024 3.383751 36 H 3.941723 4.854258 4.841900 3.891403 2.682006 37 H 7.263306 8.452339 9.129280 8.769127 7.671554 38 H 8.978532 10.067068 10.544715 10.047087 9.003624 39 H 11.040994 12.020765 12.328391 11.742668 10.788409 40 H 9.887682 10.583956 10.403015 9.542586 8.809217 41 H 7.483452 8.268545 8.183016 7.328568 6.472436 42 H 4.064223 5.020079 5.104666 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470383 5.546247 4.968858 3.756113 2.421038 30 C 5.104666 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620883 5.694123 4.223440 32 H 6.596906 7.811436 9.860512 10.016242 11.359711 33 H 4.653271 5.286629 6.634093 7.234624 8.680106 34 H 3.870443 4.582414 6.217920 6.558608 7.926462 35 H 6.000598 7.046091 9.119494 8.855510 9.882814 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209236 4.845877 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652971 3.404579 40 H 6.950937 6.187926 5.914541 4.624443 3.405366 41 H 4.472439 3.771623 4.066815 2.666870 2.148453 42 H 2.698383 3.901787 6.112929 5.920516 7.114299 43 H 2.777342 3.505478 5.240667 5.412084 6.726027 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500430 13.749551 13.964540 12.959594 11.630839 33 H 9.535364 10.886263 11.441275 10.746806 9.377302 34 H 8.927056 10.207508 10.589828 9.768855 8.424967 35 H 11.122129 12.143699 12.059140 10.931325 9.791068 36 H 6.254358 7.325167 7.312271 6.219059 4.920522 37 H 2.886674 4.220067 5.268322 5.306647 4.317285 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320618 9.469736 9.576162 8.553783 7.267129 43 H 7.738716 8.987955 9.342334 8.528646 7.203491 31 32 33 34 35 31 C 0.000000 32 H 15.323929 0.000000 33 H 12.859958 4.163398 0.000000 34 H 11.975917 5.211655 3.837778 0.000000 35 H 13.263178 6.136687 7.332026 4.263156 0.000000 36 H 8.629113 6.780610 5.430800 4.509917 5.818787 37 H 6.600103 10.702230 7.246463 6.963580 10.042268 38 H 4.577257 12.504132 9.267423 8.838217 11.399778 39 H 2.671444 14.637292 11.605969 11.018089 13.107225 40 H 2.674208 13.299224 11.374060 10.289249 11.054637 41 H 4.595268 10.878913 8.945060 7.879079 8.937696 42 H 10.898841 4.583465 3.831372 4.534614 6.143609 43 H 10.716430 5.131479 2.763152 4.512173 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611115 2.214122 0.000000 39 H 8.327165 4.662698 2.451956 0.000000 40 H 6.541638 6.332079 4.959925 4.304430 0.000000 41 H 4.109035 4.800553 4.301304 4.958711 2.479728 42 H 2.672822 7.088578 8.495646 10.404736 8.888829 43 H 3.319245 6.071380 7.703033 9.812222 9.057398 41 42 43 41 H 0.000000 42 H 6.523292 0.000000 43 H 6.685849 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168468 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5279310144 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2138. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2420 2263. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2138. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3183 1091. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000914 0.000000098 0.000000291 2 9 -0.000001284 -0.000001457 0.000000633 3 9 -0.000001273 -0.000000002 -0.000000500 4 8 0.000000033 -0.000000092 0.000000093 5 1 0.000000125 -0.000000347 0.000000328 6 7 -0.000000773 0.000000242 -0.000000521 7 7 -0.000001258 0.000000263 -0.000000745 8 7 -0.000000706 0.000000358 -0.000000546 9 7 0.000000426 0.000000121 0.000000092 10 7 0.000001739 0.000000450 0.000000371 11 6 -0.000001330 0.000000226 -0.000000757 12 6 -0.000000571 0.000000304 -0.000000481 13 6 -0.000000451 0.000000405 -0.000000536 14 6 -0.000000344 0.000000004 -0.000000184 15 6 -0.000000831 -0.000000349 -0.000000029 16 6 -0.000000846 -0.000000769 0.000000252 17 6 -0.000001289 -0.000001123 0.000000349 18 6 -0.000001723 -0.000001094 0.000000184 19 6 -0.000001644 -0.000000728 -0.000000060 20 6 -0.000001340 -0.000000413 -0.000000276 21 6 -0.000000199 0.000000083 -0.000000073 22 6 0.000000281 0.000000123 -0.000000015 23 6 0.000001187 0.000000197 0.000000375 24 6 0.000000937 0.000000209 0.000000190 25 6 0.000001101 0.000000232 0.000000263 26 6 0.000001641 0.000000319 0.000000423 27 6 0.000001810 0.000000329 0.000000437 28 6 0.000001431 0.000000359 0.000000305 29 6 0.000000898 0.000000303 0.000000102 30 6 0.000000719 0.000000253 0.000000131 31 6 0.000001584 0.000000410 0.000000347 32 1 -0.000001671 0.000000148 -0.000000812 33 1 -0.000000077 0.000000378 -0.000000334 34 1 -0.000000513 -0.000000767 0.000000398 35 1 -0.000002009 -0.000001414 0.000000291 36 1 -0.000000470 0.000000077 -0.000000282 37 1 0.000001652 0.000000222 0.000000514 38 1 0.000001930 0.000000356 0.000000527 39 1 0.000002213 0.000000431 0.000000574 40 1 0.000000610 0.000000267 0.000000041 41 1 0.000000322 0.000000172 0.000000002 42 1 -0.000000797 0.000000513 -0.000000735 43 1 -0.000000155 0.000000704 -0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002213 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000017 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= -1.36D-11 DEPred=-3.21D-12 R= 4.25D+00 Trust test= 4.25D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-5.06203411D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 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0.00000 0.00003 0.00003 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.134812D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197578 5.351219 7.723074 2 9 0 -0.351438 7.412393 1.488944 3 9 0 2.969388 10.153667 4.811159 4 8 0 2.744496 5.923782 5.048024 5 1 0 1.798209 5.735786 4.992919 6 7 0 5.145897 6.096525 1.610933 7 7 0 4.904099 8.155168 2.515777 8 7 0 4.750340 7.200303 3.458163 9 7 0 1.890976 7.721232 8.747830 10 7 0 -0.116453 9.160988 15.935333 11 6 0 5.139600 7.442890 1.429937 12 6 0 4.892683 5.982991 2.900741 13 6 0 4.428727 7.546255 4.818433 14 6 0 2.933028 7.315287 5.139482 15 6 0 2.023390 8.094937 4.132474 16 6 0 1.200375 7.391785 3.247519 17 6 0 0.433764 8.101281 2.335448 18 6 0 0.406893 9.497975 2.325286 19 6 0 1.252957 10.178781 3.177277 20 6 0 2.057619 9.486814 4.038905 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061423 6.429076 12.131481 27 6 0 0.705802 6.899093 13.385340 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753410 9.173304 12.535712 30 6 0 1.108299 8.692876 11.286397 31 6 0 0.182262 8.764376 14.884823 32 1 0 5.319726 7.913513 0.472842 33 1 0 4.804467 5.067712 3.467805 34 1 0 1.182467 6.309115 3.206031 35 1 0 -0.322584 9.997909 1.688759 36 1 0 2.599806 8.915536 6.602659 37 1 0 1.593519 4.616948 9.948376 38 1 0 1.182688 5.360139 11.993181 39 1 0 0.549795 6.207025 14.205492 40 1 0 0.632149 10.238553 12.699465 41 1 0 1.267585 9.378796 10.462036 42 1 0 4.684204 8.594212 4.960704 43 1 0 5.018555 6.927906 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826883 5.653944 5.607053 4.196446 4.772313 7 N 6.504100 5.406179 3.606367 4.006899 4.651472 8 N 5.303317 5.472745 3.704693 2.860170 3.635294 9 N 2.600210 7.603633 4.751535 4.200939 4.248524 10 N 9.343997 14.553727 11.586849 11.713157 11.624731 11 C 7.254940 5.491440 4.846730 4.597256 5.174354 12 C 5.560362 5.615796 4.974264 3.037933 3.743539 13 C 4.270029 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176009 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881537 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631973 4.189152 2.863390 2.976874 23 C 1.686710 8.355103 6.609419 4.428839 4.357956 24 C 2.559289 8.494383 6.074201 4.894456 4.864183 25 C 3.990160 9.714689 7.077528 6.353436 6.299854 26 C 4.678320 10.780848 8.432083 7.298179 7.209895 27 C 6.056614 11.954308 9.446304 8.638191 8.542797 28 C 6.761471 12.167616 9.300132 9.129927 9.053251 29 C 6.313117 11.240667 8.095702 8.401744 8.354751 30 C 5.005045 9.988020 6.893929 7.018712 6.987720 31 C 8.185463 13.474505 10.544046 10.554461 10.470598 32 H 8.299338 5.783225 5.418798 5.614546 6.129818 33 H 4.998355 5.999732 5.571271 2.733757 3.436551 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106567 5.794906 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119176 7.677192 5.200578 5.084314 38 H 4.389065 10.812229 8.817689 7.140878 7.037304 39 H 6.743096 12.805301 10.473008 9.421049 9.308712 40 H 7.148502 11.603035 8.227713 9.034590 9.001415 41 H 4.958647 9.327613 5.952224 6.590139 6.592749 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922621 6.719988 3.883142 2.526594 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935826 6.035553 0.000000 10 N 15.565079 14.363220 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878072 17 C 5.171863 4.474295 4.550282 6.586846 13.652201 18 C 5.876931 4.697263 5.042641 6.827033 13.624273 19 C 5.854334 4.226515 4.602381 6.121901 12.871642 20 C 5.189081 3.492227 3.579963 5.031801 12.097841 21 C 5.767082 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841305 4.853708 1.340050 8.896628 23 C 8.464714 7.974432 6.819445 2.304578 7.768995 24 C 8.872235 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331481 8.370361 2.436388 5.385378 26 C 11.290503 10.497967 9.456709 3.715767 4.829081 27 C 12.609331 11.719677 10.723706 4.856651 3.506385 28 C 13.016547 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893297 10.112867 4.213149 3.509164 30 C 10.800825 9.571886 8.762047 2.828604 4.830296 31 C 14.420515 13.253686 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588494 14.014621 34 H 4.277652 4.211283 3.686123 5.762603 13.109367 35 H 6.717971 5.603380 6.057387 7.740387 14.272624 36 H 6.272697 4.752950 4.177879 2.555496 9.723020 37 H 9.182673 8.872568 7.665645 3.341613 7.708175 38 H 11.137341 10.558516 9.431907 4.075382 5.628036 39 H 13.407434 12.625556 11.581721 5.820453 3.487425 40 H 12.668302 11.238219 10.563718 4.851492 3.491760 41 H 10.205716 8.824089 8.119708 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992081 43 H 3.978746 3.228537 2.077084 4.578322 11.842974 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769658 2.560710 1.565043 0.000000 16 C 4.338630 3.967127 3.593590 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837540 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064019 5.561360 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689054 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497060 10.004205 8.128192 7.292210 8.227064 27 C 12.762678 11.326785 9.363274 8.551487 9.422399 28 C 13.026411 11.765655 9.620934 8.834878 9.575753 29 C 12.065290 10.961038 8.701244 7.931405 8.566804 30 C 10.722110 9.590843 7.360335 6.558349 7.236956 31 C 14.399844 13.173550 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483175 3.737012 3.829955 2.795546 2.180507 35 H 6.035773 6.692344 6.195193 5.450042 3.885440 36 H 5.947797 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900615 6.552523 5.674573 6.790133 38 H 11.470707 9.839943 8.172691 7.338901 8.365202 39 H 13.631159 12.112319 10.244830 9.439310 10.353810 40 H 12.455325 11.501173 9.152767 8.425727 8.940021 41 H 10.015940 9.046879 6.723191 5.946541 6.502530 42 H 3.741557 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670940 4.970330 4.256547 2.987649 22 C 4.474623 5.641424 6.060495 5.462006 4.277783 23 C 6.407857 7.592263 8.189995 7.757748 6.643656 24 C 6.517468 7.594286 7.959662 7.360601 6.286519 25 C 7.820772 8.806682 9.051015 8.393181 7.398454 26 C 8.937052 9.957534 10.296019 9.709518 8.708154 27 C 10.161829 11.118425 11.365224 10.735934 9.791811 28 C 10.402955 11.258903 11.334119 10.610905 9.747323 29 C 9.468058 10.261422 10.221462 9.425542 8.602033 30 C 8.144008 8.995802 9.024503 8.245402 7.352393 31 C 11.762118 12.569398 12.582949 11.841181 11.030541 32 H 4.994005 5.232321 5.484341 5.383681 5.082659 33 H 4.294103 5.439468 6.345962 6.230622 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891405 2.682007 37 H 7.263317 8.452353 9.129293 8.769136 7.671560 38 H 8.978558 10.067102 10.544749 10.047109 9.003635 39 H 11.041019 12.020799 12.328425 11.742691 10.788422 40 H 9.887683 10.583957 10.403018 9.542591 8.809221 41 H 7.483448 8.268539 8.183012 7.328568 6.472437 42 H 4.064222 5.020079 5.104665 4.179106 2.923252 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811436 9.860510 10.016240 11.359708 33 H 4.653271 5.286628 6.634089 7.234621 8.680102 34 H 3.870446 4.582420 6.217930 6.558618 7.926473 35 H 6.000602 7.046100 9.119509 8.855527 9.882835 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698381 3.901783 6.112921 5.920509 7.114291 43 H 2.777341 3.505473 5.240657 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749544 13.964537 12.959597 11.630842 33 H 9.535354 10.886253 11.441270 10.746808 9.377304 34 H 8.927076 10.207527 10.589841 9.768859 8.424970 35 H 11.122162 12.143733 12.059165 10.931337 9.791077 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320601 9.469720 9.576155 8.553785 7.267132 43 H 7.738694 8.987935 9.342324 8.528647 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859954 4.163398 0.000000 34 H 11.975930 5.211653 3.837772 0.000000 35 H 13.263205 6.136678 7.332019 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818790 37 H 6.600100 10.702229 7.246459 6.963591 10.042284 38 H 4.577257 12.504119 9.267406 8.838244 11.399819 39 H 2.671444 14.637282 11.605955 11.018114 13.107268 40 H 2.674208 13.299229 11.374066 10.289248 11.054641 41 H 4.595268 10.878920 8.945069 7.879073 8.937692 42 H 10.898834 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495620 10.404715 8.888837 43 H 3.319246 6.071371 7.703001 9.812195 9.057407 41 42 43 41 H 0.000000 42 H 6.523305 0.000000 43 H 6.685864 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277445608 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1023. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2615 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3396 2693. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000844 0.000000142 0.000000266 2 9 -0.000001279 -0.000001454 0.000000626 3 9 -0.000001305 -0.000000033 -0.000000530 4 8 0.000000070 -0.000000007 0.000000049 5 1 0.000000062 -0.000000361 0.000000320 6 7 -0.000000911 0.000000239 -0.000000573 7 7 -0.000001241 0.000000287 -0.000000734 8 7 -0.000000742 0.000000337 -0.000000641 9 7 0.000000391 0.000000167 0.000000024 10 7 0.000001732 0.000000442 0.000000344 11 6 -0.000001267 0.000000199 -0.000000675 12 6 -0.000000428 0.000000344 -0.000000423 13 6 -0.000000545 0.000000439 -0.000000549 14 6 -0.000000366 -0.000000007 -0.000000141 15 6 -0.000000825 -0.000000436 -0.000000015 16 6 -0.000000821 -0.000000746 0.000000275 17 6 -0.000001255 -0.000001073 0.000000381 18 6 -0.000001690 -0.000001120 0.000000190 19 6 -0.000001744 -0.000000762 -0.000000134 20 6 -0.000001242 -0.000000380 -0.000000179 21 6 -0.000000167 0.000000072 -0.000000175 22 6 0.000000343 0.000000065 0.000000094 23 6 0.000001273 0.000000174 0.000000348 24 6 0.000000901 0.000000197 0.000000248 25 6 0.000001103 0.000000273 0.000000244 26 6 0.000001629 0.000000335 0.000000402 27 6 0.000001788 0.000000410 0.000000452 28 6 0.000001431 0.000000338 0.000000298 29 6 0.000000895 0.000000269 0.000000178 30 6 0.000000753 0.000000199 0.000000102 31 6 0.000001601 0.000000413 0.000000357 32 1 -0.000001679 0.000000145 -0.000000820 33 1 -0.000000078 0.000000357 -0.000000325 34 1 -0.000000528 -0.000000766 0.000000404 35 1 -0.000002017 -0.000001416 0.000000314 36 1 -0.000000485 0.000000102 -0.000000269 37 1 0.000001644 0.000000201 0.000000514 38 1 0.000001916 0.000000333 0.000000520 39 1 0.000002205 0.000000431 0.000000570 40 1 0.000000613 0.000000267 0.000000043 41 1 0.000000328 0.000000180 -0.000000011 42 1 -0.000000770 0.000000526 -0.000000755 43 1 -0.000000134 0.000000677 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002205 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000013 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= 1.41D-11 DEPred=-3.13D-12 R=-4.50D+00 Trust test=-4.50D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.50809926D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 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2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 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0.00000 -0.00000 -0.00000 0.00938 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D29 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 -0.00000 -0.00000 1.14619 D31 -0.96776 -0.00000 0.00000 -0.00000 -0.00000 -0.96776 D32 -3.01125 -0.00000 0.00000 -0.00000 -0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 -0.00000 -0.00000 -3.04700 D34 1.12223 -0.00000 0.00000 -0.00000 -0.00000 1.12223 D35 -0.92126 -0.00000 0.00000 -0.00000 -0.00000 -0.92126 D36 -0.95802 -0.00000 0.00000 -0.00000 -0.00000 -0.95802 D37 -3.07197 0.00000 0.00000 -0.00000 -0.00000 -3.07197 D38 1.16773 0.00000 0.00000 -0.00000 -0.00000 1.16773 D39 -0.04576 -0.00000 0.00000 0.00000 0.00000 -0.04576 D40 -3.12752 -0.00000 0.00000 0.00000 0.00000 -3.12752 D41 1.99850 -0.00000 0.00000 0.00000 0.00000 1.99850 D42 -1.08325 -0.00000 0.00000 0.00000 0.00000 -1.08325 D43 -2.17921 0.00000 0.00000 0.00000 0.00000 -2.17921 D44 1.02222 -0.00000 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D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.089946D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197586 5.351219 7.723074 2 9 0 -0.351445 7.412387 1.488956 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744505 5.923782 5.048024 5 1 0 1.798218 5.735784 4.992920 6 7 0 5.145897 6.096527 1.610930 7 7 0 4.904096 8.155170 2.515771 8 7 0 4.750342 7.200306 3.458159 9 7 0 1.890981 7.721232 8.747829 10 7 0 -0.116463 9.160990 15.935328 11 6 0 5.139596 7.442891 1.429932 12 6 0 4.892687 5.982994 2.900738 13 6 0 4.428731 7.546259 4.818429 14 6 0 2.933033 7.315287 5.139483 15 6 0 2.023391 8.094936 4.132477 16 6 0 1.200374 7.391782 3.247525 17 6 0 0.433758 8.101276 2.335457 18 6 0 0.406884 9.497970 2.325296 19 6 0 1.252949 10.178778 3.177284 20 6 0 2.057617 9.486812 4.038908 21 6 0 2.582353 7.838042 6.474528 22 6 0 2.215819 7.116936 7.596726 23 6 0 1.756139 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061403 6.429075 12.131475 27 6 0 0.705780 6.899093 13.385334 28 6 0 0.549583 8.275699 13.592401 29 6 0 0.753425 9.173306 12.535714 30 6 0 1.108317 8.692877 11.286399 31 6 0 0.182254 8.764377 14.884820 32 1 0 5.319718 7.913513 0.472836 33 1 0 4.804476 5.067715 3.467805 34 1 0 1.182468 6.309111 3.206038 35 1 0 -0.322597 9.997902 1.688772 36 1 0 2.599812 8.915537 6.602660 37 1 0 1.593525 4.616947 9.948375 38 1 0 1.182654 5.360137 11.993172 39 1 0 0.549757 6.207024 14.205482 40 1 0 0.632177 10.238556 12.699470 41 1 0 1.267617 9.378798 10.462042 42 1 0 4.684206 8.594217 4.960699 43 1 0 5.018562 6.927913 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043452 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826883 5.653949 5.607054 4.196444 4.772310 7 N 6.504102 5.406180 3.606368 4.006898 4.651469 8 N 5.303318 5.472748 3.704693 2.860169 3.635292 9 N 2.600210 7.603625 4.751535 4.200939 4.248524 10 N 9.343998 14.553711 11.586847 11.713157 11.624730 11 C 7.254940 5.491443 4.846731 4.597254 5.174350 12 C 5.560363 5.615801 4.974265 3.037932 3.743538 13 C 4.270032 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018851 2.345450 3.633507 2.789473 2.479143 17 C 6.300819 1.344499 4.095220 4.176008 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392823 2.688777 22 C 1.770325 6.631967 4.189152 2.863390 2.976873 23 C 1.686710 8.355093 6.609419 4.428839 4.357954 24 C 2.559289 8.494373 6.074201 4.894456 4.864182 25 C 3.990160 9.714677 7.077527 6.353436 6.299853 26 C 4.678321 10.780828 8.432084 7.298180 7.209890 27 C 6.056615 11.954288 9.446304 8.638192 8.542793 28 C 6.761471 12.167602 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095700 8.401743 8.354752 30 C 5.005045 9.988016 6.893927 7.018712 6.987721 31 C 8.185463 13.474490 10.544045 10.554461 10.470597 32 H 8.299338 5.783227 5.418799 5.614544 6.129814 33 H 4.998356 5.999738 5.571271 2.733757 3.436550 34 H 4.727752 2.553131 4.533223 2.445680 1.975044 35 H 8.022207 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119165 7.677192 5.200578 5.084313 38 H 4.389066 10.812204 8.817691 7.140879 7.037298 39 H 6.743096 12.805276 10.473009 9.421049 9.308707 40 H 7.148502 11.603033 8.227710 9.034590 9.001418 41 H 4.958647 9.327616 5.952221 6.590138 6.592753 42 H 4.932650 6.229568 2.322682 3.301710 4.062094 43 H 3.922626 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935828 6.035555 0.000000 10 N 15.565081 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321026 13 C 3.592228 2.428781 1.439948 4.680916 12.118234 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483512 3.303910 2.948105 4.632350 12.042539 16 C 4.463550 3.851724 3.561362 5.553272 12.878063 17 C 5.171867 4.474297 4.550285 6.586839 13.652187 18 C 5.876936 4.697266 5.042645 6.827026 13.624259 19 C 5.854338 4.226518 4.602384 6.121895 12.871631 20 C 5.189084 3.492228 3.579965 5.031797 12.097834 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841306 4.853709 1.340050 8.896628 23 C 8.464714 7.974434 6.819447 2.304577 7.768996 24 C 8.872236 8.023580 7.007090 1.339337 6.856053 25 C 10.294593 9.331484 8.370364 2.436388 5.385378 26 C 11.290507 10.497974 9.456716 3.715767 4.829081 27 C 12.609335 11.719683 10.723712 4.856651 3.506385 28 C 13.016549 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893297 10.112866 4.213148 3.509164 30 C 10.800824 9.571885 8.762046 2.828603 4.830296 31 C 14.420517 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588495 14.014623 34 H 4.277655 4.211284 3.686125 5.762598 13.109358 35 H 6.717978 5.603384 6.057391 7.740378 14.272606 36 H 6.272697 4.752951 4.177880 2.555496 9.723019 37 H 9.182674 8.872570 7.665647 3.341613 7.708177 38 H 11.137348 10.558526 9.431917 4.075383 5.628036 39 H 13.407440 12.625564 11.581730 5.820453 3.487425 40 H 12.668299 11.238216 10.563714 4.851492 3.491760 41 H 10.205712 8.824084 8.119703 2.464677 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992087 43 H 3.978746 3.228538 2.077084 4.578326 11.842981 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338632 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968773 4.736349 3.837539 2.399219 18 C 5.236753 5.727881 5.118608 4.366369 2.801340 19 C 5.064023 5.561364 4.439494 3.856486 2.418341 20 C 4.525811 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523020 3.577741 2.567447 3.604793 23 C 8.823938 7.182670 5.640567 4.728964 5.828510 24 C 9.024814 7.610192 5.689058 4.789557 5.745715 25 C 10.388016 9.035297 7.007983 6.158270 7.019673 26 C 11.497065 10.004210 8.128200 7.292210 8.227058 27 C 12.762683 11.326790 9.363281 8.551487 9.422393 28 C 13.026413 11.765658 9.620938 8.834877 9.575747 29 C 12.065290 10.961037 8.701243 7.931403 8.566801 30 C 10.722109 9.590841 7.360334 6.558348 7.236953 31 C 14.399846 13.173552 10.993116 10.229283 10.929355 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483176 3.737016 3.829956 2.795546 2.180507 35 H 6.035779 6.692350 6.195194 5.450042 3.885440 36 H 5.947798 5.249886 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552527 5.674573 6.790130 38 H 11.470715 9.839952 8.172703 7.338903 8.365195 39 H 13.631165 12.112326 10.244840 9.439311 10.353802 40 H 12.455322 11.501169 9.152764 8.425725 8.940019 41 H 10.015936 9.046875 6.723185 5.946539 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474619 5.641419 6.060490 5.462002 4.277781 23 C 6.407851 7.592255 8.189987 7.757743 6.643653 24 C 6.517461 7.594278 7.959654 7.360594 6.286516 25 C 7.820764 8.806672 9.051005 8.393173 7.398449 26 C 8.937040 9.957517 10.296002 9.709506 8.708148 27 C 10.161817 11.118408 11.365207 10.735921 9.791804 28 C 10.402947 11.258891 11.334106 10.610895 9.747317 29 C 9.468054 10.261416 10.221454 9.425535 8.602029 30 C 8.144005 8.995798 9.024497 8.245397 7.352389 31 C 11.762109 12.569385 12.582935 11.841170 11.030535 32 H 4.994006 5.232324 5.484346 5.383685 5.082661 33 H 4.294107 5.439473 6.345967 6.230626 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854258 4.841901 3.891403 2.682006 37 H 7.263310 8.452344 9.129285 8.769130 7.671556 38 H 8.978543 10.067082 10.544729 10.047096 9.003628 39 H 11.041004 12.020779 12.328404 11.742677 10.788414 40 H 9.887681 10.583954 10.403014 9.542587 8.809218 41 H 7.483449 8.268541 8.183013 7.328567 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016241 11.359710 33 H 4.653271 5.286628 6.634091 7.234622 8.680104 34 H 3.870444 4.582416 6.217924 6.558612 7.926466 35 H 6.000600 7.046095 9.119500 8.855516 9.882822 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652970 3.404579 40 H 6.950938 6.187926 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112926 5.920514 7.114297 43 H 2.777341 3.505476 5.240663 5.412081 6.726024 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500427 13.749548 13.964539 12.959596 11.630841 33 H 9.535359 10.886258 11.441272 10.746807 9.377303 34 H 8.927064 10.207515 10.589832 9.768856 8.424967 35 H 11.122142 12.143712 12.059149 10.931328 9.791070 36 H 6.254358 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320611 9.469730 9.576160 8.553785 7.267132 43 H 7.738707 8.987946 9.342330 8.528647 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859956 4.163398 0.000000 34 H 11.975922 5.211653 3.837776 0.000000 35 H 13.263187 6.136684 7.332025 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702229 7.246460 6.963584 10.042274 38 H 4.577257 12.504126 9.267415 8.838228 11.399794 39 H 2.671444 14.637288 11.605962 11.018099 13.107242 40 H 2.674208 13.299227 11.374063 10.289247 11.054636 41 H 4.595268 10.878917 8.945064 7.879075 8.937692 42 H 10.898839 4.583465 3.831372 4.534613 6.143608 43 H 10.716427 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611114 2.214123 0.000000 39 H 8.327164 4.662698 2.451956 0.000000 40 H 6.541640 6.332077 4.959925 4.304430 0.000000 41 H 4.109037 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495635 10.404728 8.888834 43 H 3.319245 6.071377 7.703019 9.812211 9.057403 41 42 43 41 H 0.000000 42 H 6.523299 0.000000 43 H 6.685856 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278637104 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000015 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3212. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2834 2589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3212. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2446 2018. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000900 0.000000101 0.000000284 2 9 -0.000001273 -0.000001446 0.000000645 3 9 -0.000001283 -0.000000010 -0.000000512 4 8 0.000000043 -0.000000086 0.000000079 5 1 0.000000112 -0.000000346 0.000000327 6 7 -0.000000802 0.000000237 -0.000000535 7 7 -0.000001253 0.000000266 -0.000000743 8 7 -0.000000718 0.000000361 -0.000000552 9 7 0.000000426 0.000000136 0.000000072 10 7 0.000001738 0.000000448 0.000000366 11 6 -0.000001317 0.000000217 -0.000000737 12 6 -0.000000538 0.000000318 -0.000000483 13 6 -0.000000472 0.000000412 -0.000000546 14 6 -0.000000347 0.000000012 -0.000000167 15 6 -0.000000835 -0.000000376 -0.000000034 16 6 -0.000000850 -0.000000754 0.000000247 17 6 -0.000001283 -0.000001118 0.000000353 18 6 -0.000001716 -0.000001121 0.000000182 19 6 -0.000001674 -0.000000727 -0.000000083 20 6 -0.000001304 -0.000000406 -0.000000237 21 6 -0.000000193 0.000000079 -0.000000103 22 6 0.000000289 0.000000119 0.000000011 23 6 0.000001205 0.000000192 0.000000374 24 6 0.000000922 0.000000195 0.000000207 25 6 0.000001101 0.000000236 0.000000260 26 6 0.000001637 0.000000321 0.000000421 27 6 0.000001804 0.000000345 0.000000435 28 6 0.000001430 0.000000359 0.000000306 29 6 0.000000898 0.000000295 0.000000120 30 6 0.000000726 0.000000248 0.000000128 31 6 0.000001588 0.000000409 0.000000346 32 1 -0.000001673 0.000000146 -0.000000812 33 1 -0.000000077 0.000000373 -0.000000332 34 1 -0.000000514 -0.000000765 0.000000400 35 1 -0.000002008 -0.000001412 0.000000299 36 1 -0.000000474 0.000000088 -0.000000277 37 1 0.000001651 0.000000218 0.000000514 38 1 0.000001927 0.000000351 0.000000524 39 1 0.000002211 0.000000431 0.000000572 40 1 0.000000612 0.000000265 0.000000041 41 1 0.000000325 0.000000175 -0.000000003 42 1 -0.000000792 0.000000516 -0.000000738 43 1 -0.000000150 0.000000697 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002211 RMS 0.000000773 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 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= -2.09D-11 DEPred=-1.09D-12 R= 1.92D+01 Trust test= 1.92D+01 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.57315879D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 -0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 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0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 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0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.160854D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197579 5.351219 7.723074 2 9 0 -0.351439 7.412393 1.488945 3 9 0 2.969389 10.153668 4.811160 4 8 0 2.744497 5.923782 5.048024 5 1 0 1.798210 5.735786 4.992919 6 7 0 5.145897 6.096525 1.610933 7 7 0 4.904099 8.155167 2.515776 8 7 0 4.750340 7.200303 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116454 9.160988 15.935332 11 6 0 5.139599 7.442890 1.429936 12 6 0 4.892683 5.982991 2.900741 13 6 0 4.428727 7.546255 4.818432 14 6 0 2.933028 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132475 16 6 0 1.200375 7.391785 3.247519 17 6 0 0.433764 8.101281 2.335449 18 6 0 0.406892 9.497975 2.325288 19 6 0 1.252956 10.178781 3.177278 20 6 0 2.057619 9.486814 4.038906 21 6 0 2.582347 7.838042 6.474528 22 6 0 2.215813 7.116936 7.596725 23 6 0 1.756134 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061422 6.429076 12.131481 27 6 0 0.705801 6.899093 13.385340 28 6 0 0.549587 8.275698 13.592404 29 6 0 0.753410 9.173304 12.535712 30 6 0 1.108300 8.692876 11.286397 31 6 0 0.182261 8.764376 14.884823 32 1 0 5.319725 7.913512 0.472841 33 1 0 4.804468 5.067712 3.467806 34 1 0 1.182467 6.309115 3.206032 35 1 0 -0.322585 9.997909 1.688760 36 1 0 2.599807 8.915537 6.602659 37 1 0 1.593519 4.616947 9.948375 38 1 0 1.182687 5.360139 11.993180 39 1 0 0.549793 6.207025 14.205491 40 1 0 0.632150 10.238553 12.699465 41 1 0 1.267586 9.378796 10.462036 42 1 0 4.684204 8.594213 4.960704 43 1 0 5.018555 6.927907 5.499764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043457 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653945 5.607053 4.196446 4.772312 7 N 6.504100 5.406179 3.606368 4.006899 4.651471 8 N 5.303317 5.472745 3.704693 2.860170 3.635293 9 N 2.600210 7.603632 4.751535 4.200939 4.248524 10 N 9.343997 14.553725 11.586849 11.713157 11.624731 11 C 7.254939 5.491440 4.846731 4.597256 5.174353 12 C 5.560361 5.615797 4.974265 3.037933 3.743539 13 C 4.270029 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176008 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697904 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770325 6.631972 4.189152 2.863390 2.976874 23 C 1.686710 8.355102 6.609419 4.428839 4.357955 24 C 2.559289 8.494382 6.074201 4.894456 4.864183 25 C 3.990160 9.714688 7.077528 6.353435 6.299854 26 C 4.678320 10.780847 8.432083 7.298179 7.209894 27 C 6.056614 11.954306 9.446303 8.638191 8.542797 28 C 6.761471 12.167615 9.300132 9.129927 9.053251 29 C 6.313117 11.240665 8.095701 8.401743 8.354751 30 C 5.005045 9.988019 6.893929 7.018712 6.987719 31 C 8.185463 13.474503 10.544046 10.554461 10.470598 32 H 8.299338 5.783225 5.418799 5.614546 6.129817 33 H 4.998355 5.999733 5.571271 2.733757 3.436550 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022212 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119175 7.677192 5.200578 5.084314 38 H 4.389066 10.812227 8.817689 7.140878 7.037304 39 H 6.743096 12.805299 10.473008 9.421049 9.308712 40 H 7.148502 11.603034 8.227713 9.034590 9.001415 41 H 4.958647 9.327612 5.952224 6.590138 6.592749 42 H 4.932647 6.229567 2.322683 3.301710 4.062094 43 H 3.922621 6.719988 3.883142 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042544 16 C 4.463548 3.851723 3.561360 5.553276 12.878071 17 C 5.171863 4.474295 4.550283 6.586845 13.652199 18 C 5.876932 4.697264 5.042642 6.827032 13.624271 19 C 5.854335 4.226516 4.602382 6.121900 12.871641 20 C 5.189082 3.492227 3.579964 5.031800 12.097840 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841305 4.853708 1.340050 8.896628 23 C 8.464713 7.974432 6.819445 2.304578 7.768995 24 C 8.872235 8.023578 7.007088 1.339337 6.856052 25 C 10.294592 9.331482 8.370361 2.436388 5.385378 26 C 11.290502 10.497968 9.456709 3.715767 4.829081 27 C 12.609331 11.719677 10.723706 4.856651 3.506385 28 C 13.016547 11.902436 11.022960 5.057337 2.591653 29 C 12.170099 10.893298 10.112867 4.213149 3.509164 30 C 10.800825 9.571886 8.762048 2.828604 4.830296 31 C 14.420515 13.253687 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588494 14.014621 34 H 4.277652 4.211283 3.686123 5.762602 13.109366 35 H 6.717973 5.603381 6.057388 7.740386 14.272622 36 H 6.272698 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872568 7.665645 3.341613 7.708176 38 H 11.137340 10.558517 9.431908 4.075382 5.628036 39 H 13.407434 12.625557 11.581722 5.820453 3.487425 40 H 12.668302 11.238219 10.563718 4.851492 3.491760 41 H 10.205716 8.824089 8.119708 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786078 11.992082 43 H 3.978746 3.228538 2.077084 4.578323 11.842975 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769659 2.560710 1.565043 0.000000 16 C 4.338630 3.967127 3.593590 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837539 2.399219 18 C 5.236750 5.727878 5.118607 4.366369 2.801340 19 C 5.064020 5.561361 4.439493 3.856486 2.418341 20 C 4.525809 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689055 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497060 10.004205 8.128192 7.292210 8.227064 27 C 12.762678 11.326785 9.363274 8.551487 9.422399 28 C 13.026411 11.765655 9.620935 8.834877 9.575752 29 C 12.065291 10.961038 8.701244 7.931404 8.566804 30 C 10.722110 9.590843 7.360336 6.558349 7.236955 31 C 14.399844 13.173550 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483175 3.737013 3.829955 2.795546 2.180507 35 H 6.035775 6.692346 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552523 5.674573 6.790133 38 H 11.470707 9.839943 8.172692 7.338901 8.365202 39 H 13.631159 12.112319 10.244830 9.439310 10.353810 40 H 12.455325 11.501172 9.152768 8.425727 8.940021 41 H 10.015940 9.046879 6.723191 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970329 4.256547 2.987648 22 C 4.474623 5.641423 6.060495 5.462005 4.277783 23 C 6.407856 7.592262 8.189994 7.757748 6.643656 24 C 6.517467 7.594286 7.959661 7.360600 6.286519 25 C 7.820771 8.806681 9.051014 8.393180 7.398453 26 C 8.937051 9.957532 10.296017 9.709517 8.708154 27 C 10.161828 11.118423 11.365223 10.735933 9.791810 28 C 10.402954 11.258901 11.334118 10.610904 9.747322 29 C 9.468057 10.261421 10.221460 9.425540 8.602033 30 C 8.144008 8.995801 9.024502 8.245401 7.352392 31 C 11.762117 12.569397 12.582947 11.841180 11.030540 32 H 4.994005 5.232321 5.484342 5.383682 5.082660 33 H 4.294104 5.439469 6.345963 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263316 8.452352 9.129292 8.769135 7.671559 38 H 8.978557 10.067100 10.544747 10.047108 9.003635 39 H 11.041018 12.020797 12.328423 11.742690 10.788421 40 H 9.887682 10.583956 10.403017 9.542590 8.809221 41 H 7.483448 8.268538 8.183012 7.328567 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811436 9.860510 10.016240 11.359709 33 H 4.653271 5.286627 6.634089 7.234620 8.680102 34 H 3.870445 4.582419 6.217930 6.558617 7.926473 35 H 6.000602 7.046100 9.119508 8.855526 9.882833 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472443 3.771625 4.066814 2.666870 2.148453 42 H 2.698382 3.901783 6.112922 5.920510 7.114292 43 H 2.777341 3.505473 5.240657 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500423 13.749544 13.964537 12.959597 11.630842 33 H 9.535353 10.886253 11.441270 10.746808 9.377304 34 H 8.927076 10.207526 10.589840 9.768859 8.424970 35 H 11.122160 12.143731 12.059163 10.931336 9.791076 36 H 6.254357 7.325166 7.312272 6.219062 4.920525 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320602 9.469721 9.576156 8.553785 7.267133 43 H 7.738695 8.987935 9.342324 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975929 5.211653 3.837772 0.000000 35 H 13.263203 6.136680 7.332020 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818789 37 H 6.600101 10.702228 7.246459 6.963590 10.042283 38 H 4.577257 12.504120 9.267406 8.838243 11.399817 39 H 2.671444 14.637282 11.605955 11.018113 13.107265 40 H 2.674208 13.299230 11.374066 10.289248 11.054640 41 H 4.595268 10.878920 8.945068 7.879073 8.937691 42 H 10.898835 4.583464 3.831372 4.534612 6.143608 43 H 10.716422 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332076 4.959925 4.304430 0.000000 41 H 4.109040 4.800551 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495622 10.404717 8.888838 43 H 3.319246 6.071371 7.703002 9.812196 9.057407 41 42 43 41 H 0.000000 42 H 6.523306 0.000000 43 H 6.685864 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168472 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277608761 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2933 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2007 724. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000859 0.000000128 0.000000270 2 9 -0.000001277 -0.000001451 0.000000631 3 9 -0.000001301 -0.000000028 -0.000000528 4 8 0.000000060 -0.000000030 0.000000058 5 1 0.000000073 -0.000000359 0.000000321 6 7 -0.000000882 0.000000239 -0.000000553 7 7 -0.000001245 0.000000286 -0.000000740 8 7 -0.000000733 0.000000339 -0.000000619 9 7 0.000000395 0.000000160 0.000000035 10 7 0.000001733 0.000000444 0.000000350 11 6 -0.000001281 0.000000208 -0.000000691 12 6 -0.000000459 0.000000331 -0.000000442 13 6 -0.000000525 0.000000432 -0.000000550 14 6 -0.000000357 0.000000005 -0.000000146 15 6 -0.000000829 -0.000000418 -0.000000021 16 6 -0.000000827 -0.000000752 0.000000271 17 6 -0.000001268 -0.000001085 0.000000369 18 6 -0.000001695 -0.000001116 0.000000190 19 6 -0.000001727 -0.000000753 -0.000000122 20 6 -0.000001256 -0.000000387 -0.000000191 21 6 -0.000000173 0.000000071 -0.000000161 22 6 0.000000332 0.000000079 0.000000078 23 6 0.000001255 0.000000180 0.000000351 24 6 0.000000913 0.000000197 0.000000238 25 6 0.000001102 0.000000266 0.000000247 26 6 0.000001630 0.000000331 0.000000409 27 6 0.000001791 0.000000396 0.000000450 28 6 0.000001430 0.000000344 0.000000303 29 6 0.000000897 0.000000274 0.000000164 30 6 0.000000746 0.000000213 0.000000109 31 6 0.000001599 0.000000409 0.000000348 32 1 -0.000001677 0.000000146 -0.000000817 33 1 -0.000000078 0.000000362 -0.000000327 34 1 -0.000000523 -0.000000766 0.000000403 35 1 -0.000002013 -0.000001415 0.000000311 36 1 -0.000000482 0.000000099 -0.000000271 37 1 0.000001645 0.000000205 0.000000514 38 1 0.000001919 0.000000337 0.000000520 39 1 0.000002205 0.000000431 0.000000570 40 1 0.000000614 0.000000267 0.000000042 41 1 0.000000327 0.000000178 -0.000000009 42 1 -0.000000775 0.000000524 -0.000000750 43 1 -0.000000139 0.000000682 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002205 RMS 0.000000773 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 151 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 Trust test= 0.00D+00 RLast= 3.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-8.72824538D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 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-0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.13685 -0.00000 0.00000 -0.00000 -0.00000 3.13685 D10 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D11 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10648 0.00000 0.00000 0.00000 0.00000 -3.10648 D14 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D15 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D16 0.00663 -0.00000 0.00000 -0.00000 -0.00000 0.00663 D17 -3.13563 -0.00000 0.00000 -0.00000 -0.00000 -3.13563 D18 3.10428 -0.00000 0.00000 -0.00000 -0.00000 3.10427 D19 -0.03799 0.00000 0.00000 -0.00000 -0.00000 -0.03799 D20 1.78242 0.00000 0.00000 -0.00000 -0.00000 1.78242 D21 -0.33284 -0.00000 0.00000 -0.00000 -0.00000 -0.33284 D22 -2.41164 0.00000 0.00000 -0.00000 -0.00000 -2.41164 D23 -1.31094 0.00000 0.00000 -0.00000 -0.00000 -1.31094 D24 2.85700 -0.00000 0.00000 -0.00000 -0.00000 2.85699 D25 0.77819 -0.00000 0.00000 -0.00000 -0.00000 0.77819 D26 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D29 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 -0.00000 -0.00000 1.14619 D31 -0.96776 -0.00000 0.00000 -0.00000 -0.00000 -0.96776 D32 -3.01125 -0.00000 0.00000 -0.00000 -0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 -0.00000 -0.00000 -3.04700 D34 1.12223 -0.00000 0.00000 -0.00000 -0.00000 1.12223 D35 -0.92126 -0.00000 0.00000 -0.00000 -0.00000 -0.92126 D36 -0.95802 -0.00000 0.00000 -0.00000 -0.00000 -0.95802 D37 -3.07197 0.00000 0.00000 -0.00000 -0.00000 -3.07197 D38 1.16773 0.00000 0.00000 -0.00000 -0.00000 1.16773 D39 -0.04576 -0.00000 0.00000 0.00000 0.00000 -0.04576 D40 -3.12752 -0.00000 0.00000 0.00000 0.00000 -3.12752 D41 1.99850 -0.00000 0.00000 0.00000 0.00000 1.99850 D42 -1.08325 -0.00000 0.00000 0.00000 0.00000 -1.08325 D43 -2.17921 0.00000 0.00000 0.00000 0.00000 -2.17921 D44 1.02222 0.00000 0.00000 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D81 0.06755 -0.00000 0.00000 -0.00001 -0.00001 0.06754 D82 -3.07372 -0.00000 0.00000 -0.00001 -0.00001 -3.07373 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D90 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 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=-3.938975D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197584 5.351219 7.723074 2 9 0 -0.351443 7.412390 1.488952 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744502 5.923782 5.048024 5 1 0 1.798215 5.735785 4.992919 6 7 0 5.145897 6.096525 1.610931 7 7 0 4.904097 8.155169 2.515773 8 7 0 4.750341 7.200305 3.458160 9 7 0 1.890980 7.721232 8.747829 10 7 0 -0.116460 9.160989 15.935329 11 6 0 5.139597 7.442890 1.429933 12 6 0 4.892686 5.982993 2.900739 13 6 0 4.428730 7.546257 4.818430 14 6 0 2.933032 7.315287 5.139482 15 6 0 2.023391 8.094936 4.132477 16 6 0 1.200374 7.391783 3.247523 17 6 0 0.433760 8.101278 2.335455 18 6 0 0.406886 9.497972 2.325294 19 6 0 1.252952 10.178779 3.177282 20 6 0 2.057618 9.486813 4.038907 21 6 0 2.582351 7.838042 6.474528 22 6 0 2.215817 7.116936 7.596726 23 6 0 1.756137 5.499255 9.344247 24 6 0 1.640006 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061410 6.429075 12.131477 27 6 0 0.705788 6.899093 13.385336 28 6 0 0.549585 8.275699 13.592402 29 6 0 0.753419 9.173305 12.535713 30 6 0 1.108310 8.692877 11.286398 31 6 0 0.182256 8.764377 14.884821 32 1 0 5.319720 7.913512 0.472837 33 1 0 4.804473 5.067714 3.467806 34 1 0 1.182468 6.309113 3.206036 35 1 0 -0.322593 9.997905 1.688768 36 1 0 2.599810 8.915537 6.602660 37 1 0 1.593523 4.616947 9.948375 38 1 0 1.182666 5.360138 11.993175 39 1 0 0.549770 6.207024 14.205485 40 1 0 0.632167 10.238555 12.699468 41 1 0 1.267605 9.378798 10.462040 42 1 0 4.684206 8.594216 4.960700 43 1 0 5.018560 6.927911 5.499762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043453 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653948 5.607054 4.196444 4.772311 7 N 6.504101 5.406180 3.606369 4.006898 4.651470 8 N 5.303318 5.472747 3.704693 2.860169 3.635292 9 N 2.600210 7.603627 4.751535 4.200939 4.248524 10 N 9.343998 14.553715 11.586848 11.713156 11.624730 11 C 7.254940 5.491442 4.846732 4.597255 5.174351 12 C 5.560362 5.615800 4.974265 3.037932 3.743538 13 C 4.270031 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018853 2.345450 3.633507 2.789473 2.479143 17 C 6.300820 1.344499 4.095220 4.176008 3.810435 18 C 7.038337 2.371536 3.629860 5.064834 4.817269 19 C 6.697902 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631969 4.189152 2.863390 2.976873 23 C 1.686710 8.355096 6.609419 4.428839 4.357955 24 C 2.559289 8.494376 6.074201 4.894456 4.864182 25 C 3.990160 9.714680 7.077527 6.353435 6.299853 26 C 4.678320 10.780834 8.432083 7.298180 7.209892 27 C 6.056614 11.954294 9.446304 8.638191 8.542794 28 C 6.761471 12.167606 9.300131 9.129927 9.053250 29 C 6.313117 11.240661 8.095700 8.401743 8.354752 30 C 5.005045 9.988016 6.893928 7.018712 6.987720 31 C 8.185463 13.474494 10.544045 10.554461 10.470597 32 H 8.299338 5.783226 5.418800 5.614544 6.129815 33 H 4.998355 5.999737 5.571271 2.733757 3.436550 34 H 4.727754 2.553131 4.533223 2.445680 1.975045 35 H 8.022208 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119168 7.677192 5.200578 5.084313 38 H 4.389066 10.812212 8.817690 7.140879 7.037300 39 H 6.743096 12.805284 10.473009 9.421049 9.308708 40 H 7.148502 11.603032 8.227711 9.034590 9.001417 41 H 4.958647 9.327614 5.952222 6.590138 6.592751 42 H 4.932649 6.229567 2.322682 3.301710 4.062094 43 H 3.922624 6.719989 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565080 14.363223 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798543 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369096 15 C 4.483512 3.303910 2.948105 4.632350 12.042540 16 C 4.463549 3.851724 3.561361 5.553273 12.878066 17 C 5.171866 4.474296 4.550284 6.586841 13.652191 18 C 5.876936 4.697265 5.042644 6.827028 13.624262 19 C 5.854338 4.226518 4.602383 6.121896 12.871634 20 C 5.189083 3.492228 3.579964 5.031798 12.097836 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841306 4.853708 1.340050 8.896628 23 C 8.464714 7.974433 6.819446 2.304577 7.768995 24 C 8.872235 8.023580 7.007089 1.339337 6.856052 25 C 10.294593 9.331483 8.370363 2.436388 5.385378 26 C 11.290505 10.497972 9.456714 3.715767 4.829081 27 C 12.609333 11.719681 10.723710 4.856651 3.506385 28 C 13.016548 11.902437 11.022962 5.057337 2.591653 29 C 12.170098 10.893297 10.112867 4.213149 3.509164 30 C 10.800824 9.571885 8.762047 2.828603 4.830296 31 C 14.420517 13.253688 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762599 13.109360 35 H 6.717976 5.603383 6.057390 7.740380 14.272611 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872569 7.665646 3.341613 7.708177 38 H 11.137345 10.558522 9.431914 4.075382 5.628036 39 H 13.407437 12.625562 11.581727 5.820453 3.487425 40 H 12.668300 11.238218 10.563716 4.851492 3.491760 41 H 10.205713 8.824086 8.119705 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786080 11.992086 43 H 3.978746 3.228538 2.077084 4.578325 11.842979 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967129 3.593590 2.566605 1.398186 17 C 4.837183 4.968772 4.736348 3.837539 2.399219 18 C 5.236753 5.727881 5.118608 4.366369 2.801340 19 C 5.064023 5.561364 4.439494 3.856486 2.418341 20 C 4.525811 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577740 2.567447 3.604793 23 C 8.823938 7.182669 5.640566 4.728964 5.828511 24 C 9.024814 7.610191 5.689057 4.789557 5.745716 25 C 10.388015 9.035296 7.007982 6.158270 7.019674 26 C 11.497063 10.004208 8.128197 7.292210 8.227060 27 C 12.762681 11.326788 9.363279 8.551487 9.422395 28 C 13.026413 11.765657 9.620937 8.834877 9.575749 29 C 12.065290 10.961037 8.701244 7.931404 8.566802 30 C 10.722110 9.590842 7.360335 6.558348 7.236954 31 C 14.399845 13.173551 10.993115 10.229284 10.929356 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483175 3.737015 3.829956 2.795546 2.180507 35 H 6.035778 6.692349 6.195194 5.450042 3.885440 36 H 5.947798 5.249886 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552526 5.674573 6.790131 38 H 11.470712 9.839948 8.172699 7.338903 8.365197 39 H 13.631163 12.112324 10.244837 9.439311 10.353805 40 H 12.455323 11.501170 9.152766 8.425726 8.940020 41 H 10.015938 9.046876 6.723187 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474620 5.641420 6.060492 5.462003 4.277782 23 C 6.407852 7.592257 8.189989 7.757744 6.643654 24 C 6.517463 7.594280 7.959656 7.360596 6.286517 25 C 7.820766 8.806675 9.051008 8.393175 7.398450 26 C 8.937044 9.957522 10.296007 9.709509 8.708150 27 C 10.161821 11.118413 11.365212 10.735925 9.791806 28 C 10.402949 11.258894 11.334110 10.610898 9.747318 29 C 9.468055 10.261417 10.221456 9.425536 8.602030 30 C 8.144006 8.995798 9.024498 8.245398 7.352390 31 C 11.762112 12.569389 12.582938 11.841173 11.030536 32 H 4.994005 5.232323 5.484345 5.383685 5.082661 33 H 4.294106 5.439472 6.345966 6.230626 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891404 2.682006 37 H 7.263312 8.452347 9.129287 8.769131 7.671557 38 H 8.978548 10.067088 10.544735 10.047100 9.003631 39 H 11.041009 12.020785 12.328410 11.742681 10.788416 40 H 9.887681 10.583954 10.403014 9.542587 8.809219 41 H 7.483448 8.268539 8.183012 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359710 33 H 4.653271 5.286627 6.634090 7.234621 8.680103 34 H 3.870445 4.582417 6.217926 6.558613 7.926468 35 H 6.000600 7.046096 9.119502 8.855519 9.882825 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746347 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698382 3.901785 6.112925 5.920513 7.114295 43 H 2.777341 3.505475 5.240661 5.412079 6.726022 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500425 13.749546 13.964539 12.959597 11.630841 33 H 9.535357 10.886256 11.441271 10.746807 9.377303 34 H 8.927068 10.207519 10.589835 9.768856 8.424968 35 H 11.122148 12.143718 12.059153 10.931330 9.791071 36 H 6.254357 7.325166 7.312271 6.219061 4.920524 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320608 9.469727 9.576159 8.553785 7.267133 43 H 7.738703 8.987943 9.342328 8.528648 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975924 5.211653 3.837775 0.000000 35 H 13.263192 6.136683 7.332024 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600101 10.702229 7.246459 6.963586 10.042277 38 H 4.577257 12.504124 9.267412 8.838233 11.399802 39 H 2.671444 14.637286 11.605959 11.018104 13.107250 40 H 2.674208 13.299228 11.374064 10.289247 11.054636 41 H 4.595268 10.878918 8.945065 7.879074 8.937691 42 H 10.898838 4.583465 3.831372 4.534613 6.143608 43 H 10.716425 5.131479 2.763152 4.512172 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109038 4.800551 4.301304 4.958711 2.479728 42 H 2.672823 7.088574 8.495631 10.404724 8.888836 43 H 3.319245 6.071375 7.703013 9.812206 9.057405 41 42 43 41 H 0.000000 42 H 6.523302 0.000000 43 H 6.685859 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278320696 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.77D-15 for 2229. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3396 2693. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2229. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2322 1582. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 2 cycles NFock= 2 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 0.000000927 0.000000100 0.000000148 2 9 -0.000001254 -0.000001416 0.000000676 3 9 -0.000001300 -0.000000048 -0.000000540 4 8 0.000000090 -0.000000054 0.000000076 5 1 0.000000062 -0.000000358 0.000000333 6 7 -0.000000824 0.000000237 -0.000000529 7 7 -0.000001255 0.000000266 -0.000000743 8 7 -0.000000715 0.000000358 -0.000000582 9 7 0.000000421 0.000000343 0.000000045 10 7 0.000001729 0.000000456 0.000000388 11 6 -0.000001306 0.000000223 -0.000000718 12 6 -0.000000519 0.000000327 -0.000000485 13 6 -0.000000512 0.000000406 -0.000000580 14 6 -0.000000297 0.000000016 -0.000000289 15 6 -0.000000918 -0.000000257 -0.000000103 16 6 -0.000000855 -0.000000781 0.000000261 17 6 -0.000001231 -0.000000972 0.000000358 18 6 -0.000001531 -0.000000767 0.000000372 19 6 -0.000001743 -0.000001600 -0.000000146 20 6 -0.000001436 -0.000000063 -0.000000349 21 6 -0.000000133 0.000000118 -0.000000245 22 6 0.000000270 -0.000000012 0.000000073 23 6 0.000001193 0.000000139 0.000000466 24 6 0.000000896 0.000000085 0.000000330 25 6 0.000001095 0.000000281 0.000000265 26 6 0.000001622 0.000000301 0.000000481 27 6 0.000001789 0.000000446 0.000000475 28 6 0.000001417 0.000000368 0.000000359 29 6 0.000000879 0.000000245 0.000000203 30 6 0.000000724 0.000000279 0.000000133 31 6 0.000001630 0.000000358 0.000000208 32 1 -0.000001673 0.000000143 -0.000000809 33 1 -0.000000078 0.000000366 -0.000000328 34 1 -0.000000514 -0.000000766 0.000000402 35 1 -0.000001975 -0.000001473 0.000000340 36 1 -0.000000480 0.000000164 -0.000000256 37 1 0.000001634 0.000000149 0.000000562 38 1 0.000001943 0.000000312 0.000000510 39 1 0.000002225 0.000000427 0.000000559 40 1 0.000000606 0.000000263 0.000000026 41 1 0.000000320 0.000000186 -0.000000033 42 1 -0.000000791 0.000000530 -0.000000728 43 1 -0.000000134 0.000000675 -0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002225 RMS 0.000000780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000518 RMS 0.000000066 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 Trust test= 0.00D+00 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.31646248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54073 R4 2.58581 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60837 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 -0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 -0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 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2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 -0.00001 -0.00001 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00001 -0.00001 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 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-0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.819107D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197568 5.351219 7.723072 2 9 0 -0.351429 7.412410 1.488929 3 9 0 2.969394 10.153668 4.811161 4 8 0 2.744482 5.923783 5.048021 5 1 0 1.798195 5.735791 4.992918 6 7 0 5.145895 6.096517 1.610938 7 7 0 4.904104 8.155160 2.515782 8 7 0 4.750337 7.200295 3.458167 9 7 0 1.890971 7.721232 8.747830 10 7 0 -0.116445 9.160986 15.935337 11 6 0 5.139605 7.442882 1.429943 12 6 0 4.892677 5.982983 2.900745 13 6 0 4.428722 7.546247 4.818436 14 6 0 2.933020 7.315287 5.139481 15 6 0 2.023390 8.094942 4.132471 16 6 0 1.200376 7.391794 3.247511 17 6 0 0.433772 8.101293 2.335437 18 6 0 0.406906 9.497987 2.325277 19 6 0 1.252970 10.178787 3.177272 20 6 0 2.057626 9.486818 4.038903 21 6 0 2.582338 7.838042 6.474527 22 6 0 2.215804 7.116936 7.596724 23 6 0 1.756126 5.499255 9.344247 24 6 0 1.640000 6.842447 9.726897 25 6 0 1.265420 7.317471 11.067669 26 6 0 1.061460 6.429077 12.131492 27 6 0 0.705841 6.899094 13.385352 28 6 0 0.549592 8.275697 13.592407 29 6 0 0.753377 9.173300 12.535706 30 6 0 1.108264 8.692873 11.286390 31 6 0 0.182268 8.764374 14.884827 32 1 0 5.319736 7.913505 0.472849 33 1 0 4.804455 5.067704 3.467809 34 1 0 1.182465 6.309124 3.206023 35 1 0 -0.322565 9.997925 1.688746 36 1 0 2.599800 8.915537 6.602659 37 1 0 1.593509 4.616947 9.948375 38 1 0 1.182756 5.360143 11.993198 39 1 0 0.549864 6.207028 14.205511 40 1 0 0.632088 10.238547 12.699453 41 1 0 1.267521 9.378791 10.462023 42 1 0 4.684204 8.594204 4.960710 43 1 0 5.018544 6.927896 5.499770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043468 0.000000 3 F 5.669080 5.438712 0.000000 4 O 2.789775 4.946495 4.242478 0.000000 5 H 2.785882 4.439580 4.574099 0.966353 0.000000 6 N 6.826880 5.653940 5.607054 4.196446 4.772317 7 N 6.504098 5.406175 3.606369 4.006899 4.651475 8 N 5.303313 5.472742 3.704694 2.860170 3.635296 9 N 2.600210 7.603642 4.751537 4.200939 4.248523 10 N 9.343997 14.553744 11.586851 11.713157 11.624730 11 C 7.254937 5.491435 4.846732 4.597256 5.174357 12 C 5.560358 5.615793 4.974266 3.037934 3.743543 13 C 4.270024 5.826952 2.988031 2.349843 3.198104 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522253 3.618553 2.365142 2.464171 2.521245 16 C 5.018863 2.345450 3.633507 2.789473 2.479148 17 C 6.300833 1.344499 4.095220 4.176008 3.810440 18 C 7.038349 2.371536 3.629860 5.064834 4.817272 19 C 6.697909 3.616274 2.369882 4.881535 4.830534 20 C 5.540386 4.075424 1.368354 3.766340 3.879131 21 C 2.809129 5.800374 2.877277 2.392822 2.688774 22 C 1.770326 6.631980 4.189153 2.863390 2.976872 23 C 1.686711 8.355117 6.609421 4.428840 4.357957 24 C 2.559289 8.494397 6.074203 4.894457 4.864183 25 C 3.990160 9.714704 7.077530 6.353436 6.299854 26 C 4.678321 10.780878 8.432084 7.298181 7.209900 27 C 6.056614 11.954338 9.446305 8.638193 8.542802 28 C 6.761471 12.167633 9.300135 9.129927 9.053251 29 C 6.313117 11.240668 8.095706 8.401743 8.354746 30 C 5.005044 9.988019 6.893934 7.018712 6.987713 31 C 8.185463 13.474521 10.544049 10.554461 10.470597 32 H 8.299336 5.783220 5.418800 5.614546 6.129822 33 H 4.998351 5.999729 5.571272 2.733757 3.436553 34 H 4.727764 2.553132 4.533223 2.445679 1.975051 35 H 8.022222 2.593386 4.539904 6.106566 5.794908 36 H 3.757855 6.092567 2.208854 3.374674 3.653029 37 H 2.419921 9.119190 7.677194 5.200580 5.084316 38 H 4.389066 10.812271 8.817688 7.140880 7.037315 39 H 6.743096 12.805340 10.473008 9.421051 9.308720 40 H 7.148502 11.603026 8.227719 9.034590 9.001406 41 H 4.958647 9.327597 5.952230 6.590137 6.592737 42 H 4.932642 6.229566 2.322685 3.301710 4.062094 43 H 3.922613 6.719986 3.883144 2.526594 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010584 6.935825 6.035551 0.000000 10 N 15.565077 14.363219 13.535496 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011402 15.523673 12 C 1.319322 2.206055 1.346414 6.798540 14.321020 13 C 3.592228 2.428781 1.439948 4.680911 12.118226 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483510 3.303909 2.948104 4.632357 12.042550 16 C 4.463545 3.851721 3.561358 5.553284 12.878082 17 C 5.171860 4.474292 4.550280 6.586855 13.652215 18 C 5.876929 4.697261 5.042640 6.827042 13.624288 19 C 5.854332 4.226513 4.602379 6.121907 12.871653 20 C 5.189081 3.492227 3.579963 5.031805 12.097847 21 C 5.767082 4.600306 3.769001 2.378979 9.926759 22 C 6.742131 5.841304 4.853706 1.340050 8.896628 23 C 8.464710 7.974429 6.819441 2.304578 7.768994 24 C 8.872232 8.023576 7.007084 1.339337 6.856052 25 C 10.294590 9.331479 8.370358 2.436389 5.385378 26 C 11.290494 10.497959 9.456699 3.715767 4.829081 27 C 12.609323 11.719669 10.723696 4.856650 3.506385 28 C 13.016544 11.902433 11.022956 5.057337 2.591653 29 C 12.170102 10.893301 10.112871 4.213150 3.509164 30 C 10.800829 9.571891 8.762052 2.828605 4.830295 31 C 14.420513 13.253684 12.404925 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959280 16.437665 33 H 2.150118 3.232440 2.133300 6.588492 14.014617 34 H 4.277649 4.211280 3.686120 5.762608 13.109376 35 H 6.717969 5.603378 6.057386 7.740397 14.272642 36 H 6.272699 4.752951 4.177881 2.555496 9.723020 37 H 9.182670 8.872566 7.665641 3.341613 7.708174 38 H 11.137327 10.558502 9.431890 4.075381 5.628036 39 H 13.407423 12.625544 11.581708 5.820452 3.487425 40 H 12.668308 11.238228 10.563726 4.851494 3.491760 41 H 10.205724 8.824100 8.119719 2.464681 5.649777 42 H 4.203875 2.493749 2.050607 4.786074 11.992078 43 H 3.978746 3.228538 2.077084 4.578317 11.842968 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176078 3.769658 2.560709 1.565043 0.000000 16 C 4.338627 3.967125 3.593588 2.566605 1.398186 17 C 4.837177 4.968766 4.736347 3.837540 2.399219 18 C 5.236746 5.727875 5.118606 4.366370 2.801340 19 C 5.064017 5.561358 4.439492 3.856485 2.418339 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421497 22 C 6.832573 5.523018 3.577736 2.567447 3.604799 23 C 8.823935 7.182664 5.640559 4.728965 5.828519 24 C 9.024811 7.610187 5.689050 4.789558 5.745724 25 C 10.388012 9.035292 7.007976 6.158271 7.019683 26 C 11.497053 10.004195 8.128179 7.292209 8.227075 27 C 12.762671 11.326775 9.363263 8.551487 9.422409 28 C 13.026409 11.765652 9.620931 8.834878 9.575759 29 C 12.065294 10.961041 8.701248 7.931406 8.566806 30 C 10.722114 9.590846 7.360341 6.558351 7.236957 31 C 14.399842 13.173546 10.993108 10.229284 10.929366 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483172 3.737009 3.829953 2.795545 2.180506 35 H 6.035770 6.692343 6.195193 5.450042 3.885440 36 H 5.947799 5.249888 2.898855 2.193792 2.665981 37 H 9.650098 7.900611 6.552519 5.674574 6.790139 38 H 11.470694 9.839927 8.172671 7.338900 8.365216 39 H 13.631148 12.112306 10.244814 9.439309 10.353823 40 H 12.455333 11.501180 9.152777 8.425729 8.940020 41 H 10.015949 9.046889 6.723204 5.946544 6.502526 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788375 2.386577 1.380292 0.000000 20 C 2.397980 2.731003 2.379394 1.367004 0.000000 21 C 3.538727 4.670942 4.970332 4.256548 2.987650 22 C 4.474628 5.641430 6.060502 5.462010 4.277787 23 C 6.407867 7.592275 8.190006 7.757756 6.643662 24 C 6.517477 7.594298 7.959674 7.360609 6.286525 25 C 7.820782 8.806695 9.051029 8.393191 7.398460 26 C 8.937071 9.957559 10.296043 9.709534 8.708164 27 C 10.161847 11.118449 11.365248 10.735951 9.791820 28 C 10.402965 11.258916 11.334134 10.610916 9.747329 29 C 9.468059 10.261424 10.221465 9.425545 8.602036 30 C 8.144008 8.995802 9.024504 8.245404 7.352395 31 C 11.762128 12.569412 12.582963 11.841192 11.030547 32 H 4.994002 5.232317 5.484339 5.383679 5.082659 33 H 4.294101 5.439466 6.345961 6.230620 5.234481 34 H 1.083613 2.128457 3.397949 3.870413 3.399609 35 H 3.397208 2.141838 1.089604 2.175024 3.383752 36 H 3.941725 4.854261 4.841904 3.891405 2.682007 37 H 7.263327 8.452365 9.129305 8.769144 7.671565 38 H 8.978584 10.067136 10.544781 10.047130 9.003647 39 H 11.041042 12.020830 12.328456 11.742712 10.788433 40 H 9.887678 10.583950 10.403013 9.542589 8.809222 41 H 7.483438 8.268526 8.183001 7.328561 6.472434 42 H 4.064221 5.020078 5.104665 4.179105 2.923252 43 H 4.457161 5.692978 6.160356 5.490159 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425290 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806477 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403769 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470387 5.546248 4.968856 3.756113 2.421037 30 C 5.104670 4.162193 3.793526 2.477668 1.401523 31 C 8.794975 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860508 10.016239 11.359707 33 H 4.653271 5.286626 6.634084 7.234617 8.680098 34 H 3.870447 4.582424 6.217939 6.558626 7.926482 35 H 6.000605 7.046107 9.119522 8.855540 9.882850 36 H 1.085227 2.090594 4.460837 3.870372 4.926530 37 H 4.839510 3.488188 1.081611 2.236976 2.941647 38 H 6.209231 4.845874 2.713862 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950943 6.187928 5.914538 4.624443 3.405366 41 H 4.472446 3.771626 4.066812 2.666870 2.148453 42 H 2.698381 3.901780 6.112916 5.920504 7.114287 43 H 2.777340 3.505468 5.240648 5.412067 6.726010 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500416 13.749538 13.964536 12.959601 11.630846 33 H 9.535342 10.886243 11.441266 10.746810 9.377307 34 H 8.927095 10.207545 10.589850 9.768860 8.424969 35 H 11.122191 12.143762 12.059182 10.931341 9.791078 36 H 6.254355 7.325165 7.312272 6.219065 4.920528 37 H 2.886674 4.220066 5.268318 5.306642 4.317281 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146331 1.084172 42 H 8.320587 9.469707 9.576151 8.553790 7.267139 43 H 7.738674 8.987916 9.342317 8.528652 7.203500 31 32 33 34 35 31 C 0.000000 32 H 15.323925 0.000000 33 H 12.859949 4.163398 0.000000 34 H 11.975939 5.211650 3.837769 0.000000 35 H 13.263222 6.136675 7.332018 4.263156 0.000000 36 H 8.629115 6.780611 5.430801 4.509918 5.818791 37 H 6.600099 10.702227 7.246454 6.963601 10.042298 38 H 4.577257 12.504108 9.267389 8.838270 11.399858 39 H 2.671444 14.637273 11.605940 11.018137 13.107305 40 H 2.674208 13.299237 11.374073 10.289242 11.054634 41 H 4.595268 10.878929 8.945077 7.879063 8.937678 42 H 10.898830 4.583464 3.831372 4.534610 6.143608 43 H 10.716414 5.131479 2.763153 4.512168 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539342 0.000000 38 H 6.611108 2.214127 0.000000 39 H 8.327161 4.662698 2.451957 0.000000 40 H 6.541647 6.332073 4.959926 4.304430 0.000000 41 H 4.109046 4.800548 4.301304 4.958711 2.479728 42 H 2.672825 7.088566 8.495598 10.404697 8.888850 43 H 3.319248 6.071362 7.702969 9.812170 9.057420 41 42 43 41 H 0.000000 42 H 6.523323 0.000000 43 H 6.685882 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168475 0.0584987 0.0554101 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5275290668 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.55D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3364 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 3315 3200. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000803 0.000000183 0.000000382 2 9 -0.000001317 -0.000001500 0.000000581 3 9 -0.000001248 0.000000019 -0.000000466 4 8 0.000000017 0.000000018 0.000000050 5 1 0.000000113 -0.000000354 0.000000316 6 7 -0.000000915 0.000000238 -0.000000642 7 7 -0.000001240 0.000000273 -0.000000702 8 7 -0.000000757 0.000000351 -0.000000647 9 7 0.000000381 -0.000000002 0.000000079 10 7 0.000001734 0.000000433 0.000000327 11 6 -0.000001253 0.000000167 -0.000000684 12 6 -0.000000419 0.000000372 -0.000000373 13 6 -0.000000509 0.000000463 -0.000000495 14 6 -0.000000429 -0.000000096 -0.000000078 15 6 -0.000000750 -0.000000543 0.000000061 16 6 -0.000000804 -0.000000736 0.000000256 17 6 -0.000001266 -0.000001205 0.000000408 18 6 -0.000001855 -0.000001400 0.000000007 19 6 -0.000001659 -0.000000022 -0.000000053 20 6 -0.000001181 -0.000000676 -0.000000111 21 6 -0.000000215 0.000000070 -0.000000015 22 6 0.000000377 0.000000124 0.000000030 23 6 0.000001300 0.000000225 0.000000271 24 6 0.000000918 0.000000293 0.000000120 25 6 0.000001110 0.000000235 0.000000236 26 6 0.000001650 0.000000343 0.000000333 27 6 0.000001802 0.000000310 0.000000409 28 6 0.000001440 0.000000322 0.000000241 29 6 0.000000912 0.000000326 0.000000101 30 6 0.000000759 0.000000168 0.000000081 31 6 0.000001566 0.000000472 0.000000510 32 1 -0.000001683 0.000000146 -0.000000825 33 1 -0.000000078 0.000000364 -0.000000331 34 1 -0.000000537 -0.000000756 0.000000403 35 1 -0.000002067 -0.000001364 0.000000268 36 1 -0.000000482 0.000000027 -0.000000282 37 1 0.000001663 0.000000270 0.000000463 38 1 0.000001899 0.000000374 0.000000529 39 1 0.000002193 0.000000428 0.000000584 40 1 0.000000620 0.000000269 0.000000053 41 1 0.000000331 0.000000165 0.000000022 42 1 -0.000000772 0.000000507 -0.000000768 43 1 -0.000000151 0.000000698 -0.000000648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002193 RMS 0.000000778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000063 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= -7.73D-12 DEPred=-7.82D-12 R= 9.89D-01 Trust test= 9.89D-01 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.13685551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54073 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60837 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 -0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 -0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 -0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06966 A61 2.08952 -0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 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D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 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=-7.603736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197584 5.351220 7.723074 2 9 0 -0.351443 7.412390 1.488953 3 9 0 2.969389 10.153669 4.811160 4 8 0 2.744502 5.923783 5.048024 5 1 0 1.798216 5.735786 4.992920 6 7 0 5.145896 6.096523 1.610932 7 7 0 4.904096 8.155167 2.515771 8 7 0 4.750341 7.200304 3.458160 9 7 0 1.890980 7.721232 8.747830 10 7 0 -0.116462 9.160989 15.935329 11 6 0 5.139596 7.442888 1.429933 12 6 0 4.892686 5.982992 2.900740 13 6 0 4.428730 7.546258 4.818430 14 6 0 2.933032 7.315288 5.139482 15 6 0 2.023392 8.094937 4.132477 16 6 0 1.200375 7.391784 3.247524 17 6 0 0.433760 8.101279 2.335456 18 6 0 0.406886 9.497973 2.325295 19 6 0 1.252951 10.178780 3.177283 20 6 0 2.057618 9.486814 4.038908 21 6 0 2.582352 7.838043 6.474528 22 6 0 2.215818 7.116936 7.596726 23 6 0 1.756138 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061411 6.429075 12.131477 27 6 0 0.705788 6.899093 13.385335 28 6 0 0.549584 8.275699 13.592401 29 6 0 0.753418 9.173305 12.535713 30 6 0 1.108309 8.692877 11.286398 31 6 0 0.182255 8.764376 14.884820 32 1 0 5.319719 7.913509 0.472836 33 1 0 4.804474 5.067713 3.467807 34 1 0 1.182468 6.309114 3.206036 35 1 0 -0.322594 9.997906 1.688770 36 1 0 2.599811 8.915537 6.602660 37 1 0 1.593524 4.616947 9.948375 38 1 0 1.182668 5.360138 11.993175 39 1 0 0.549772 6.207024 14.205485 40 1 0 0.632164 10.238555 12.699467 41 1 0 1.267603 9.378798 10.462039 42 1 0 4.684206 8.594216 4.960699 43 1 0 5.018561 6.927912 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043453 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946495 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826881 5.653948 5.607056 4.196443 4.772310 7 N 6.504101 5.406179 3.606371 4.006897 4.651469 8 N 5.303317 5.472747 3.704694 2.860169 3.635292 9 N 2.600210 7.603626 4.751534 4.200939 4.248524 10 N 9.343998 14.553714 11.586847 11.713156 11.624729 11 C 7.254939 5.491441 4.846734 4.597254 5.174350 12 C 5.560361 5.615801 4.974266 3.037932 3.743538 13 C 4.270031 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950414 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633507 2.789473 2.479143 17 C 6.300820 1.344499 4.095220 4.176008 3.810434 18 C 7.038337 2.371536 3.629860 5.064833 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631969 4.189151 2.863390 2.976873 23 C 1.686710 8.355096 6.609419 4.428839 4.357954 24 C 2.559288 8.494376 6.074200 4.894456 4.864182 25 C 3.990160 9.714680 7.077527 6.353435 6.299853 26 C 4.678320 10.780834 8.432083 7.298179 7.209891 27 C 6.056614 11.954293 9.446303 8.638191 8.542794 28 C 6.761471 12.167605 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095700 8.401743 8.354751 30 C 5.005045 9.988015 6.893927 7.018712 6.987719 31 C 8.185463 13.474493 10.544045 10.554461 10.470596 32 H 8.299337 5.783225 5.418802 5.614543 6.129814 33 H 4.998354 5.999738 5.571272 2.733756 3.436550 34 H 4.727753 2.553131 4.533223 2.445680 1.975045 35 H 8.022208 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119168 7.677191 5.200578 5.084313 38 H 4.389066 10.812211 8.817690 7.140878 7.037299 39 H 6.743096 12.805283 10.473008 9.421049 9.308708 40 H 7.148502 11.603031 8.227711 9.034590 9.001416 41 H 4.958647 9.327612 5.952221 6.590138 6.592750 42 H 4.932649 6.229566 2.322682 3.301711 4.062094 43 H 3.922624 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565080 14.363224 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798542 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369096 15 C 4.483512 3.303911 2.948105 4.632350 12.042540 16 C 4.463549 3.851723 3.561361 5.553273 12.878065 17 C 5.171867 4.474296 4.550285 6.586840 13.652190 18 C 5.876937 4.697266 5.042645 6.827027 13.624261 19 C 5.854340 4.226519 4.602384 6.121896 12.871633 20 C 5.189085 3.492230 3.579966 5.031797 12.097835 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742131 5.841306 4.853708 1.340050 8.896628 23 C 8.464712 7.974433 6.819446 2.304578 7.768995 24 C 8.872235 8.023580 7.007089 1.339337 6.856053 25 C 10.294592 9.331484 8.370363 2.436388 5.385378 26 C 11.290504 10.497972 9.456713 3.715767 4.829081 27 C 12.609332 11.719682 10.723710 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893299 10.112868 4.213149 3.509165 30 C 10.800824 9.571887 8.762047 2.828603 4.830296 31 C 14.420516 13.253690 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437669 33 H 2.150118 3.232440 2.133300 6.588493 14.014621 34 H 4.277653 4.211282 3.686123 5.762599 13.109360 35 H 6.717978 5.603384 6.057391 7.740380 14.272609 36 H 6.272698 4.752952 4.177880 2.555496 9.723019 37 H 9.182671 8.872569 7.665645 3.341613 7.708177 38 H 11.137343 10.558522 9.431913 4.075382 5.628036 39 H 13.407436 12.625562 11.581727 5.820453 3.487425 40 H 12.668300 11.238219 10.563717 4.851492 3.491760 41 H 10.205714 8.824088 8.119706 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992087 43 H 3.978746 3.228538 2.077084 4.578325 11.842979 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517258 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837183 4.968773 4.736348 3.837539 2.399219 18 C 5.236754 5.727882 5.118608 4.366369 2.801340 19 C 5.064025 5.561365 4.439494 3.856486 2.418341 20 C 4.525813 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832573 5.523019 3.577740 2.567447 3.604793 23 C 8.823937 7.182668 5.640566 4.728964 5.828510 24 C 9.024814 7.610190 5.689057 4.789557 5.745715 25 C 10.388016 9.035296 7.007983 6.158270 7.019674 26 C 11.497063 10.004207 8.128198 7.292210 8.227059 27 C 12.762681 11.326787 9.363279 8.551487 9.422394 28 C 13.026413 11.765656 9.620938 8.834877 9.575748 29 C 12.065291 10.961037 8.701245 7.931404 8.566801 30 C 10.722110 9.590841 7.360336 6.558348 7.236953 31 C 14.399846 13.173551 10.993115 10.229284 10.929356 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483174 3.737015 3.829955 2.795546 2.180507 35 H 6.035780 6.692351 6.195194 5.450042 3.885440 36 H 5.947799 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900614 6.552526 5.674572 6.790130 38 H 11.470711 9.839947 8.172699 7.338902 8.365197 39 H 13.631163 12.112323 10.244837 9.439311 10.353804 40 H 12.455325 11.501171 9.152766 8.425726 8.940019 41 H 10.015939 9.046876 6.723188 5.946540 6.502528 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987647 22 C 4.474620 5.641420 6.060491 5.462002 4.277781 23 C 6.407852 7.592256 8.189988 7.757743 6.643653 24 C 6.517463 7.594280 7.959655 7.360595 6.286516 25 C 7.820766 8.806674 9.051007 8.393174 7.398449 26 C 8.937043 9.957522 10.296006 9.709508 8.708149 27 C 10.161820 11.118412 11.365211 10.735924 9.791805 28 C 10.402948 11.258893 11.334108 10.610897 9.747318 29 C 9.468054 10.261416 10.221454 9.425535 8.602029 30 C 8.144005 8.995797 9.024497 8.245397 7.352389 31 C 11.762111 12.569388 12.582937 11.841172 11.030535 32 H 4.994005 5.232323 5.484346 5.383687 5.082663 33 H 4.294107 5.439473 6.345968 6.230627 5.234484 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891403 2.682006 37 H 7.263311 8.452346 9.129286 8.769131 7.671557 38 H 8.978547 10.067088 10.544734 10.047099 9.003630 39 H 11.041008 12.020784 12.328410 11.742680 10.788415 40 H 9.887680 10.583953 10.403013 9.542586 8.809218 41 H 7.483447 8.268538 8.183010 7.328565 6.472434 42 H 4.064221 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776261 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359710 33 H 4.653270 5.286626 6.634088 7.234620 8.680101 34 H 3.870445 4.582417 6.217925 6.558613 7.926468 35 H 6.000600 7.046096 9.119501 8.855518 9.882824 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771625 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112925 5.920514 7.114296 43 H 2.777341 3.505475 5.240661 5.412079 6.726022 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500425 13.749547 13.964539 12.959598 11.630842 33 H 9.535355 10.886255 11.441270 10.746806 9.377302 34 H 8.927068 10.207519 10.589834 9.768856 8.424967 35 H 11.122147 12.143717 12.059152 10.931328 9.791070 36 H 6.254357 7.325166 7.312271 6.219061 4.920524 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320609 9.469728 9.576160 8.553787 7.267134 43 H 7.738703 8.987943 9.342329 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323929 0.000000 33 H 12.859954 4.163398 0.000000 34 H 11.975924 5.211651 3.837776 0.000000 35 H 13.263190 6.136685 7.332025 4.263156 0.000000 36 H 8.629114 6.780612 5.430800 4.509918 5.818788 37 H 6.600102 10.702228 7.246457 6.963586 10.042276 38 H 4.577257 12.504123 9.267410 8.838233 11.399801 39 H 2.671444 14.637286 11.605957 11.018104 13.107249 40 H 2.674208 13.299230 11.374063 10.289246 11.054634 41 H 4.595268 10.878920 8.945065 7.879073 8.937689 42 H 10.898840 4.583465 3.831372 4.534612 6.143608 43 H 10.716426 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109039 4.800551 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495631 10.404725 8.888837 43 H 3.319245 6.071375 7.703013 9.812206 9.057406 41 42 43 41 H 0.000000 42 H 6.523304 0.000000 43 H 6.685860 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278582104 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2427 2029. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 958. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2834 2589. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000904 0.000000105 0.000000356 2 9 -0.000001281 -0.000001472 0.000000626 3 9 -0.000001378 -0.000000077 -0.000000583 4 8 0.000000053 -0.000000165 0.000000075 5 1 0.000000112 -0.000000330 0.000000322 6 7 -0.000000764 0.000000275 -0.000000446 7 7 -0.000001242 0.000000350 -0.000000831 8 7 -0.000000703 0.000000335 -0.000000473 9 7 0.000000436 0.000000098 0.000000074 10 7 0.000001745 0.000000448 0.000000365 11 6 -0.000001349 0.000000203 -0.000000756 12 6 -0.000000576 0.000000216 -0.000000591 13 6 -0.000000464 0.000000404 -0.000000526 14 6 -0.000000337 0.000000033 -0.000000014 15 6 -0.000000689 -0.000000291 0.000000082 16 6 -0.000000904 -0.000000886 0.000000215 17 6 -0.000001409 -0.000001058 0.000000233 18 6 -0.000001732 -0.000001128 0.000000189 19 6 -0.000001651 -0.000000625 -0.000000051 20 6 -0.000001208 -0.000000303 -0.000000223 21 6 -0.000000229 0.000000065 -0.000000058 22 6 0.000000301 0.000000149 -0.000000090 23 6 0.000001192 0.000000217 0.000000317 24 6 0.000000935 0.000000175 0.000000227 25 6 0.000001108 0.000000222 0.000000236 26 6 0.000001636 0.000000331 0.000000437 27 6 0.000001810 0.000000370 0.000000449 28 6 0.000001436 0.000000361 0.000000304 29 6 0.000000889 0.000000270 0.000000132 30 6 0.000000711 0.000000255 0.000000156 31 6 0.000001587 0.000000390 0.000000306 32 1 -0.000001670 0.000000153 -0.000000799 33 1 -0.000000079 0.000000378 -0.000000323 34 1 -0.000000506 -0.000000818 0.000000394 35 1 -0.000001989 -0.000001414 0.000000294 36 1 -0.000000470 0.000000062 -0.000000299 37 1 0.000001652 0.000000235 0.000000511 38 1 0.000001938 0.000000354 0.000000532 39 1 0.000002219 0.000000436 0.000000570 40 1 0.000000604 0.000000264 0.000000039 41 1 0.000000318 0.000000179 -0.000000010 42 1 -0.000000796 0.000000531 -0.000000739 43 1 -0.000000156 0.000000703 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002219 RMS 0.000000775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000037 Search for a local minimum. Step number 154 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 1.05D-11 DEPred=-7.60D-12 R=-1.38D+00 Trust test=-1.38D+00 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.72753115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 -0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 -0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 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0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00001 -0.00001 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 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-3.07373 0.00000 0.00000 0.00005 0.00005 -3.07368 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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 0.000036 0.000004 NO Predicted change in Energy=-9.826575D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197563 5.351220 7.723072 2 9 0 -0.351424 7.412414 1.488921 3 9 0 2.969394 10.153668 4.811163 4 8 0 2.744477 5.923783 5.048022 5 1 0 1.798189 5.735793 4.992915 6 7 0 5.145894 6.096514 1.610941 7 7 0 4.904106 8.155157 2.515785 8 7 0 4.750335 7.200293 3.458170 9 7 0 1.890969 7.721233 8.747830 10 7 0 -0.116440 9.160982 15.935341 11 6 0 5.139607 7.442879 1.429946 12 6 0 4.892673 5.982981 2.900747 13 6 0 4.428719 7.546246 4.818439 14 6 0 2.933017 7.315287 5.139482 15 6 0 2.023390 8.094943 4.132469 16 6 0 1.200377 7.391796 3.247507 17 6 0 0.433776 8.101296 2.335432 18 6 0 0.406912 9.497991 2.325271 19 6 0 1.252974 10.178791 3.177268 20 6 0 2.057627 9.486820 4.038901 21 6 0 2.582334 7.838043 6.474527 22 6 0 2.215800 7.116937 7.596724 23 6 0 1.756123 5.499256 9.344246 24 6 0 1.639999 6.842448 9.726897 25 6 0 1.265420 7.317472 11.067669 26 6 0 1.061473 6.429078 12.131495 27 6 0 0.705856 6.899094 13.385355 28 6 0 0.549594 8.275695 13.592409 29 6 0 0.753366 9.173299 12.535706 30 6 0 1.108253 8.692872 11.286389 31 6 0 0.182272 8.764371 14.884830 32 1 0 5.319741 7.913502 0.472853 33 1 0 4.804448 5.067702 3.467811 34 1 0 1.182464 6.309126 3.206019 35 1 0 -0.322556 9.997930 1.688737 36 1 0 2.599797 8.915537 6.602658 37 1 0 1.593505 4.616949 9.948375 38 1 0 1.182779 5.360145 11.993203 39 1 0 0.549889 6.207028 14.205517 40 1 0 0.632069 10.238545 12.699451 41 1 0 1.267500 9.378791 10.462019 42 1 0 4.684202 8.594202 4.960712 43 1 0 5.018540 6.927894 5.499773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043471 0.000000 3 F 5.669077 5.438712 0.000000 4 O 2.789773 4.946496 4.242478 0.000000 5 H 2.785884 4.439580 4.574098 0.966353 0.000000 6 N 6.826878 5.653936 5.607056 4.196447 4.772316 7 N 6.504096 5.406174 3.606371 4.006900 4.651475 8 N 5.303311 5.472740 3.704695 2.860171 3.635295 9 N 2.600210 7.603647 4.751535 4.200938 4.248525 10 N 9.343996 14.553754 11.586851 11.713156 11.624733 11 C 7.254936 5.491432 4.846734 4.597257 5.174357 12 C 5.560355 5.615789 4.974266 3.037933 3.743541 13 C 4.270022 5.826951 2.988032 2.349844 3.198104 14 C 3.327670 4.911576 2.857538 1.407194 1.950414 15 C 4.522254 3.618554 2.365142 2.464171 2.521244 16 C 5.018865 2.345450 3.633508 2.789473 2.479148 17 C 6.300835 1.344499 4.095220 4.176009 3.810439 18 C 7.038352 2.371536 3.629860 5.064834 4.817272 19 C 6.697912 3.616276 2.369882 4.881536 4.830535 20 C 5.540386 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800376 2.877275 2.392822 2.688775 22 C 1.770326 6.631983 4.189151 2.863389 2.976874 23 C 1.686710 8.355122 6.609419 4.428839 4.357959 24 C 2.559288 8.494403 6.074200 4.894456 4.864185 25 C 3.990159 9.714711 7.077528 6.353435 6.299856 26 C 4.678320 10.780890 8.432081 7.298179 7.209904 27 C 6.056613 11.954350 9.446302 8.638191 8.542805 28 C 6.761470 12.167642 9.300134 9.129926 9.053253 29 C 6.313116 11.240673 8.095706 8.401743 8.354747 30 C 5.005044 9.988023 6.893933 7.018711 6.987714 31 C 8.185462 13.474531 10.544048 10.554460 10.470600 32 H 8.299335 5.783217 5.418802 5.614547 6.129821 33 H 4.998347 5.999725 5.571272 2.733756 3.436551 34 H 4.727767 2.553132 4.533223 2.445679 1.975051 35 H 8.022226 2.593386 4.539904 6.106567 5.794908 36 H 3.757855 6.092568 2.208851 3.374674 3.653029 37 H 2.419920 9.119196 7.677191 5.200578 5.084318 38 H 4.389064 10.812286 8.817684 7.140877 7.037320 39 H 6.743095 12.805355 10.473006 9.421049 9.308724 40 H 7.148502 11.603028 8.227720 9.034590 9.001406 41 H 4.958647 9.327596 5.952231 6.590138 6.592736 42 H 4.932640 6.229565 2.322685 3.301710 4.062094 43 H 3.922610 6.719986 3.883144 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010582 6.935824 6.035549 0.000000 10 N 15.565075 14.363218 13.535494 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011401 15.523672 12 C 1.319322 2.206055 1.346414 6.798538 14.321018 13 C 3.592228 2.428781 1.439948 4.680909 12.118224 14 C 4.339681 3.387382 2.478443 3.777675 11.369096 15 C 4.483509 3.303909 2.948103 4.632359 12.042554 16 C 4.463542 3.851720 3.561356 5.553287 12.878088 17 C 5.171856 4.474291 4.550278 6.586859 13.652223 18 C 5.876926 4.697259 5.042638 6.827046 13.624297 19 C 5.854332 4.226514 4.602379 6.121910 12.871660 20 C 5.189081 3.492227 3.579963 5.031806 12.097851 21 C 5.767081 4.600306 3.769000 2.378978 9.926759 22 C 6.742129 5.841303 4.853704 1.340050 8.896628 23 C 8.464707 7.974427 6.819438 2.304578 7.768993 24 C 8.872230 8.023574 7.007081 1.339337 6.856052 25 C 10.294587 9.331477 8.370355 2.436389 5.385378 26 C 11.290489 10.497954 9.456693 3.715766 4.829081 27 C 12.609318 11.719665 10.723691 4.856650 3.506385 28 C 13.016542 11.902432 11.022954 5.057337 2.591653 29 C 12.170102 10.893303 10.112871 4.213150 3.509164 30 C 10.800829 9.571892 8.762053 2.828605 4.830296 31 C 14.420511 13.253683 12.404923 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959280 16.437664 33 H 2.150118 3.232440 2.133300 6.588489 14.014614 34 H 4.277646 4.211279 3.686118 5.762612 13.109382 35 H 6.717965 5.603375 6.057383 7.740402 14.272655 36 H 6.272698 4.752952 4.177881 2.555496 9.723021 37 H 9.182667 8.872563 7.665638 3.341612 7.708172 38 H 11.137319 10.558495 9.431882 4.075380 5.628036 39 H 13.407416 12.625539 11.581701 5.820452 3.487425 40 H 12.668311 11.238232 10.563729 4.851495 3.491760 41 H 10.205727 8.824104 8.119723 2.464682 5.649777 42 H 4.203875 2.493749 2.050607 4.786072 11.992076 43 H 3.978746 3.228537 2.077084 4.578314 11.842964 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517259 0.000000 14 C 4.318099 3.259942 1.547105 0.000000 15 C 4.176078 3.769656 2.560709 1.565043 0.000000 16 C 4.338625 3.967121 3.593588 2.566605 1.398186 17 C 4.837175 4.968763 4.736346 3.837540 2.399220 18 C 5.236744 5.727872 5.118605 4.366370 2.801340 19 C 5.064017 5.561358 4.439492 3.856486 2.418341 20 C 4.525809 4.648631 3.161579 2.587110 1.395438 21 C 5.669532 4.642286 2.497381 1.476007 2.421498 22 C 6.832572 5.523016 3.577735 2.567447 3.604800 23 C 8.823932 7.182661 5.640556 4.728963 5.828520 24 C 9.024809 7.610184 5.689047 4.789557 5.745726 25 C 10.388010 9.035289 7.007973 6.158270 7.019685 26 C 11.497048 10.004189 8.128173 7.292207 8.227078 27 C 12.762667 11.326770 9.363257 8.551485 9.422413 28 C 13.026408 11.765649 9.620928 8.834878 9.575762 29 C 12.065295 10.961041 8.701249 7.931407 8.566808 30 C 10.722115 9.590846 7.360341 6.558351 7.236958 31 C 14.399841 13.173544 10.993106 10.229284 10.929370 32 H 1.081648 3.131129 4.451170 5.275580 4.928655 33 H 3.147490 1.080315 2.847551 3.368735 4.164162 34 H 4.483170 3.737005 3.829952 2.795545 2.180507 35 H 6.035767 6.692339 6.195192 5.450043 3.885440 36 H 5.947799 5.249887 2.898854 2.193792 2.665981 37 H 9.650096 7.900608 6.552515 5.674572 6.790140 38 H 11.470687 9.839918 8.172662 7.338897 8.365219 39 H 13.631143 12.112299 10.244807 9.439308 10.353826 40 H 12.455336 11.501182 9.152780 8.425731 8.940022 41 H 10.015953 9.046892 6.723209 5.946546 6.502526 42 H 3.741556 3.332475 1.087991 2.175829 2.831106 43 H 4.104066 2.768328 1.092916 2.151579 3.493200 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538729 4.670943 4.970333 4.256550 2.987650 22 C 4.474631 5.641433 6.060504 5.462012 4.277787 23 C 6.407870 7.592279 8.190010 7.757759 6.643662 24 C 6.517480 7.594303 7.959679 7.360612 6.286526 25 C 7.820786 8.806701 9.051035 8.393195 7.398462 26 C 8.937078 9.957568 10.296053 9.709541 8.708167 27 C 10.161854 11.118459 11.365259 10.735958 9.791824 28 C 10.402971 11.258924 11.334142 10.610922 9.747332 29 C 9.468063 10.261428 10.221469 9.425549 8.602039 30 C 8.144011 8.995805 9.024507 8.245407 7.352396 31 C 11.762134 12.569420 12.582972 11.841199 11.030551 32 H 4.994001 5.232316 5.484336 5.383679 5.082659 33 H 4.294098 5.439463 6.345958 6.230620 5.234480 34 H 1.083613 2.128458 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383752 36 H 3.941726 4.854262 4.841904 3.891406 2.682007 37 H 7.263329 8.452369 9.129309 8.769147 7.671566 38 H 8.978592 10.067147 10.544793 10.047138 9.003650 39 H 11.041050 12.020842 12.328468 11.742721 10.788437 40 H 9.887680 10.583952 10.403015 9.542592 8.809224 41 H 7.483438 8.268525 8.183000 7.328561 6.472435 42 H 4.064220 5.020077 5.104663 4.179105 2.923251 43 H 4.457160 5.692977 6.160355 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024905 4.729669 3.019248 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470388 5.546249 4.968855 3.756113 2.421037 30 C 5.104671 4.162194 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620880 5.694122 4.223440 32 H 6.596907 7.811434 9.860506 10.016237 11.359706 33 H 4.653270 5.286623 6.634080 7.234613 8.680094 34 H 3.870448 4.582427 6.217943 6.558630 7.926487 35 H 6.000607 7.046111 9.119528 8.855546 9.882858 36 H 1.085226 2.090594 4.460837 3.870372 4.926530 37 H 4.839509 3.488187 1.081611 2.236976 2.941646 38 H 6.209229 4.845872 2.713862 2.746346 2.166696 39 H 8.158385 6.875997 5.058448 4.652970 3.404579 40 H 6.950944 6.187929 5.914538 4.624443 3.405366 41 H 4.472448 3.771628 4.066812 2.666870 2.148453 42 H 2.698381 3.901779 6.112913 5.920501 7.114284 43 H 2.777340 3.505466 5.240644 5.412063 6.726006 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500412 13.749534 13.964535 12.959602 11.630848 33 H 9.535336 10.886237 11.441263 10.746809 9.377307 34 H 8.927102 10.207552 10.589855 9.768862 8.424971 35 H 11.122204 12.143776 12.059193 10.931347 9.791083 36 H 6.254354 7.325164 7.312273 6.219067 4.920530 37 H 2.886673 4.220065 5.268316 5.306641 4.317279 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320580 9.469702 9.576148 8.553791 7.267141 43 H 7.738665 8.987908 9.342313 8.528652 7.203501 31 32 33 34 35 31 C 0.000000 32 H 15.323924 0.000000 33 H 12.859946 4.163398 0.000000 34 H 11.975945 5.211648 3.837764 0.000000 35 H 13.263234 6.136671 7.332014 4.263157 0.000000 36 H 8.629116 6.780611 5.430801 4.509919 5.818792 37 H 6.600097 10.702225 7.246450 6.963604 10.042303 38 H 4.577257 12.504102 9.267379 8.838279 11.399872 39 H 2.671444 14.637268 11.605932 11.018146 13.107321 40 H 2.674208 13.299241 11.374074 10.289244 11.054638 41 H 4.595268 10.878933 8.945080 7.879062 8.937678 42 H 10.898828 4.583464 3.831373 4.534610 6.143606 43 H 10.716410 5.131479 2.763154 4.512168 7.244061 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611106 2.214127 0.000000 39 H 8.327160 4.662697 2.451957 0.000000 40 H 6.541650 6.332071 4.959926 4.304430 0.000000 41 H 4.109049 4.800547 4.301304 4.958711 2.479728 42 H 2.672824 7.088563 8.495588 10.404689 8.888854 43 H 3.319247 6.071358 7.702956 9.812159 9.057423 41 42 43 41 H 0.000000 42 H 6.523329 0.000000 43 H 6.685888 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168477 0.0584987 0.0554101 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5275554752 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 4.00D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2988 857. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2506 1725. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000826 0.000000119 0.000000247 2 9 -0.000001237 -0.000001402 0.000000673 3 9 -0.000001267 0.000000004 -0.000000509 4 8 0.000000103 0.000000042 0.000000048 5 1 0.000000026 -0.000000371 0.000000321 6 7 -0.000000957 0.000000260 -0.000000582 7 7 -0.000001239 0.000000283 -0.000000732 8 7 -0.000000749 0.000000315 -0.000000626 9 7 0.000000382 0.000000181 0.000000011 10 7 0.000001732 0.000000437 0.000000332 11 6 -0.000001243 0.000000160 -0.000000661 12 6 -0.000000382 0.000000382 -0.000000433 13 6 -0.000000583 0.000000441 -0.000000570 14 6 -0.000000371 0.000000020 -0.000000220 15 6 -0.000000936 -0.000000578 -0.000000105 16 6 -0.000000806 -0.000000603 0.000000280 17 6 -0.000001168 -0.000001117 0.000000465 18 6 -0.000001684 -0.000001235 0.000000184 19 6 -0.000001826 -0.000000692 -0.000000218 20 6 -0.000001223 -0.000000486 -0.000000115 21 6 -0.000000145 0.000000065 -0.000000257 22 6 0.000000332 0.000000055 0.000000205 23 6 0.000001294 0.000000160 0.000000356 24 6 0.000000884 0.000000204 0.000000259 25 6 0.000001103 0.000000284 0.000000253 26 6 0.000001626 0.000000345 0.000000379 27 6 0.000001787 0.000000385 0.000000433 28 6 0.000001430 0.000000333 0.000000296 29 6 0.000000904 0.000000286 0.000000164 30 6 0.000000771 0.000000173 0.000000078 31 6 0.000001589 0.000000435 0.000000416 32 1 -0.000001681 0.000000147 -0.000000823 33 1 -0.000000078 0.000000354 -0.000000319 34 1 -0.000000529 -0.000000722 0.000000409 35 1 -0.000002022 -0.000001399 0.000000327 36 1 -0.000000487 0.000000136 -0.000000256 37 1 0.000001644 0.000000192 0.000000515 38 1 0.000001905 0.000000328 0.000000516 39 1 0.000002195 0.000000429 0.000000576 40 1 0.000000619 0.000000273 0.000000050 41 1 0.000000335 0.000000180 -0.000000009 42 1 -0.000000758 0.000000537 -0.000000756 43 1 -0.000000116 0.000000661 -0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002195 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000036 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= -2.09D-11 DEPred=-9.83D-12 R= 2.13D+00 Trust test= 2.13D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.66818294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 -0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 -0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 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2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23554 A52 1.99735 0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.76748 0.00000 0.00000 0.00001 0.00001 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 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0.00000 0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00001 -0.00001 0.09491 D46 -3.03435 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95967 -0.00000 0.00000 -0.00001 -0.00001 -1.95968 D48 1.19424 -0.00000 0.00000 -0.00001 -0.00001 1.19423 D49 2.22542 -0.00000 0.00000 -0.00001 -0.00001 2.22541 D50 -0.90386 -0.00000 0.00000 -0.00001 -0.00001 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 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0.05688 D81 0.06760 -0.00000 0.00000 -0.00005 -0.00005 0.06755 D82 -3.07368 -0.00000 0.00000 -0.00005 -0.00005 -3.07373 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00001 -0.00001 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? 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=-9.427966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197584 5.351220 7.723073 2 9 0 -0.351443 7.412392 1.488952 3 9 0 2.969388 10.153669 4.811160 4 8 0 2.744502 5.923783 5.048024 5 1 0 1.798215 5.735786 4.992919 6 7 0 5.145896 6.096521 1.610933 7 7 0 4.904097 8.155166 2.515771 8 7 0 4.750341 7.200304 3.458160 9 7 0 1.890980 7.721232 8.747829 10 7 0 -0.116461 9.160988 15.935329 11 6 0 5.139597 7.442886 1.429933 12 6 0 4.892686 5.982991 2.900741 13 6 0 4.428730 7.546258 4.818430 14 6 0 2.933032 7.315288 5.139482 15 6 0 2.023392 8.094938 4.132477 16 6 0 1.200375 7.391784 3.247523 17 6 0 0.433760 8.101279 2.335455 18 6 0 0.406886 9.497974 2.325295 19 6 0 1.252951 10.178781 3.177284 20 6 0 2.057618 9.486815 4.038908 21 6 0 2.582351 7.838043 6.474528 22 6 0 2.215818 7.116936 7.596725 23 6 0 1.756137 5.499255 9.344246 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061413 6.429075 12.131477 27 6 0 0.705790 6.899093 13.385336 28 6 0 0.549584 8.275698 13.592402 29 6 0 0.753416 9.173304 12.535712 30 6 0 1.108308 8.692876 11.286397 31 6 0 0.182256 8.764376 14.884820 32 1 0 5.319720 7.913507 0.472836 33 1 0 4.804474 5.067713 3.467809 34 1 0 1.182468 6.309114 3.206035 35 1 0 -0.322594 9.997907 1.688770 36 1 0 2.599811 8.915537 6.602660 37 1 0 1.593524 4.616947 9.948374 38 1 0 1.182671 5.360138 11.993175 39 1 0 0.549775 6.207024 14.205486 40 1 0 0.632162 10.238554 12.699467 41 1 0 1.267600 9.378797 10.462039 42 1 0 4.684206 8.594216 4.960698 43 1 0 5.018560 6.927912 5.499762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043453 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946495 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826880 5.653948 5.607057 4.196442 4.772309 7 N 6.504100 5.406179 3.606372 4.006897 4.651469 8 N 5.303317 5.472747 3.704695 2.860168 3.635292 9 N 2.600210 7.603627 4.751534 4.200939 4.248524 10 N 9.343998 14.553715 11.586847 11.713156 11.624730 11 C 7.254938 5.491441 4.846736 4.597253 5.174349 12 C 5.560360 5.615801 4.974267 3.037931 3.743537 13 C 4.270031 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950414 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633507 2.789473 2.479143 17 C 6.300820 1.344499 4.095220 4.176008 3.810434 18 C 7.038336 2.371536 3.629860 5.064833 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631969 4.189151 2.863390 2.976873 23 C 1.686710 8.355096 6.609419 4.428839 4.357955 24 C 2.559288 8.494376 6.074200 4.894456 4.864182 25 C 3.990160 9.714680 7.077527 6.353435 6.299853 26 C 4.678320 10.780835 8.432082 7.298179 7.209892 27 C 6.056614 11.954295 9.446303 8.638191 8.542794 28 C 6.761471 12.167606 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095700 8.401743 8.354751 30 C 5.005044 9.988015 6.893927 7.018712 6.987720 31 C 8.185463 13.474494 10.544045 10.554461 10.470597 32 H 8.299336 5.783225 5.418804 5.614542 6.129813 33 H 4.998352 5.999739 5.571273 2.733756 3.436549 34 H 4.727754 2.553131 4.533223 2.445680 1.975045 35 H 8.022207 2.593386 4.539904 6.106566 5.794903 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119168 7.677191 5.200578 5.084313 38 H 4.389066 10.812213 8.817690 7.140878 7.037300 39 H 6.743096 12.805285 10.473008 9.421049 9.308709 40 H 7.148502 11.603030 8.227711 9.034590 9.001416 41 H 4.958647 9.327611 5.952221 6.590138 6.592750 42 H 4.932650 6.229566 2.322683 3.301711 4.062094 43 H 3.922624 6.719989 3.883141 2.526596 3.471121 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010584 6.935829 6.035554 0.000000 10 N 15.565080 14.363225 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798542 14.321024 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369096 15 C 4.483513 3.303911 2.948106 4.632350 12.042540 16 C 4.463550 3.851723 3.561361 5.553273 12.878065 17 C 5.171867 4.474296 4.550285 6.586840 13.652190 18 C 5.876939 4.697267 5.042646 6.827027 13.624261 19 C 5.854342 4.226521 4.602386 6.121896 12.871632 20 C 5.189086 3.492231 3.579966 5.031798 12.097835 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742130 5.841306 4.853708 1.340050 8.896628 23 C 8.464711 7.974433 6.819445 2.304577 7.768995 24 C 8.872234 8.023580 7.007089 1.339337 6.856053 25 C 10.294591 9.331484 8.370363 2.436388 5.385378 26 C 11.290503 10.497972 9.456713 3.715767 4.829081 27 C 12.609331 11.719682 10.723709 4.856651 3.506385 28 C 13.016547 11.902439 11.022962 5.057337 2.591653 29 C 12.170098 10.893299 10.112868 4.213148 3.509165 30 C 10.800824 9.571887 8.762048 2.828603 4.830296 31 C 14.420516 13.253690 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437669 33 H 2.150118 3.232440 2.133300 6.588492 14.014620 34 H 4.277652 4.211281 3.686123 5.762599 13.109361 35 H 6.717980 5.603385 6.057392 7.740379 14.272609 36 H 6.272698 4.752952 4.177881 2.555496 9.723019 37 H 9.182670 8.872569 7.665645 3.341613 7.708177 38 H 11.137342 10.558522 9.431912 4.075382 5.628036 39 H 13.407435 12.625562 11.581726 5.820453 3.487425 40 H 12.668300 11.238220 10.563717 4.851492 3.491760 41 H 10.205714 8.824089 8.119706 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992087 43 H 3.978746 3.228538 2.077084 4.578325 11.842979 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517259 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176081 3.769661 2.560710 1.565043 0.000000 16 C 4.338630 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968774 4.736348 3.837539 2.399219 18 C 5.236756 5.727883 5.118608 4.366369 2.801340 19 C 5.064027 5.561367 4.439494 3.856486 2.418341 20 C 4.525814 4.648636 3.161580 2.587110 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421495 22 C 6.832573 5.523018 3.577740 2.567447 3.604793 23 C 8.823936 7.182667 5.640566 4.728964 5.828510 24 C 9.024813 7.610189 5.689057 4.789557 5.745715 25 C 10.388015 9.035295 7.007983 6.158270 7.019674 26 C 11.497063 10.004206 8.128197 7.292210 8.227059 27 C 12.762681 11.326786 9.363279 8.551487 9.422395 28 C 13.026413 11.765655 9.620937 8.834877 9.575748 29 C 12.065292 10.961037 8.701245 7.931404 8.566801 30 C 10.722111 9.590841 7.360336 6.558348 7.236953 31 C 14.399846 13.173550 10.993115 10.229284 10.929356 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483173 3.737015 3.829955 2.795546 2.180507 35 H 6.035782 6.692352 6.195194 5.450042 3.885440 36 H 5.947800 5.249887 2.898853 2.193792 2.665980 37 H 9.650099 7.900613 6.552526 5.674572 6.790130 38 H 11.470710 9.839945 8.172698 7.338902 8.365197 39 H 13.631162 12.112321 10.244836 9.439311 10.353805 40 H 12.455325 11.501171 9.152767 8.425726 8.940019 41 H 10.015939 9.046876 6.723188 5.946540 6.502528 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987647 22 C 4.474620 5.641420 6.060491 5.462002 4.277781 23 C 6.407852 7.592257 8.189988 7.757743 6.643653 24 C 6.517463 7.594280 7.959655 7.360595 6.286516 25 C 7.820766 8.806674 9.051006 8.393174 7.398449 26 C 8.937044 9.957523 10.296007 9.709509 8.708149 27 C 10.161821 11.118413 11.365212 10.735924 9.791805 28 C 10.402949 11.258893 11.334108 10.610897 9.747318 29 C 9.468054 10.261416 10.221454 9.425535 8.602029 30 C 8.144005 8.995797 9.024496 8.245396 7.352389 31 C 11.762111 12.569388 12.582937 11.841172 11.030535 32 H 4.994005 5.232323 5.484348 5.383689 5.082664 33 H 4.294108 5.439475 6.345969 6.230629 5.234485 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891403 2.682006 37 H 7.263312 8.452346 9.129286 8.769131 7.671557 38 H 8.978549 10.067089 10.544735 10.047099 9.003630 39 H 11.041009 12.020786 12.328410 11.742681 10.788416 40 H 9.887680 10.583952 10.403012 9.542585 8.809218 41 H 7.483447 8.268537 8.183009 7.328564 6.472434 42 H 4.064221 5.020077 5.104664 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604288 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776261 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477667 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860509 10.016241 11.359710 33 H 4.653270 5.286626 6.634086 7.234619 8.680100 34 H 3.870445 4.582417 6.217926 6.558614 7.926468 35 H 6.000600 7.046095 9.119501 8.855518 9.882824 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472442 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112926 5.920514 7.114297 43 H 2.777341 3.505475 5.240661 5.412078 6.726022 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500425 13.749546 13.964540 12.959598 11.630843 33 H 9.535353 10.886253 11.441269 10.746805 9.377301 34 H 8.927069 10.207520 10.589835 9.768856 8.424967 35 H 11.122147 12.143717 12.059151 10.931327 9.791069 36 H 6.254357 7.325166 7.312271 6.219061 4.920524 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320609 9.469728 9.576161 8.553788 7.267135 43 H 7.738702 8.987942 9.342328 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323929 0.000000 33 H 12.859952 4.163398 0.000000 34 H 11.975924 5.211650 3.837776 0.000000 35 H 13.263190 6.136687 7.332027 4.263156 0.000000 36 H 8.629114 6.780613 5.430799 4.509918 5.818787 37 H 6.600102 10.702227 7.246456 6.963586 10.042275 38 H 4.577257 12.504122 9.267408 8.838235 11.399802 39 H 2.671444 14.637285 11.605955 11.018105 13.107249 40 H 2.674208 13.299231 11.374063 10.289246 11.054633 41 H 4.595268 10.878920 8.945064 7.879073 8.937687 42 H 10.898840 4.583465 3.831372 4.534612 6.143607 43 H 10.716425 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109039 4.800551 4.301304 4.958711 2.479728 42 H 2.672824 7.088575 8.495631 10.404725 8.888838 43 H 3.319245 6.071375 7.703011 9.812204 9.057406 41 42 43 41 H 0.000000 42 H 6.523305 0.000000 43 H 6.685860 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278335659 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 4.22D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2009 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3196 996. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000940 0.000000058 0.000000283 2 9 -0.000001278 -0.000001448 0.000000642 3 9 -0.000001271 0.000000008 -0.000000503 4 8 0.000000011 -0.000000141 0.000000097 5 1 0.000000145 -0.000000342 0.000000328 6 7 -0.000000741 0.000000221 -0.000000493 7 7 -0.000001257 0.000000259 -0.000000738 8 7 -0.000000710 0.000000369 -0.000000522 9 7 0.000000436 0.000000102 0.000000104 10 7 0.000001736 0.000000456 0.000000389 11 6 -0.000001352 0.000000248 -0.000000768 12 6 -0.000000600 0.000000298 -0.000000508 13 6 -0.000000423 0.000000394 -0.000000555 14 6 -0.000000322 0.000000036 -0.000000196 15 6 -0.000000832 -0.000000321 -0.000000043 16 6 -0.000000859 -0.000000774 0.000000249 17 6 -0.000001323 -0.000001155 0.000000325 18 6 -0.000001733 -0.000001098 0.000000170 19 6 -0.000001624 -0.000000705 -0.000000042 20 6 -0.000001338 -0.000000434 -0.000000268 21 6 -0.000000203 0.000000073 -0.000000066 22 6 0.000000259 0.000000171 -0.000000012 23 6 0.000001162 0.000000214 0.000000397 24 6 0.000000953 0.000000204 0.000000160 25 6 0.000001098 0.000000216 0.000000267 26 6 0.000001638 0.000000317 0.000000437 27 6 0.000001807 0.000000336 0.000000439 28 6 0.000001426 0.000000377 0.000000328 29 6 0.000000899 0.000000291 0.000000109 30 6 0.000000710 0.000000274 0.000000151 31 6 0.000001599 0.000000381 0.000000275 32 1 -0.000001671 0.000000150 -0.000000810 33 1 -0.000000075 0.000000384 -0.000000339 34 1 -0.000000504 -0.000000772 0.000000400 35 1 -0.000002000 -0.000001411 0.000000294 36 1 -0.000000470 0.000000085 -0.000000279 37 1 0.000001652 0.000000231 0.000000508 38 1 0.000001932 0.000000360 0.000000527 39 1 0.000002212 0.000000433 0.000000567 40 1 0.000000613 0.000000261 0.000000038 41 1 0.000000325 0.000000171 0.000000003 42 1 -0.000000805 0.000000507 -0.000000727 43 1 -0.000000162 0.000000712 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 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 0.000000021 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= -2.00D-11 DEPred=-9.43D-12 R= 2.12D+00 Trust test= 2.12D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-6.41653867D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23554 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 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1.02222 D45 0.09491 0.00000 0.00000 0.00000 0.00000 0.09492 D46 -3.03436 -0.00000 0.00000 0.00000 0.00000 -3.03436 D47 -1.95968 0.00000 0.00000 0.00001 0.00001 -1.95968 D48 1.19423 0.00000 0.00000 0.00000 0.00000 1.19423 D49 2.22541 0.00000 0.00000 0.00001 0.00001 2.22541 D50 -0.90387 0.00000 0.00000 0.00000 0.00000 -0.90386 D51 -3.10682 0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 -0.00000 -0.00000 -0.02302 D54 3.05273 -0.00000 0.00000 -0.00000 -0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 -0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 -0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 -0.00000 0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 -0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 0.00000 0.00000 -0.04026 D68 3.03535 0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 -0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08478 0.00000 0.00000 -0.00000 -0.00000 0.08477 D72 -3.11467 -0.00000 0.00000 -0.00000 -0.00000 -3.11468 D73 -3.06895 0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D75 0.00538 0.00000 0.00000 0.00000 0.00000 0.00538 D76 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 -0.00000 0.00000 0.00000 0.00000 -3.12866 D78 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D79 -3.08503 0.00000 0.00000 0.00003 0.00003 -3.08500 D80 0.05688 0.00000 0.00000 0.00003 0.00003 0.05691 D81 0.06755 0.00000 0.00000 0.00003 0.00003 0.06757 D82 -3.07373 0.00000 0.00000 0.00003 0.00003 -3.07370 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.843419D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197572 5.351219 7.723073 2 9 0 -0.351432 7.412403 1.488934 3 9 0 2.969390 10.153668 4.811161 4 8 0 2.744488 5.923782 5.048023 5 1 0 1.798201 5.735789 4.992917 6 7 0 5.145896 6.096520 1.610937 7 7 0 4.904102 8.155163 2.515780 8 7 0 4.750338 7.200299 3.458166 9 7 0 1.890973 7.721233 8.747830 10 7 0 -0.116448 9.160985 15.935336 11 6 0 5.139603 7.442885 1.429941 12 6 0 4.892679 5.982986 2.900744 13 6 0 4.428724 7.546251 4.818435 14 6 0 2.933023 7.315287 5.139482 15 6 0 2.023390 8.094940 4.132472 16 6 0 1.200376 7.391790 3.247514 17 6 0 0.433769 8.101288 2.335442 18 6 0 0.406901 9.497982 2.325280 19 6 0 1.252963 10.178786 3.177274 20 6 0 2.057622 9.486817 4.038904 21 6 0 2.582341 7.838043 6.474527 22 6 0 2.215807 7.116936 7.596725 23 6 0 1.756129 5.499256 9.344246 24 6 0 1.640002 6.842448 9.726897 25 6 0 1.265420 7.317472 11.067668 26 6 0 1.061444 6.429077 12.131487 27 6 0 0.705825 6.899093 13.385347 28 6 0 0.549591 8.275697 13.592406 29 6 0 0.753391 9.173302 12.535709 30 6 0 1.108279 8.692874 11.286393 31 6 0 0.182266 8.764374 14.884826 32 1 0 5.319733 7.913507 0.472846 33 1 0 4.804459 5.067707 3.467809 34 1 0 1.182466 6.309120 3.206026 35 1 0 -0.322573 9.997918 1.688751 36 1 0 2.599802 8.915537 6.602659 37 1 0 1.593513 4.616948 9.948375 38 1 0 1.182727 5.360141 11.993190 39 1 0 0.549835 6.207026 14.205502 40 1 0 0.632114 10.238550 12.699459 41 1 0 1.267548 9.378794 10.462029 42 1 0 4.684203 8.594208 4.960707 43 1 0 5.018549 6.927901 5.499768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043463 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785882 4.439577 4.574098 0.966353 0.000000 6 N 6.826880 5.653941 5.607055 4.196446 4.772314 7 N 6.504099 5.406176 3.606370 4.006900 4.651473 8 N 5.303314 5.472743 3.704694 2.860170 3.635294 9 N 2.600210 7.603638 4.751535 4.200939 4.248525 10 N 9.343997 14.553738 11.586850 11.713156 11.624732 11 C 7.254938 5.491437 4.846733 4.597256 5.174354 12 C 5.560359 5.615794 4.974266 3.037933 3.743540 13 C 4.270026 5.826953 2.988031 2.349843 3.198104 14 C 3.327670 4.911575 2.857538 1.407194 1.950414 15 C 4.522251 3.618553 2.365142 2.464171 2.521243 16 C 5.018860 2.345450 3.633508 2.789473 2.479146 17 C 6.300829 1.344499 4.095220 4.176008 3.810437 18 C 7.038345 2.371536 3.629860 5.064834 4.817271 19 C 6.697907 3.616276 2.369882 4.881537 4.830534 20 C 5.540383 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800373 2.877275 2.392822 2.688776 22 C 1.770326 6.631977 4.189151 2.863390 2.976874 23 C 1.686710 8.355110 6.609419 4.428839 4.357957 24 C 2.559288 8.494391 6.074200 4.894456 4.864184 25 C 3.990159 9.714698 7.077527 6.353435 6.299855 26 C 4.678320 10.780866 8.432081 7.298179 7.209898 27 C 6.056614 11.954326 9.446303 8.638191 8.542800 28 C 6.761471 12.167627 9.300132 9.129927 9.053252 29 C 6.313117 11.240669 8.095703 8.401743 8.354749 30 C 5.005044 9.988021 6.893931 7.018712 6.987717 31 C 8.185462 13.474516 10.544047 10.554461 10.470599 32 H 8.299337 5.783221 5.418801 5.614546 6.129819 33 H 4.998351 5.999730 5.571272 2.733756 3.436550 34 H 4.727761 2.553131 4.533223 2.445680 1.975049 35 H 8.022218 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092567 2.208852 3.374674 3.653030 37 H 2.419920 9.119184 7.677191 5.200578 5.084316 38 H 4.389065 10.812252 8.817686 7.140878 7.037311 39 H 6.743096 12.805324 10.473007 9.421049 9.308717 40 H 7.148502 11.603031 8.227716 9.034590 9.001411 41 H 4.958647 9.327605 5.952227 6.590138 6.592743 42 H 4.932644 6.229566 2.322684 3.301710 4.062094 43 H 3.922616 6.719987 3.883143 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010584 6.935826 6.035551 0.000000 10 N 15.565077 14.363220 13.535497 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798540 14.321021 13 C 3.592228 2.428781 1.439948 4.680912 12.118228 14 C 4.339681 3.387382 2.478443 3.777676 11.369096 15 C 4.483510 3.303910 2.948104 4.632355 12.042548 16 C 4.463545 3.851721 3.561358 5.553281 12.878079 17 C 5.171860 4.474293 4.550281 6.586851 13.652210 18 C 5.876930 4.697262 5.042641 6.827038 13.624283 19 C 5.854335 4.226516 4.602381 6.121904 12.871649 20 C 5.189082 3.492228 3.579964 5.031803 12.097845 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853706 1.340050 8.896628 23 C 8.464710 7.974430 6.819441 2.304577 7.768994 24 C 8.872232 8.023576 7.007085 1.339337 6.856052 25 C 10.294590 9.331480 8.370359 2.436388 5.385378 26 C 11.290496 10.497962 9.456702 3.715766 4.829081 27 C 12.609325 11.719672 10.723699 4.856650 3.506385 28 C 13.016545 11.902434 11.022957 5.057337 2.591653 29 C 12.170100 10.893300 10.112869 4.213150 3.509164 30 C 10.800827 9.571889 8.762050 2.828604 4.830296 31 C 14.420513 13.253685 12.404926 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588491 14.014617 34 H 4.277649 4.211281 3.686120 5.762607 13.109373 35 H 6.717970 5.603379 6.057386 7.740393 14.272636 36 H 6.272698 4.752951 4.177880 2.555496 9.723020 37 H 9.182670 8.872566 7.665641 3.341612 7.708174 38 H 11.137331 10.558507 9.431896 4.075381 5.628036 39 H 13.407426 12.625549 11.581712 5.820452 3.487425 40 H 12.668305 11.238225 10.563723 4.851493 3.491760 41 H 10.205721 8.824096 8.119715 2.464680 5.649777 42 H 4.203875 2.493749 2.050607 4.786075 11.992080 43 H 3.978746 3.228537 2.077084 4.578319 11.842970 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769658 2.560709 1.565043 0.000000 16 C 4.338628 3.967125 3.593589 2.566605 1.398186 17 C 4.837179 4.968767 4.736347 3.837539 2.399219 18 C 5.236748 5.727876 5.118606 4.366369 2.801340 19 C 5.064020 5.561361 4.439493 3.856486 2.418341 20 C 4.525810 4.648632 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523017 3.577737 2.567447 3.604797 23 C 8.823935 7.182665 5.640560 4.728963 5.828516 24 C 9.024811 7.610187 5.689051 4.789557 5.745721 25 C 10.388013 9.035292 7.007977 6.158270 7.019681 26 C 11.497055 10.004198 8.128184 7.292209 8.227070 27 C 12.762673 11.326778 9.363267 8.551486 9.422405 28 C 13.026410 11.765653 9.620932 8.834878 9.575756 29 C 12.065293 10.961039 8.701246 7.931405 8.566806 30 C 10.722113 9.590844 7.360338 6.558350 7.236957 31 C 14.399843 13.173547 10.993110 10.229284 10.929364 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483172 3.737009 3.829953 2.795545 2.180507 35 H 6.035772 6.692343 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898854 2.193792 2.665981 37 H 9.650098 7.900611 6.552520 5.674572 6.790136 38 H 11.470698 9.839932 8.172679 7.338899 8.365209 39 H 13.631152 12.112310 10.244820 9.439309 10.353817 40 H 12.455330 11.501176 9.152773 8.425729 8.940021 41 H 10.015946 9.046885 6.723198 5.946543 6.502528 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538727 4.670941 4.970331 4.256548 2.987649 22 C 4.474626 5.641428 6.060499 5.462008 4.277785 23 C 6.407862 7.592269 8.190001 7.757752 6.643658 24 C 6.517473 7.594293 7.959669 7.360605 6.286522 25 C 7.820778 8.806690 9.051023 8.393187 7.398457 26 C 8.937063 9.957548 10.296032 9.709527 8.708159 27 C 10.161840 11.118439 11.365238 10.735943 9.791816 28 C 10.402962 11.258911 11.334128 10.610912 9.747326 29 C 9.468060 10.261424 10.221464 9.425544 8.602035 30 C 8.144009 8.995803 9.024504 8.245403 7.352394 31 C 11.762125 12.569407 12.582958 11.841188 11.030545 32 H 4.994003 5.232319 5.484340 5.383682 5.082660 33 H 4.294101 5.439467 6.345961 6.230622 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263322 8.452359 9.129299 8.769140 7.671562 38 H 8.978572 10.067121 10.544767 10.047121 9.003641 39 H 11.041032 12.020817 12.328442 11.742703 10.788428 40 H 9.887681 10.583954 10.403016 9.542590 8.809222 41 H 7.483444 8.268533 8.183007 7.328564 6.472435 42 H 4.064221 5.020077 5.104664 4.179106 2.923251 43 H 4.457161 5.692978 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729669 3.019248 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470386 5.546248 4.968856 3.756113 2.421038 30 C 5.104669 4.162193 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860508 10.016239 11.359707 33 H 4.653270 5.286625 6.634084 7.234617 8.680098 34 H 3.870447 4.582423 6.217936 6.558623 7.926479 35 H 6.000604 7.046104 9.119516 8.855534 9.882844 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941647 38 H 6.209231 4.845873 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950942 6.187928 5.914539 4.624443 3.405366 41 H 4.472445 3.771626 4.066813 2.666870 2.148453 42 H 2.698381 3.901782 6.112918 5.920506 7.114289 43 H 2.777341 3.505470 5.240651 5.412070 6.726013 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500418 13.749540 13.964537 12.959599 11.630845 33 H 9.535345 10.886245 11.441266 10.746808 9.377305 34 H 8.927087 10.207538 10.589847 9.768861 8.424970 35 H 11.122179 12.143750 12.059176 10.931340 9.791078 36 H 6.254356 7.325165 7.312272 6.219064 4.920527 37 H 2.886673 4.220065 5.268318 5.306643 4.317281 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320592 9.469713 9.576153 8.553788 7.267136 43 H 7.738681 8.987923 9.342319 8.528649 7.203497 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859950 4.163398 0.000000 34 H 11.975937 5.211650 3.837769 0.000000 35 H 13.263216 6.136677 7.332018 4.263156 0.000000 36 H 8.629115 6.780611 5.430800 4.509919 5.818790 37 H 6.600099 10.702227 7.246454 6.963596 10.042291 38 H 4.577257 12.504112 9.267394 8.838259 11.399841 39 H 2.671444 14.637276 11.605944 11.018127 13.107289 40 H 2.674208 13.299235 11.374069 10.289246 11.054639 41 H 4.595268 10.878926 8.945073 7.879069 8.937685 42 H 10.898832 4.583464 3.831372 4.534611 6.143607 43 H 10.716416 5.131479 2.763153 4.512170 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611109 2.214125 0.000000 39 H 8.327162 4.662697 2.451957 0.000000 40 H 6.541646 6.332074 4.959925 4.304430 0.000000 41 H 4.109044 4.800549 4.301304 4.958711 2.479728 42 H 2.672824 7.088568 8.495607 10.404705 8.888845 43 H 3.319247 6.071365 7.702981 9.812180 9.057414 41 42 43 41 H 0.000000 42 H 6.523316 0.000000 43 H 6.685874 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168474 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5276704032 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000024 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1897 1854. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 18. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3163 3040. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000848 0.000000130 0.000000252 2 9 -0.000001279 -0.000001450 0.000000630 3 9 -0.000001308 -0.000000035 -0.000000536 4 8 0.000000061 -0.000000011 0.000000051 5 1 0.000000066 -0.000000365 0.000000320 6 7 -0.000000903 0.000000211 -0.000000580 7 7 -0.000001251 0.000000258 -0.000000718 8 7 -0.000000730 0.000000349 -0.000000663 9 7 0.000000390 0.000000170 0.000000008 10 7 0.000001731 0.000000442 0.000000344 11 6 -0.000001269 0.000000241 -0.000000667 12 6 -0.000000443 0.000000356 -0.000000396 13 6 -0.000000537 0.000000439 -0.000000567 14 6 -0.000000355 0.000000019 -0.000000149 15 6 -0.000000857 -0.000000424 -0.000000035 16 6 -0.000000806 -0.000000737 0.000000293 17 6 -0.000001249 -0.000001081 0.000000379 18 6 -0.000001685 -0.000001100 0.000000205 19 6 -0.000001745 -0.000000790 -0.000000140 20 6 -0.000001246 -0.000000396 -0.000000178 21 6 -0.000000165 0.000000062 -0.000000186 22 6 0.000000342 0.000000086 0.000000106 23 6 0.000001271 0.000000165 0.000000357 24 6 0.000000905 0.000000203 0.000000247 25 6 0.000001100 0.000000277 0.000000251 26 6 0.000001625 0.000000329 0.000000403 27 6 0.000001786 0.000000391 0.000000453 28 6 0.000001429 0.000000340 0.000000304 29 6 0.000000901 0.000000280 0.000000162 30 6 0.000000758 0.000000202 0.000000098 31 6 0.000001598 0.000000417 0.000000371 32 1 -0.000001677 0.000000144 -0.000000824 33 1 -0.000000076 0.000000355 -0.000000328 34 1 -0.000000526 -0.000000761 0.000000404 35 1 -0.000002014 -0.000001417 0.000000316 36 1 -0.000000484 0.000000100 -0.000000268 37 1 0.000001642 0.000000192 0.000000519 38 1 0.000001915 0.000000332 0.000000519 39 1 0.000002201 0.000000430 0.000000571 40 1 0.000000616 0.000000270 0.000000045 41 1 0.000000330 0.000000179 -0.000000009 42 1 -0.000000771 0.000000517 -0.000000753 43 1 -0.000000137 0.000000679 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002201 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000016 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 DE= 1.82D-12 DEPred=-2.84D-12 R=-6.40D-01 Trust test=-6.40D-01 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.46576246D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 -0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 -0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83761 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 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2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23554 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 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0.05688 D81 0.06757 -0.00000 0.00000 -0.00003 -0.00003 0.06755 D82 -3.07370 -0.00000 0.00000 -0.00003 -0.00003 -3.07373 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.734841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197584 5.351219 7.723074 2 9 0 -0.351443 7.412391 1.488953 3 9 0 2.969389 10.153668 4.811159 4 8 0 2.744502 5.923782 5.048024 5 1 0 1.798215 5.735785 4.992919 6 7 0 5.145896 6.096524 1.610932 7 7 0 4.904097 8.155167 2.515772 8 7 0 4.750341 7.200304 3.458160 9 7 0 1.890980 7.721232 8.747829 10 7 0 -0.116461 9.160989 15.935329 11 6 0 5.139597 7.442888 1.429933 12 6 0 4.892686 5.982991 2.900740 13 6 0 4.428730 7.546257 4.818430 14 6 0 2.933032 7.315288 5.139482 15 6 0 2.023392 8.094937 4.132477 16 6 0 1.200375 7.391784 3.247523 17 6 0 0.433760 8.101279 2.335456 18 6 0 0.406886 9.497973 2.325295 19 6 0 1.252952 10.178780 3.177283 20 6 0 2.057618 9.486814 4.038908 21 6 0 2.582351 7.838043 6.474528 22 6 0 2.215818 7.116936 7.596725 23 6 0 1.756137 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061412 6.429075 12.131477 27 6 0 0.705789 6.899093 13.385336 28 6 0 0.549584 8.275699 13.592401 29 6 0 0.753417 9.173305 12.535712 30 6 0 1.108308 8.692877 11.286397 31 6 0 0.182256 8.764376 14.884820 32 1 0 5.319720 7.913510 0.472837 33 1 0 4.804473 5.067713 3.467807 34 1 0 1.182468 6.309114 3.206036 35 1 0 -0.322594 9.997906 1.688770 36 1 0 2.599811 8.915537 6.602660 37 1 0 1.593523 4.616947 9.948375 38 1 0 1.182669 5.360138 11.993175 39 1 0 0.549773 6.207024 14.205486 40 1 0 0.632163 10.238555 12.699467 41 1 0 1.267602 9.378797 10.462039 42 1 0 4.684206 8.594216 4.960699 43 1 0 5.018561 6.927911 5.499762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043453 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826881 5.653948 5.607055 4.196444 4.772310 7 N 6.504101 5.406179 3.606370 4.006898 4.651469 8 N 5.303317 5.472747 3.704694 2.860169 3.635292 9 N 2.600210 7.603626 4.751535 4.200939 4.248524 10 N 9.343998 14.553714 11.586848 11.713156 11.624730 11 C 7.254939 5.491442 4.846733 4.597254 5.174350 12 C 5.560361 5.615801 4.974266 3.037932 3.743538 13 C 4.270031 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950414 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018853 2.345450 3.633507 2.789473 2.479143 17 C 6.300820 1.344499 4.095220 4.176008 3.810434 18 C 7.038337 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631969 4.189152 2.863390 2.976873 23 C 1.686710 8.355096 6.609419 4.428839 4.357954 24 C 2.559288 8.494376 6.074201 4.894456 4.864182 25 C 3.990160 9.714680 7.077527 6.353435 6.299853 26 C 4.678320 10.780834 8.432083 7.298179 7.209892 27 C 6.056614 11.954294 9.446303 8.638191 8.542794 28 C 6.761471 12.167605 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095700 8.401743 8.354751 30 C 5.005044 9.988015 6.893928 7.018712 6.987720 31 C 8.185463 13.474493 10.544045 10.554461 10.470597 32 H 8.299337 5.783226 5.418801 5.614543 6.129814 33 H 4.998354 5.999738 5.571272 2.733756 3.436550 34 H 4.727754 2.553131 4.533223 2.445680 1.975045 35 H 8.022208 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119168 7.677192 5.200578 5.084313 38 H 4.389066 10.812212 8.817690 7.140878 7.037300 39 H 6.743096 12.805284 10.473008 9.421049 9.308709 40 H 7.148502 11.603030 8.227711 9.034590 9.001416 41 H 4.958647 9.327611 5.952222 6.590138 6.592750 42 H 4.932649 6.229567 2.322682 3.301711 4.062094 43 H 3.922624 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565080 14.363224 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798542 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777676 11.369096 15 C 4.483512 3.303910 2.948105 4.632350 12.042540 16 C 4.463550 3.851723 3.561362 5.553273 12.878065 17 C 5.171867 4.474296 4.550285 6.586840 13.652190 18 C 5.876937 4.697266 5.042645 6.827027 13.624261 19 C 5.854340 4.226519 4.602385 6.121896 12.871633 20 C 5.189085 3.492229 3.579965 5.031798 12.097835 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742131 5.841306 4.853708 1.340050 8.896628 23 C 8.464713 7.974433 6.819446 2.304577 7.768995 24 C 8.872235 8.023580 7.007089 1.339337 6.856053 25 C 10.294592 9.331484 8.370363 2.436388 5.385378 26 C 11.290504 10.497972 9.456713 3.715767 4.829081 27 C 12.609332 11.719681 10.723710 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893298 10.112867 4.213149 3.509165 30 C 10.800824 9.571886 8.762047 2.828603 4.830296 31 C 14.420516 13.253689 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588493 14.014622 34 H 4.277653 4.211282 3.686124 5.762599 13.109360 35 H 6.717978 5.603384 6.057391 7.740379 14.272609 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182672 8.872569 7.665646 3.341613 7.708177 38 H 11.137343 10.558522 9.431913 4.075382 5.628036 39 H 13.407436 12.625561 11.581726 5.820453 3.487425 40 H 12.668300 11.238219 10.563717 4.851492 3.491760 41 H 10.205714 8.824088 8.119706 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992087 43 H 3.978746 3.228538 2.077084 4.578325 11.842979 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968773 4.736348 3.837539 2.399219 18 C 5.236754 5.727882 5.118608 4.366369 2.801340 19 C 5.064025 5.561365 4.439494 3.856486 2.418341 20 C 4.525812 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832573 5.523019 3.577740 2.567447 3.604793 23 C 8.823937 7.182668 5.640566 4.728964 5.828510 24 C 9.024814 7.610190 5.689057 4.789557 5.745715 25 C 10.388015 9.035296 7.007983 6.158270 7.019674 26 C 11.497063 10.004207 8.128197 7.292210 8.227059 27 C 12.762681 11.326787 9.363279 8.551487 9.422395 28 C 13.026413 11.765656 9.620937 8.834877 9.575748 29 C 12.065291 10.961037 8.701245 7.931404 8.566801 30 C 10.722110 9.590842 7.360336 6.558348 7.236953 31 C 14.399846 13.173551 10.993115 10.229284 10.929356 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483175 3.737015 3.829955 2.795546 2.180507 35 H 6.035780 6.692351 6.195194 5.450042 3.885440 36 H 5.947799 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552526 5.674572 6.790130 38 H 11.470711 9.839947 8.172699 7.338902 8.365197 39 H 13.631162 12.112323 10.244836 9.439311 10.353805 40 H 12.455324 11.501171 9.152766 8.425726 8.940019 41 H 10.015939 9.046877 6.723188 5.946540 6.502528 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474620 5.641420 6.060491 5.462002 4.277781 23 C 6.407852 7.592256 8.189988 7.757744 6.643653 24 C 6.517463 7.594280 7.959655 7.360595 6.286516 25 C 7.820766 8.806674 9.051006 8.393174 7.398450 26 C 8.937044 9.957522 10.296006 9.709509 8.708149 27 C 10.161821 11.118413 11.365211 10.735924 9.791805 28 C 10.402948 11.258893 11.334108 10.610897 9.747318 29 C 9.468054 10.261416 10.221454 9.425535 8.602029 30 C 8.144005 8.995797 9.024496 8.245396 7.352389 31 C 11.762111 12.569388 12.582937 11.841172 11.030536 32 H 4.994005 5.232323 5.484347 5.383687 5.082662 33 H 4.294107 5.439474 6.345968 6.230627 5.234484 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854258 4.841901 3.891403 2.682006 37 H 7.263311 8.452346 9.129286 8.769131 7.671557 38 H 8.978548 10.067088 10.544735 10.047099 9.003630 39 H 11.041009 12.020785 12.328410 11.742681 10.788416 40 H 9.887680 10.583952 10.403012 9.542585 8.809218 41 H 7.483447 8.268537 8.183009 7.328564 6.472434 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776261 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477667 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359710 33 H 4.653270 5.286627 6.634088 7.234620 8.680102 34 H 3.870445 4.582417 6.217926 6.558613 7.926468 35 H 6.000600 7.046095 9.119501 8.855518 9.882824 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472442 3.771625 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112925 5.920513 7.114296 43 H 2.777341 3.505475 5.240661 5.412079 6.726022 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500425 13.749546 13.964539 12.959597 11.630842 33 H 9.535355 10.886255 11.441270 10.746806 9.377303 34 H 8.927068 10.207519 10.589834 9.768856 8.424967 35 H 11.122147 12.143717 12.059151 10.931328 9.791069 36 H 6.254357 7.325166 7.312271 6.219061 4.920524 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320609 9.469728 9.576160 8.553787 7.267134 43 H 7.738702 8.987942 9.342328 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859954 4.163398 0.000000 34 H 11.975924 5.211652 3.837776 0.000000 35 H 13.263190 6.136685 7.332025 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818787 37 H 6.600102 10.702228 7.246458 6.963586 10.042275 38 H 4.577257 12.504123 9.267410 8.838234 11.399802 39 H 2.671444 14.637285 11.605958 11.018104 13.107249 40 H 2.674208 13.299230 11.374064 10.289246 11.054633 41 H 4.595268 10.878919 8.945065 7.879073 8.937688 42 H 10.898839 4.583465 3.831372 4.534612 6.143608 43 H 10.716426 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109039 4.800551 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495631 10.404725 8.888837 43 H 3.319245 6.071375 7.703012 9.812205 9.057406 41 42 43 41 H 0.000000 42 H 6.523304 0.000000 43 H 6.685860 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278340966 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3413. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2490 1755. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3413. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3305 2515. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000914 0.000000085 0.000000278 2 9 -0.000001272 -0.000001446 0.000000648 3 9 -0.000001281 -0.000000007 -0.000000510 4 8 0.000000026 -0.000000110 0.000000084 5 1 0.000000130 -0.000000343 0.000000327 6 7 -0.000000785 0.000000228 -0.000000527 7 7 -0.000001253 0.000000259 -0.000000741 8 7 -0.000000721 0.000000374 -0.000000543 9 7 0.000000432 0.000000128 0.000000078 10 7 0.000001736 0.000000452 0.000000378 11 6 -0.000001327 0.000000230 -0.000000742 12 6 -0.000000551 0.000000310 -0.000000495 13 6 -0.000000455 0.000000409 -0.000000549 14 6 -0.000000341 0.000000022 -0.000000166 15 6 -0.000000838 -0.000000348 -0.000000043 16 6 -0.000000853 -0.000000765 0.000000248 17 6 -0.000001297 -0.000001138 0.000000342 18 6 -0.000001719 -0.000001102 0.000000182 19 6 -0.000001652 -0.000000731 -0.000000066 20 6 -0.000001317 -0.000000409 -0.000000248 21 6 -0.000000197 0.000000073 -0.000000088 22 6 0.000000281 0.000000145 -0.000000005 23 6 0.000001191 0.000000193 0.000000385 24 6 0.000000929 0.000000200 0.000000193 25 6 0.000001099 0.000000228 0.000000268 26 6 0.000001635 0.000000317 0.000000429 27 6 0.000001804 0.000000347 0.000000437 28 6 0.000001428 0.000000368 0.000000316 29 6 0.000000898 0.000000290 0.000000121 30 6 0.000000721 0.000000262 0.000000140 31 6 0.000001597 0.000000393 0.000000306 32 1 -0.000001674 0.000000145 -0.000000809 33 1 -0.000000077 0.000000377 -0.000000335 34 1 -0.000000511 -0.000000766 0.000000400 35 1 -0.000002008 -0.000001413 0.000000294 36 1 -0.000000472 0.000000085 -0.000000279 37 1 0.000001652 0.000000221 0.000000513 38 1 0.000001929 0.000000354 0.000000524 39 1 0.000002211 0.000000431 0.000000569 40 1 0.000000614 0.000000261 0.000000039 41 1 0.000000326 0.000000174 -0.000000002 42 1 -0.000000796 0.000000513 -0.000000735 43 1 -0.000000156 0.000000702 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002211 RMS 0.000000774 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 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= 1.27D-11 DEPred=-2.73D-12 R=-4.66D+00 Trust test=-4.66D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.32084524D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23554 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 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1.02222 D45 0.09491 0.00000 0.00000 0.00000 0.00000 0.09492 D46 -3.03436 -0.00000 0.00000 0.00000 0.00000 -3.03436 D47 -1.95968 0.00000 0.00000 0.00000 0.00000 -1.95968 D48 1.19423 0.00000 0.00000 0.00000 0.00000 1.19423 D49 2.22541 0.00000 0.00000 0.00000 0.00000 2.22541 D50 -0.90387 0.00000 0.00000 0.00000 0.00000 -0.90386 D51 -3.10682 0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 -0.00000 -0.00000 -0.02302 D54 3.05273 -0.00000 0.00000 -0.00000 -0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 -0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 -0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 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0.00002 0.06756 D82 -3.07373 0.00000 0.00000 0.00002 0.00002 -3.07371 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.052643D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197576 5.351219 7.723073 2 9 0 -0.351436 7.412397 1.488941 3 9 0 2.969389 10.153668 4.811160 4 8 0 2.744493 5.923782 5.048023 5 1 0 1.798206 5.735787 4.992918 6 7 0 5.145896 6.096522 1.610935 7 7 0 4.904100 8.155165 2.515778 8 7 0 4.750339 7.200301 3.458164 9 7 0 1.890976 7.721232 8.747830 10 7 0 -0.116452 9.160987 15.935334 11 6 0 5.139601 7.442887 1.429938 12 6 0 4.892682 5.982989 2.900742 13 6 0 4.428726 7.546253 4.818433 14 6 0 2.933026 7.315287 5.139482 15 6 0 2.023391 8.094938 4.132474 16 6 0 1.200375 7.391787 3.247517 17 6 0 0.433766 8.101284 2.335447 18 6 0 0.406895 9.497978 2.325285 19 6 0 1.252959 10.178783 3.177277 20 6 0 2.057620 9.486815 4.038905 21 6 0 2.582345 7.838042 6.474528 22 6 0 2.215811 7.116936 7.596725 23 6 0 1.756132 5.499256 9.344247 24 6 0 1.640003 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061431 6.429076 12.131483 27 6 0 0.705811 6.899093 13.385342 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753402 9.173303 12.535711 30 6 0 1.108291 8.692875 11.286395 31 6 0 0.182263 8.764375 14.884824 32 1 0 5.319728 7.913510 0.472843 33 1 0 4.804465 5.067710 3.467807 34 1 0 1.182467 6.309117 3.206029 35 1 0 -0.322581 9.997913 1.688757 36 1 0 2.599805 8.915537 6.602659 37 1 0 1.593517 4.616948 9.948375 38 1 0 1.182703 5.360140 11.993184 39 1 0 0.549810 6.207025 14.205496 40 1 0 0.632135 10.238552 12.699463 41 1 0 1.267570 9.378795 10.462033 42 1 0 4.684204 8.594211 4.960705 43 1 0 5.018553 6.927905 5.499766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043459 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785882 4.439576 4.574098 0.966353 0.000000 6 N 6.826881 5.653943 5.607054 4.196445 4.772313 7 N 6.504100 5.406178 3.606369 4.006899 4.651472 8 N 5.303316 5.472745 3.704694 2.860170 3.635294 9 N 2.600210 7.603634 4.751535 4.200939 4.248525 10 N 9.343997 14.553730 11.586849 11.713156 11.624731 11 C 7.254939 5.491439 4.846732 4.597256 5.174353 12 C 5.560360 5.615796 4.974265 3.037933 3.743539 13 C 4.270028 5.826953 2.988030 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950414 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018857 2.345450 3.633507 2.789473 2.479145 17 C 6.300825 1.344499 4.095220 4.176008 3.810436 18 C 7.038342 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631974 4.189151 2.863390 2.976874 23 C 1.686710 8.355105 6.609419 4.428839 4.357956 24 C 2.559288 8.494386 6.074200 4.894456 4.864183 25 C 3.990160 9.714691 7.077527 6.353435 6.299854 26 C 4.678320 10.780854 8.432082 7.298179 7.209896 27 C 6.056614 11.954314 9.446303 8.638191 8.542798 28 C 6.761471 12.167619 9.300132 9.129927 9.053251 29 C 6.313117 11.240666 8.095702 8.401743 8.354750 30 C 5.005044 9.988019 6.893930 7.018712 6.987718 31 C 8.185463 13.474508 10.544046 10.554461 10.470598 32 H 8.299337 5.783223 5.418800 5.614546 6.129818 33 H 4.998353 5.999732 5.571271 2.733756 3.436550 34 H 4.727758 2.553131 4.533223 2.445680 1.975047 35 H 8.022214 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092566 2.208852 3.374674 3.653031 37 H 2.419920 9.119178 7.677191 5.200578 5.084315 38 H 4.389065 10.812237 8.817688 7.140878 7.037306 39 H 6.743096 12.805309 10.473008 9.421049 9.308714 40 H 7.148502 11.603032 8.227714 9.034590 9.001414 41 H 4.958647 9.327609 5.952225 6.590138 6.592747 42 H 4.932646 6.229566 2.322683 3.301710 4.062094 43 H 3.922619 6.719987 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010584 6.935826 6.035552 0.000000 10 N 15.565078 14.363221 13.535498 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798541 14.321022 13 C 3.592228 2.428781 1.439948 4.680913 12.118229 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632354 12.042545 16 C 4.463547 3.851722 3.561359 5.553278 12.878074 17 C 5.171862 4.474294 4.550282 6.586847 13.652203 18 C 5.876932 4.697263 5.042642 6.827034 13.624275 19 C 5.854335 4.226516 4.602382 6.121901 12.871644 20 C 5.189082 3.492228 3.579964 5.031801 12.097842 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853707 1.340050 8.896628 23 C 8.464712 7.974431 6.819443 2.304577 7.768995 24 C 8.872234 8.023577 7.007087 1.339337 6.856052 25 C 10.294591 9.331481 8.370360 2.436388 5.385378 26 C 11.290500 10.497965 9.456706 3.715767 4.829081 27 C 12.609328 11.719675 10.723703 4.856651 3.506385 28 C 13.016546 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893299 10.112868 4.213149 3.509165 30 C 10.800826 9.571887 8.762049 2.828604 4.830296 31 C 14.420515 13.253686 12.404927 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588493 14.014619 34 H 4.277651 4.211282 3.686122 5.762604 13.109369 35 H 6.717972 5.603380 6.057388 7.740388 14.272627 36 H 6.272698 4.752951 4.177880 2.555496 9.723020 37 H 9.182672 8.872567 7.665643 3.341612 7.708175 38 H 11.137336 10.558513 9.431903 4.075381 5.628036 39 H 13.407430 12.625554 11.581718 5.820453 3.487425 40 H 12.668303 11.238222 10.563720 4.851493 3.491760 41 H 10.205718 8.824092 8.119711 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992081 43 H 3.978746 3.228537 2.077084 4.578321 11.842973 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769658 2.560709 1.565043 0.000000 16 C 4.338629 3.967126 3.593589 2.566605 1.398186 17 C 4.837180 4.968769 4.736347 3.837539 2.399219 18 C 5.236750 5.727877 5.118607 4.366369 2.801340 19 C 5.064021 5.561361 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523018 3.577738 2.567447 3.604795 23 C 8.823936 7.182666 5.640563 4.728964 5.828514 24 C 9.024812 7.610189 5.689054 4.789557 5.745719 25 C 10.388014 9.035294 7.007979 6.158270 7.019678 26 C 11.497058 10.004202 8.128189 7.292209 8.227066 27 C 12.762676 11.326782 9.363271 8.551486 9.422401 28 C 13.026411 11.765654 9.620934 8.834878 9.575754 29 C 12.065292 10.961038 8.701245 7.931405 8.566804 30 C 10.722111 9.590843 7.360337 6.558349 7.236956 31 C 14.399844 13.173549 10.993111 10.229284 10.929361 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483174 3.737011 3.829954 2.795546 2.180507 35 H 6.035774 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650099 7.900613 6.552522 5.674572 6.790134 38 H 11.470704 9.839938 8.172686 7.338901 8.365204 39 H 13.631156 12.112315 10.244826 9.439310 10.353812 40 H 12.455327 11.501174 9.152770 8.425728 8.940021 41 H 10.015943 9.046881 6.723194 5.946542 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670940 4.970330 4.256547 2.987649 22 C 4.474624 5.641425 6.060496 5.462006 4.277784 23 C 6.407858 7.592264 8.189996 7.757749 6.643657 24 C 6.517469 7.594288 7.959664 7.360602 6.286520 25 C 7.820773 8.806684 9.051017 8.393182 7.398454 26 C 8.937056 9.957538 10.296023 9.709520 8.708156 27 C 10.161833 11.118429 11.365228 10.735937 9.791812 28 C 10.402957 11.258905 11.334121 10.610907 9.747323 29 C 9.468058 10.261422 10.221461 9.425541 8.602033 30 C 8.144008 8.995801 9.024502 8.245401 7.352393 31 C 11.762120 12.569400 12.582951 11.841182 11.030542 32 H 4.994004 5.232320 5.484342 5.383682 5.082660 33 H 4.294103 5.439468 6.345963 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263318 8.452355 9.129295 8.769137 7.671560 38 H 8.978563 10.067108 10.544755 10.047113 9.003637 39 H 11.041023 12.020805 12.328430 11.742695 10.788423 40 H 9.887681 10.583955 10.403016 9.542590 8.809221 41 H 7.483446 8.268535 8.183009 7.328565 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216438 4.264430 2.793727 29 C 6.470386 5.546248 4.968856 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860509 10.016240 11.359708 33 H 4.653271 5.286626 6.634087 7.234619 8.680100 34 H 3.870446 4.582421 6.217932 6.558619 7.926475 35 H 6.000603 7.046101 9.119511 8.855529 9.882837 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209232 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950941 6.187928 5.914539 4.624443 3.405366 41 H 4.472444 3.771626 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112920 5.920508 7.114291 43 H 2.777341 3.505472 5.240655 5.412073 6.726016 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500421 13.749542 13.964537 12.959598 11.630843 33 H 9.535350 10.886250 11.441269 10.746808 9.377304 34 H 8.927080 10.207531 10.589842 9.768859 8.424970 35 H 11.122167 12.143738 12.059168 10.931337 9.791076 36 H 6.254356 7.325166 7.312272 6.219063 4.920526 37 H 2.886674 4.220066 5.268319 5.306644 4.317282 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320598 9.469718 9.576155 8.553787 7.267135 43 H 7.738690 8.987930 9.342322 8.528648 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859952 4.163398 0.000000 34 H 11.975932 5.211652 3.837771 0.000000 35 H 13.263207 6.136679 7.332020 4.263156 0.000000 36 H 8.629115 6.780611 5.430800 4.509919 5.818789 37 H 6.600100 10.702228 7.246457 6.963593 10.042286 38 H 4.577257 12.504116 9.267401 8.838249 11.399826 39 H 2.671444 14.637280 11.605950 11.018119 13.107274 40 H 2.674208 13.299232 11.374067 10.289247 11.054638 41 H 4.595268 10.878923 8.945070 7.879071 8.937688 42 H 10.898834 4.583464 3.831372 4.534612 6.143608 43 H 10.716420 5.131479 2.763153 4.512170 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541644 6.332075 4.959925 4.304430 0.000000 41 H 4.109042 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088570 8.495616 10.404712 8.888841 43 H 3.319246 6.071369 7.702994 9.812190 9.057410 41 42 43 41 H 0.000000 42 H 6.523310 0.000000 43 H 6.685868 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277299691 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2125. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3216 1003. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2125. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3201 1142. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 4 cycles NFock= 4 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 0.000000868 0.000000161 0.000000226 2 9 -0.000001293 -0.000001462 0.000000615 3 9 -0.000001307 -0.000000034 -0.000000536 4 8 0.000000028 -0.000000025 0.000000060 5 1 0.000000095 -0.000000369 0.000000319 6 7 -0.000000881 0.000000217 -0.000000566 7 7 -0.000001254 0.000000252 -0.000000714 8 7 -0.000000723 0.000000345 -0.000000651 9 7 0.000000423 0.000000183 -0.000000088 10 7 0.000001734 0.000000441 0.000000342 11 6 -0.000001280 0.000000239 -0.000000691 12 6 -0.000000463 0.000000353 -0.000000404 13 6 -0.000000523 0.000000435 -0.000000542 14 6 -0.000000368 0.000000070 -0.000000078 15 6 -0.000000872 -0.000000401 -0.000000067 16 6 -0.000000781 -0.000000721 0.000000323 17 6 -0.000001247 -0.000001099 0.000000387 18 6 -0.000001701 -0.000001110 0.000000186 19 6 -0.000001712 -0.000000731 -0.000000112 20 6 -0.000001260 -0.000000461 -0.000000188 21 6 -0.000000182 0.000000047 -0.000000151 22 6 0.000000350 0.000000121 0.000000043 23 6 0.000001263 0.000000109 0.000000339 24 6 0.000000904 0.000000238 0.000000278 25 6 0.000001093 0.000000295 0.000000271 26 6 0.000001614 0.000000304 0.000000462 27 6 0.000001777 0.000000449 0.000000471 28 6 0.000001426 0.000000349 0.000000315 29 6 0.000000893 0.000000242 0.000000201 30 6 0.000000744 0.000000257 0.000000118 31 6 0.000001614 0.000000390 0.000000301 32 1 -0.000001677 0.000000145 -0.000000824 33 1 -0.000000075 0.000000364 -0.000000333 34 1 -0.000000527 -0.000000756 0.000000398 35 1 -0.000002019 -0.000001414 0.000000310 36 1 -0.000000479 0.000000052 -0.000000274 37 1 0.000001633 0.000000158 0.000000553 38 1 0.000001916 0.000000316 0.000000508 39 1 0.000002201 0.000000430 0.000000555 40 1 0.000000623 0.000000258 0.000000035 41 1 0.000000337 0.000000174 -0.000000016 42 1 -0.000000773 0.000000500 -0.000000756 43 1 -0.000000141 0.000000691 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002201 RMS 0.000000773 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 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= -4.55D-12 DEPred=-1.05D-12 R= 4.32D+00 Trust test= 4.32D+00 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-6.95450528D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 -0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 -0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 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0.00000 0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00001 -0.00001 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00001 -0.00001 -1.95969 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22540 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 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0.05687 D81 0.06756 -0.00000 0.00000 -0.00003 -0.00003 0.06753 D82 -3.07371 -0.00000 0.00000 -0.00003 -0.00003 -3.07375 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.132692D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197591 5.351219 7.723075 2 9 0 -0.351450 7.412382 1.488963 3 9 0 2.969387 10.153668 4.811158 4 8 0 2.744510 5.923782 5.048025 5 1 0 1.798224 5.735782 4.992921 6 7 0 5.145897 6.096529 1.610927 7 7 0 4.904093 8.155172 2.515768 8 7 0 4.750343 7.200309 3.458157 9 7 0 1.890984 7.721232 8.747829 10 7 0 -0.116468 9.160992 15.935325 11 6 0 5.139593 7.442894 1.429929 12 6 0 4.892690 5.982996 2.900736 13 6 0 4.428734 7.546261 4.818427 14 6 0 2.933037 7.315287 5.139483 15 6 0 2.023392 8.094934 4.132479 16 6 0 1.200374 7.391779 3.247529 17 6 0 0.433755 8.101272 2.335463 18 6 0 0.406878 9.497966 2.325302 19 6 0 1.252945 10.178776 3.177287 20 6 0 2.057615 9.486811 4.038910 21 6 0 2.582357 7.838042 6.474529 22 6 0 2.215823 7.116935 7.596726 23 6 0 1.756142 5.499255 9.344247 24 6 0 1.640009 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067665 26 6 0 1.061391 6.429075 12.131471 27 6 0 0.705766 6.899093 13.385329 28 6 0 0.549581 8.275700 13.592399 29 6 0 0.753435 9.173307 12.535715 30 6 0 1.108328 8.692878 11.286401 31 6 0 0.182251 8.764379 14.884817 32 1 0 5.319712 7.913515 0.472832 33 1 0 4.804481 5.067718 3.467804 34 1 0 1.182469 6.309109 3.206042 35 1 0 -0.322605 9.997898 1.688779 36 1 0 2.599816 8.915536 6.602660 37 1 0 1.593529 4.616946 9.948375 38 1 0 1.182631 5.360136 11.993166 39 1 0 0.549733 6.207023 14.205475 40 1 0 0.632196 10.238558 12.699473 41 1 0 1.267638 9.378800 10.462046 42 1 0 4.684208 8.594220 4.960696 43 1 0 5.018567 6.927916 5.499758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043447 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785879 4.439572 4.574098 0.966353 0.000000 6 N 6.826884 5.653951 5.607053 4.196444 4.772309 7 N 6.504103 5.406182 3.606367 4.006897 4.651468 8 N 5.303320 5.472749 3.704692 2.860169 3.635291 9 N 2.600210 7.603620 4.751535 4.200939 4.248524 10 N 9.343998 14.553702 11.586846 11.713156 11.624729 11 C 7.254941 5.491445 4.846731 4.597254 5.174349 12 C 5.560364 5.615804 4.974264 3.037932 3.743537 13 C 4.270034 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522244 3.618553 2.365142 2.464171 2.521241 16 C 5.018848 2.345450 3.633507 2.789473 2.479142 17 C 6.300815 1.344499 4.095220 4.176008 3.810433 18 C 7.038332 2.371536 3.629859 5.064834 4.817267 19 C 6.697898 3.616276 2.369882 4.881537 4.830532 20 C 5.540378 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800368 2.877276 2.392822 2.688777 22 C 1.770325 6.631964 4.189152 2.863390 2.976873 23 C 1.686710 8.355087 6.609419 4.428840 4.357953 24 C 2.559289 8.494367 6.074201 4.894456 4.864182 25 C 3.990160 9.714670 7.077527 6.353436 6.299852 26 C 4.678321 10.780816 8.432084 7.298180 7.209888 27 C 6.056615 11.954275 9.446304 8.638192 8.542791 28 C 6.761472 12.167594 9.300130 9.129927 9.053249 29 C 6.313117 11.240656 8.095698 8.401743 8.354753 30 C 5.005045 9.988013 6.893926 7.018712 6.987722 31 C 8.185463 13.474481 10.544044 10.554461 10.470596 32 H 8.299339 5.783229 5.418799 5.614543 6.129812 33 H 4.998358 5.999740 5.571271 2.733757 3.436550 34 H 4.727749 2.553131 4.533223 2.445680 1.975043 35 H 8.022202 2.593386 4.539904 6.106566 5.794903 36 H 3.757855 6.092564 2.208854 3.374674 3.653033 37 H 2.419919 9.119159 7.677192 5.200578 5.084312 38 H 4.389066 10.812188 8.817692 7.140879 7.037294 39 H 6.743097 12.805261 10.473009 9.421049 9.308703 40 H 7.148502 11.603032 8.227708 9.034590 9.001420 41 H 4.958648 9.327618 5.952219 6.590139 6.592756 42 H 4.932652 6.229568 2.322681 3.301710 4.062094 43 H 3.922629 6.719990 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010586 6.935829 6.035556 0.000000 10 N 15.565082 14.363225 13.535504 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523678 12 C 1.319322 2.206055 1.346414 6.798544 14.321028 13 C 3.592228 2.428781 1.439948 4.680918 12.118236 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483513 3.303910 2.948106 4.632347 12.042535 16 C 4.463552 3.851725 3.561363 5.553268 12.878057 17 C 5.171869 4.474298 4.550286 6.586834 13.652180 18 C 5.876939 4.697267 5.042646 6.827021 13.624250 19 C 5.854340 4.226519 4.602385 6.121891 12.871624 20 C 5.189084 3.492228 3.579965 5.031795 12.097831 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853710 1.340050 8.896628 23 C 8.464716 7.974435 6.819449 2.304578 7.768996 24 C 8.872237 8.023581 7.007092 1.339337 6.856053 25 C 10.294595 9.331485 8.370366 2.436388 5.385378 26 C 11.290510 10.497977 9.456720 3.715768 4.829081 27 C 12.609338 11.719686 10.723716 4.856651 3.506385 28 C 13.016550 11.902439 11.022964 5.057337 2.591653 29 C 12.170097 10.893296 10.112866 4.213148 3.509164 30 C 10.800823 9.571884 8.762045 2.828602 4.830296 31 C 14.420519 13.253690 12.404933 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437669 33 H 2.150118 3.232440 2.133300 6.588496 14.014626 34 H 4.277656 4.211284 3.686126 5.762594 13.109353 35 H 6.717980 5.603385 6.057393 7.740373 14.272595 36 H 6.272697 4.752950 4.177879 2.555495 9.723018 37 H 9.182675 8.872572 7.665649 3.341613 7.708178 38 H 11.137353 10.558531 9.431924 4.075383 5.628036 39 H 13.407444 12.625569 11.581735 5.820453 3.487425 40 H 12.668297 11.238213 10.563712 4.851491 3.491760 41 H 10.205709 8.824081 8.119700 2.464677 5.649777 42 H 4.203875 2.493749 2.050607 4.786082 11.992089 43 H 3.978746 3.228538 2.077084 4.578329 11.842985 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338632 3.967132 3.593591 2.566605 1.398186 17 C 4.837186 4.968775 4.736349 3.837539 2.399219 18 C 5.236755 5.727883 5.118608 4.366369 2.801340 19 C 5.064025 5.561366 4.439494 3.856486 2.418341 20 C 4.525811 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523020 3.577742 2.567447 3.604791 23 C 8.823940 7.182672 5.640570 4.728964 5.828507 24 C 9.024815 7.610194 5.689060 4.789557 5.745712 25 C 10.388017 9.035299 7.007986 6.158270 7.019670 26 C 11.497068 10.004215 8.128205 7.292211 8.227054 27 C 12.762686 11.326794 9.363286 8.551488 9.422389 28 C 13.026414 11.765659 9.620940 8.834877 9.575744 29 C 12.065289 10.961037 8.701243 7.931403 8.566799 30 C 10.722108 9.590841 7.360333 6.558347 7.236952 31 C 14.399847 13.173554 10.993118 10.229283 10.929352 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483177 3.737018 3.829957 2.795546 2.180507 35 H 6.035782 6.692352 6.195195 5.450042 3.885440 36 H 5.947798 5.249886 2.898852 2.193792 2.665979 37 H 9.650103 7.900618 6.552529 5.674573 6.790127 38 H 11.470720 9.839958 8.172711 7.338904 8.365190 39 H 13.631169 12.112332 10.244846 9.439312 10.353798 40 H 12.455320 11.501167 9.152761 8.425724 8.940018 41 H 10.015933 9.046872 6.723181 5.946538 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538723 4.670936 4.970326 4.256545 2.987647 22 C 4.474616 5.641416 6.060487 5.462000 4.277780 23 C 6.407847 7.592250 8.189982 7.757739 6.643651 24 C 6.517457 7.594272 7.959648 7.360590 6.286513 25 C 7.820760 8.806666 9.050998 8.393168 7.398446 26 C 8.937033 9.957507 10.295992 9.709499 8.708144 27 C 10.161810 11.118398 11.365196 10.735914 9.791800 28 C 10.402941 11.258883 11.334098 10.610889 9.747313 29 C 9.468051 10.261413 10.221450 9.425531 8.602027 30 C 8.144003 8.995795 9.024494 8.245394 7.352387 31 C 11.762104 12.569378 12.582926 11.841164 11.030531 32 H 4.994007 5.232325 5.484348 5.383686 5.082661 33 H 4.294109 5.439476 6.345969 6.230628 5.234484 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941723 4.854258 4.841900 3.891403 2.682006 37 H 7.263306 8.452339 9.129280 8.769126 7.671554 38 H 8.978533 10.067069 10.544716 10.047087 9.003624 39 H 11.040995 12.020766 12.328391 11.742668 10.788409 40 H 9.887680 10.583953 10.403012 9.542584 8.809217 41 H 7.483451 8.268542 8.183014 7.328566 6.472435 42 H 4.064223 5.020079 5.104666 4.179107 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729671 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470383 5.546247 4.968858 3.756113 2.421038 30 C 5.104666 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620883 5.694123 4.223440 32 H 6.596906 7.811436 9.860512 10.016242 11.359711 33 H 4.653271 5.286629 6.634093 7.234624 8.680106 34 H 3.870443 4.582414 6.217920 6.558608 7.926462 35 H 6.000598 7.046091 9.119493 8.855509 9.882813 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209236 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652971 3.404579 40 H 6.950937 6.187926 5.914541 4.624443 3.405366 41 H 4.472439 3.771624 4.066815 2.666870 2.148453 42 H 2.698383 3.901787 6.112929 5.920516 7.114299 43 H 2.777342 3.505478 5.240667 5.412084 6.726028 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500430 13.749550 13.964540 12.959595 11.630840 33 H 9.535364 10.886263 11.441275 10.746807 9.377302 34 H 8.927057 10.207508 10.589828 9.768854 8.424966 35 H 11.122129 12.143699 12.059139 10.931323 9.791066 36 H 6.254358 7.325167 7.312271 6.219060 4.920522 37 H 2.886674 4.220067 5.268322 5.306647 4.317285 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320617 9.469736 9.576163 8.553784 7.267130 43 H 7.738715 8.987954 9.342334 8.528647 7.203492 31 32 33 34 35 31 C 0.000000 32 H 15.323929 0.000000 33 H 12.859958 4.163398 0.000000 34 H 11.975917 5.211654 3.837779 0.000000 35 H 13.263177 6.136687 7.332027 4.263156 0.000000 36 H 8.629113 6.780610 5.430800 4.509917 5.818787 37 H 6.600103 10.702230 7.246463 6.963580 10.042267 38 H 4.577257 12.504131 9.267422 8.838219 11.399779 39 H 2.671444 14.637292 11.605968 11.018090 13.107226 40 H 2.674208 13.299225 11.374061 10.289247 11.054634 41 H 4.595268 10.878914 8.945061 7.879077 8.937693 42 H 10.898842 4.583465 3.831372 4.534614 6.143609 43 H 10.716431 5.131479 2.763152 4.512173 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611115 2.214122 0.000000 39 H 8.327165 4.662698 2.451956 0.000000 40 H 6.541639 6.332079 4.959925 4.304430 0.000000 41 H 4.109035 4.800553 4.301304 4.958711 2.479728 42 H 2.672822 7.088578 8.495644 10.404736 8.888830 43 H 3.319245 6.071381 7.703031 9.812221 9.057400 41 42 43 41 H 0.000000 42 H 6.523294 0.000000 43 H 6.685851 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168468 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5279503389 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.22D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2420 2263. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2439 2005. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000919 0.000000050 0.000000280 2 9 -0.000001261 -0.000001436 0.000000664 3 9 -0.000001282 -0.000000010 -0.000000512 4 8 0.000000032 -0.000000139 0.000000081 5 1 0.000000128 -0.000000334 0.000000329 6 7 -0.000000778 0.000000240 -0.000000494 7 7 -0.000001253 0.000000291 -0.000000774 8 7 -0.000000721 0.000000370 -0.000000519 9 7 0.000000409 0.000000127 0.000000162 10 7 0.000001730 0.000000460 0.000000398 11 6 -0.000001332 0.000000219 -0.000000736 12 6 -0.000000557 0.000000274 -0.000000546 13 6 -0.000000452 0.000000415 -0.000000559 14 6 -0.000000327 -0.000000000 -0.000000191 15 6 -0.000000822 -0.000000322 -0.000000035 16 6 -0.000000881 -0.000000801 0.000000222 17 6 -0.000001315 -0.000001128 0.000000315 18 6 -0.000001698 -0.000001050 0.000000208 19 6 -0.000001653 -0.000000840 -0.000000067 20 6 -0.000001333 -0.000000322 -0.000000264 21 6 -0.000000182 0.000000082 -0.000000118 22 6 0.000000264 0.000000113 0.000000030 23 6 0.000001174 0.000000234 0.000000413 24 6 0.000000938 0.000000173 0.000000177 25 6 0.000001103 0.000000209 0.000000253 26 6 0.000001642 0.000000319 0.000000400 27 6 0.000001811 0.000000312 0.000000425 28 6 0.000001425 0.000000383 0.000000330 29 6 0.000000902 0.000000308 0.000000098 30 6 0.000000723 0.000000247 0.000000134 31 6 0.000001597 0.000000391 0.000000303 32 1 -0.000001674 0.000000144 -0.000000800 33 1 -0.000000079 0.000000377 -0.000000330 34 1 -0.000000508 -0.000000774 0.000000403 35 1 -0.000002000 -0.000001422 0.000000296 36 1 -0.000000473 0.000000122 -0.000000279 37 1 0.000001659 0.000000250 0.000000491 38 1 0.000001933 0.000000372 0.000000530 39 1 0.000002214 0.000000429 0.000000576 40 1 0.000000609 0.000000267 0.000000040 41 1 0.000000321 0.000000173 -0.000000001 42 1 -0.000000795 0.000000529 -0.000000730 43 1 -0.000000157 0.000000695 -0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002214 RMS 0.000000774 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 0.000000023 Search for a local minimum. Step number 160 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 1.32D-11 DEPred=-4.13D-12 R=-3.19D+00 Trust test=-3.19D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-6.71780989D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 -0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 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0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 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0.06756 D82 -3.07375 0.00000 0.00000 0.00003 0.00003 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.556047D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197577 5.351219 7.723074 2 9 0 -0.351437 7.412395 1.488942 3 9 0 2.969389 10.153667 4.811160 4 8 0 2.744494 5.923782 5.048024 5 1 0 1.798207 5.735786 4.992918 6 7 0 5.145897 6.096524 1.610934 7 7 0 4.904099 8.155167 2.515778 8 7 0 4.750339 7.200302 3.458163 9 7 0 1.890976 7.721232 8.747830 10 7 0 -0.116452 9.160988 15.935334 11 6 0 5.139601 7.442889 1.429938 12 6 0 4.892682 5.982990 2.900741 13 6 0 4.428726 7.546254 4.818433 14 6 0 2.933027 7.315287 5.139482 15 6 0 2.023390 8.094938 4.132474 16 6 0 1.200375 7.391786 3.247518 17 6 0 0.433765 8.101282 2.335447 18 6 0 0.406895 9.497976 2.325285 19 6 0 1.252958 10.178782 3.177277 20 6 0 2.057620 9.486814 4.038905 21 6 0 2.582345 7.838042 6.474528 22 6 0 2.215811 7.116936 7.596725 23 6 0 1.756132 5.499255 9.344247 24 6 0 1.640003 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061427 6.429076 12.131482 27 6 0 0.705807 6.899093 13.385342 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753406 9.173303 12.535711 30 6 0 1.108295 8.692876 11.286396 31 6 0 0.182262 8.764375 14.884824 32 1 0 5.319728 7.913512 0.472843 33 1 0 4.804466 5.067711 3.467806 34 1 0 1.182467 6.309116 3.206030 35 1 0 -0.322581 9.997911 1.688757 36 1 0 2.599805 8.915536 6.602659 37 1 0 1.593518 4.616948 9.948376 38 1 0 1.182697 5.360139 11.993183 39 1 0 0.549803 6.207025 14.205494 40 1 0 0.632141 10.238553 12.699464 41 1 0 1.267577 9.378796 10.462035 42 1 0 4.684204 8.594211 4.960705 43 1 0 5.018553 6.927905 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043459 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653944 5.607053 4.196446 4.772313 7 N 6.504100 5.406178 3.606368 4.006899 4.651472 8 N 5.303316 5.472745 3.704693 2.860170 3.635294 9 N 2.600210 7.603634 4.751535 4.200939 4.248524 10 N 9.343997 14.553729 11.586849 11.713157 11.624731 11 C 7.254939 5.491439 4.846731 4.597256 5.174354 12 C 5.560361 5.615796 4.974264 3.037933 3.743540 13 C 4.270028 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018857 2.345450 3.633507 2.789473 2.479145 17 C 6.300825 1.344499 4.095220 4.176009 3.810437 18 C 7.038342 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631974 4.189152 2.863390 2.976874 23 C 1.686710 8.355104 6.609419 4.428839 4.357956 24 C 2.559289 8.494385 6.074201 4.894456 4.864183 25 C 3.990160 9.714691 7.077528 6.353435 6.299854 26 C 4.678320 10.780852 8.432083 7.298179 7.209895 27 C 6.056614 11.954312 9.446304 8.638191 8.542798 28 C 6.761471 12.167618 9.300132 9.129927 9.053251 29 C 6.313117 11.240667 8.095702 8.401743 8.354751 30 C 5.005045 9.988020 6.893930 7.018712 6.987719 31 C 8.185463 13.474507 10.544047 10.554461 10.470598 32 H 8.299338 5.783224 5.418798 5.614546 6.129818 33 H 4.998354 5.999732 5.571271 2.733757 3.436551 34 H 4.727758 2.553131 4.533223 2.445680 1.975047 35 H 8.022214 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119177 7.677192 5.200578 5.084315 38 H 4.389065 10.812234 8.817689 7.140878 7.037305 39 H 6.743096 12.805306 10.473008 9.421049 9.308713 40 H 7.148502 11.603034 8.227714 9.034590 9.001414 41 H 4.958647 9.327611 5.952225 6.590138 6.592748 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922620 6.719988 3.883142 2.526594 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935826 6.035553 0.000000 10 N 15.565079 14.363220 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680913 12.118229 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483510 3.303910 2.948104 4.632353 12.042545 16 C 4.463547 3.851723 3.561360 5.553278 12.878074 17 C 5.171862 4.474294 4.550282 6.586847 13.652202 18 C 5.876931 4.697263 5.042641 6.827034 13.624275 19 C 5.854334 4.226515 4.602381 6.121901 12.871643 20 C 5.189081 3.492227 3.579963 5.031801 12.097841 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841305 4.853707 1.340050 8.896628 23 C 8.464713 7.974432 6.819444 2.304578 7.768995 24 C 8.872234 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331481 8.370361 2.436388 5.385378 26 C 11.290501 10.497966 9.456708 3.715767 4.829081 27 C 12.609330 11.719676 10.723704 4.856651 3.506385 28 C 13.016546 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893298 10.112867 4.213149 3.509164 30 C 10.800826 9.571886 8.762048 2.828604 4.830296 31 C 14.420515 13.253686 12.404927 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588493 14.014621 34 H 4.277652 4.211283 3.686122 5.762603 13.109368 35 H 6.717971 5.603380 6.057387 7.740388 14.272627 36 H 6.272698 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872568 7.665644 3.341613 7.708175 38 H 11.137339 10.558514 9.431905 4.075382 5.628036 39 H 13.407432 12.625555 11.581719 5.820453 3.487425 40 H 12.668302 11.238220 10.563719 4.851493 3.491760 41 H 10.205717 8.824090 8.119709 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992081 43 H 3.978746 3.228537 2.077084 4.578322 11.842974 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769658 2.560710 1.565043 0.000000 16 C 4.338629 3.967126 3.593589 2.566605 1.398186 17 C 4.837180 4.968768 4.736348 3.837540 2.399219 18 C 5.236749 5.727876 5.118607 4.366369 2.801340 19 C 5.064019 5.561360 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577738 2.567447 3.604795 23 C 8.823937 7.182668 5.640563 4.728964 5.828514 24 C 9.024812 7.610190 5.689054 4.789557 5.745719 25 C 10.388014 9.035295 7.007979 6.158270 7.019678 26 C 11.497059 10.004203 8.128190 7.292209 8.227065 27 C 12.762677 11.326783 9.363272 8.551487 9.422401 28 C 13.026411 11.765655 9.620934 8.834877 9.575753 29 C 12.065291 10.961038 8.701244 7.931405 8.566804 30 C 10.722111 9.590843 7.360336 6.558349 7.236956 31 C 14.399843 13.173549 10.993111 10.229284 10.929361 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483175 3.737012 3.829955 2.795546 2.180507 35 H 6.035773 6.692344 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665981 37 H 9.650100 7.900615 6.552522 5.674573 6.790134 38 H 11.470705 9.839941 8.172688 7.338901 8.365204 39 H 13.631157 12.112317 10.244828 9.439310 10.353812 40 H 12.455326 11.501173 9.152769 8.425727 8.940021 41 H 10.015941 9.046880 6.723192 5.946542 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670940 4.970330 4.256547 2.987649 22 C 4.474624 5.641425 6.060496 5.462006 4.277784 23 C 6.407858 7.592264 8.189996 7.757749 6.643657 24 C 6.517469 7.594288 7.959664 7.360602 6.286520 25 C 7.820773 8.806684 9.051017 8.393182 7.398454 26 C 8.937054 9.957537 10.296022 9.709520 8.708155 27 C 10.161831 11.118428 11.365227 10.735936 9.791812 28 C 10.402956 11.258904 11.334121 10.610907 9.747323 29 C 9.468058 10.261423 10.221462 9.425542 8.602034 30 C 8.144008 8.995802 9.024503 8.245402 7.352393 31 C 11.762119 12.569400 12.582950 11.841182 11.030541 32 H 4.994005 5.232321 5.484341 5.383681 5.082659 33 H 4.294103 5.439468 6.345962 6.230622 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263318 8.452354 9.129295 8.769137 7.671560 38 H 8.978561 10.067106 10.544753 10.047112 9.003637 39 H 11.041021 12.020803 12.328429 11.742694 10.788423 40 H 9.887682 10.583956 10.403018 9.542591 8.809221 41 H 7.483447 8.268537 8.183011 7.328567 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968856 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860510 10.016240 11.359708 33 H 4.653271 5.286627 6.634088 7.234620 8.680101 34 H 3.870446 4.582420 6.217931 6.558619 7.926474 35 H 6.000603 7.046101 9.119511 8.855528 9.882837 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950941 6.187927 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698381 3.901783 6.112921 5.920508 7.114291 43 H 2.777341 3.505472 5.240656 5.412074 6.726017 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500421 13.749543 13.964537 12.959597 11.630842 33 H 9.535352 10.886252 11.441270 10.746808 9.377305 34 H 8.927079 10.207529 10.589842 9.768859 8.424970 35 H 11.122166 12.143737 12.059167 10.931338 9.791077 36 H 6.254356 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268319 5.306644 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320599 9.469719 9.576154 8.553785 7.267133 43 H 7.738691 8.987932 9.342323 8.528648 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975931 5.211653 3.837771 0.000000 35 H 13.263207 6.136678 7.332019 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818790 37 H 6.600100 10.702228 7.246458 6.963592 10.042286 38 H 4.577257 12.504118 9.267404 8.838247 11.399824 39 H 2.671444 14.637281 11.605953 11.018117 13.107272 40 H 2.674208 13.299231 11.374067 10.289248 11.054640 41 H 4.595268 10.878921 8.945070 7.879072 8.937690 42 H 10.898833 4.583464 3.831372 4.534612 6.143608 43 H 10.716420 5.131479 2.763153 4.512170 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541644 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088570 8.495618 10.404713 8.888839 43 H 3.319246 6.071369 7.702996 9.812192 9.057409 41 42 43 41 H 0.000000 42 H 6.523308 0.000000 43 H 6.685866 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277362869 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.77D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2531 783. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1940 1814. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000838 0.000000145 0.000000281 2 9 -0.000001273 -0.000001449 0.000000632 3 9 -0.000001294 -0.000000024 -0.000000520 4 8 0.000000079 0.000000005 0.000000054 5 1 0.000000051 -0.000000366 0.000000318 6 7 -0.000000915 0.000000245 -0.000000571 7 7 -0.000001240 0.000000288 -0.000000735 8 7 -0.000000748 0.000000334 -0.000000629 9 7 0.000000390 0.000000170 0.000000016 10 7 0.000001732 0.000000440 0.000000340 11 6 -0.000001265 0.000000193 -0.000000680 12 6 -0.000000422 0.000000346 -0.000000427 13 6 -0.000000543 0.000000437 -0.000000553 14 6 -0.000000358 -0.000000007 -0.000000156 15 6 -0.000000836 -0.000000451 -0.000000011 16 6 -0.000000822 -0.000000745 0.000000269 17 6 -0.000001251 -0.000001067 0.000000382 18 6 -0.000001688 -0.000001125 0.000000200 19 6 -0.000001757 -0.000000760 -0.000000152 20 6 -0.000001250 -0.000000386 -0.000000186 21 6 -0.000000169 0.000000066 -0.000000171 22 6 0.000000345 0.000000066 0.000000099 23 6 0.000001279 0.000000171 0.000000336 24 6 0.000000905 0.000000189 0.000000241 25 6 0.000001103 0.000000279 0.000000244 26 6 0.000001626 0.000000333 0.000000409 27 6 0.000001785 0.000000415 0.000000457 28 6 0.000001430 0.000000331 0.000000302 29 6 0.000000896 0.000000269 0.000000178 30 6 0.000000754 0.000000203 0.000000101 31 6 0.000001602 0.000000414 0.000000358 32 1 -0.000001679 0.000000147 -0.000000820 33 1 -0.000000079 0.000000357 -0.000000322 34 1 -0.000000527 -0.000000761 0.000000405 35 1 -0.000002014 -0.000001417 0.000000316 36 1 -0.000000484 0.000000105 -0.000000270 37 1 0.000001642 0.000000199 0.000000514 38 1 0.000001915 0.000000331 0.000000520 39 1 0.000002204 0.000000432 0.000000568 40 1 0.000000615 0.000000269 0.000000043 41 1 0.000000328 0.000000179 -0.000000009 42 1 -0.000000771 0.000000525 -0.000000754 43 1 -0.000000134 0.000000675 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000015 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= 2.00D-11 DEPred=-3.56D-12 R=-5.63D+00 Trust test=-5.63D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.23806783D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 -0.00000 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D81 0.06756 -0.00000 0.00000 -0.00002 -0.00002 0.06754 D82 -3.07372 -0.00000 0.00000 -0.00002 -0.00002 -3.07374 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.590633D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197586 5.351219 7.723074 2 9 0 -0.351446 7.412387 1.488956 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744505 5.923782 5.048024 5 1 0 1.798219 5.735784 4.992920 6 7 0 5.145897 6.096526 1.610930 7 7 0 4.904095 8.155170 2.515771 8 7 0 4.750342 7.200306 3.458159 9 7 0 1.890981 7.721232 8.747829 10 7 0 -0.116463 9.160990 15.935328 11 6 0 5.139595 7.442891 1.429932 12 6 0 4.892688 5.982994 2.900738 13 6 0 4.428731 7.546259 4.818429 14 6 0 2.933034 7.315287 5.139483 15 6 0 2.023392 8.094936 4.132478 16 6 0 1.200374 7.391782 3.247525 17 6 0 0.433758 8.101276 2.335458 18 6 0 0.406883 9.497970 2.325297 19 6 0 1.252949 10.178778 3.177284 20 6 0 2.057617 9.486813 4.038908 21 6 0 2.582353 7.838042 6.474529 22 6 0 2.215819 7.116936 7.596726 23 6 0 1.756139 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061403 6.429075 12.131475 27 6 0 0.705780 6.899093 13.385333 28 6 0 0.549583 8.275699 13.592401 29 6 0 0.753425 9.173306 12.535714 30 6 0 1.108316 8.692877 11.286399 31 6 0 0.182254 8.764377 14.884819 32 1 0 5.319717 7.913513 0.472835 33 1 0 4.804476 5.067715 3.467805 34 1 0 1.182468 6.309111 3.206038 35 1 0 -0.322598 9.997903 1.688772 36 1 0 2.599812 8.915537 6.602660 37 1 0 1.593525 4.616947 9.948375 38 1 0 1.182654 5.360137 11.993172 39 1 0 0.549757 6.207024 14.205482 40 1 0 0.632177 10.238556 12.699470 41 1 0 1.267617 9.378798 10.462042 42 1 0 4.684207 8.594217 4.960699 43 1 0 5.018563 6.927913 5.499760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043451 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826883 5.653949 5.607054 4.196444 4.772310 7 N 6.504102 5.406180 3.606368 4.006898 4.651469 8 N 5.303318 5.472748 3.704693 2.860169 3.635292 9 N 2.600210 7.603624 4.751535 4.200939 4.248524 10 N 9.343998 14.553710 11.586847 11.713157 11.624730 11 C 7.254940 5.491443 4.846732 4.597254 5.174350 12 C 5.560363 5.615801 4.974265 3.037932 3.743538 13 C 4.270032 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018851 2.345450 3.633507 2.789473 2.479143 17 C 6.300818 1.344499 4.095220 4.176008 3.810434 18 C 7.038335 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631967 4.189152 2.863390 2.976873 23 C 1.686710 8.355093 6.609419 4.428840 4.357954 24 C 2.559289 8.494373 6.074201 4.894456 4.864182 25 C 3.990160 9.714677 7.077527 6.353436 6.299853 26 C 4.678321 10.780828 8.432083 7.298180 7.209890 27 C 6.056615 11.954287 9.446304 8.638192 8.542793 28 C 6.761471 12.167602 9.300131 9.129927 9.053250 29 C 6.313117 11.240659 8.095700 8.401743 8.354752 30 C 5.005045 9.988015 6.893927 7.018712 6.987721 31 C 8.185463 13.474489 10.544045 10.554461 10.470597 32 H 8.299338 5.783227 5.418800 5.614544 6.129814 33 H 4.998356 5.999738 5.571271 2.733757 3.436550 34 H 4.727752 2.553131 4.533223 2.445680 1.975044 35 H 8.022206 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119165 7.677192 5.200578 5.084313 38 H 4.389066 10.812203 8.817691 7.140879 7.037298 39 H 6.743096 12.805276 10.473009 9.421049 9.308707 40 H 7.148502 11.603032 8.227710 9.034590 9.001418 41 H 4.958647 9.327615 5.952221 6.590138 6.592753 42 H 4.932650 6.229568 2.322682 3.301710 4.062094 43 H 3.922626 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935828 6.035555 0.000000 10 N 15.565081 14.363224 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321026 13 C 3.592228 2.428781 1.439948 4.680916 12.118234 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483512 3.303910 2.948105 4.632349 12.042538 16 C 4.463550 3.851724 3.561362 5.553271 12.878063 17 C 5.171867 4.474297 4.550285 6.586839 13.652187 18 C 5.876937 4.697266 5.042645 6.827025 13.624258 19 C 5.854339 4.226518 4.602384 6.121895 12.871630 20 C 5.189084 3.492228 3.579965 5.031797 12.097834 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841306 4.853709 1.340050 8.896628 23 C 8.464714 7.974434 6.819447 2.304577 7.768996 24 C 8.872236 8.023580 7.007090 1.339337 6.856053 25 C 10.294593 9.331484 8.370364 2.436388 5.385378 26 C 11.290507 10.497974 9.456716 3.715767 4.829081 27 C 12.609335 11.719683 10.723712 4.856651 3.506385 28 C 13.016549 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893297 10.112867 4.213148 3.509164 30 C 10.800824 9.571885 8.762046 2.828603 4.830296 31 C 14.420517 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588495 14.014624 34 H 4.277655 4.211284 3.686125 5.762597 13.109358 35 H 6.717978 5.603384 6.057391 7.740378 14.272605 36 H 6.272697 4.752951 4.177880 2.555496 9.723019 37 H 9.182674 8.872570 7.665647 3.341613 7.708177 38 H 11.137348 10.558526 9.431917 4.075383 5.628036 39 H 13.407440 12.625564 11.581730 5.820453 3.487425 40 H 12.668299 11.238216 10.563715 4.851492 3.491760 41 H 10.205712 8.824085 8.119703 2.464677 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992087 43 H 3.978746 3.228538 2.077084 4.578326 11.842981 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968773 4.736349 3.837539 2.399219 18 C 5.236754 5.727882 5.118608 4.366369 2.801340 19 C 5.064024 5.561365 4.439494 3.856486 2.418341 20 C 4.525811 4.648634 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523020 3.577741 2.567447 3.604792 23 C 8.823938 7.182670 5.640568 4.728964 5.828510 24 C 9.024814 7.610192 5.689058 4.789557 5.745714 25 C 10.388016 9.035297 7.007984 6.158270 7.019673 26 C 11.497065 10.004211 8.128200 7.292210 8.227057 27 C 12.762683 11.326790 9.363282 8.551487 9.422393 28 C 13.026413 11.765658 9.620938 8.834877 9.575747 29 C 12.065290 10.961037 8.701244 7.931403 8.566801 30 C 10.722109 9.590841 7.360334 6.558348 7.236953 31 C 14.399846 13.173552 10.993116 10.229283 10.929355 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483176 3.737016 3.829956 2.795546 2.180507 35 H 6.035780 6.692350 6.195195 5.450042 3.885440 36 H 5.947798 5.249886 2.898853 2.193792 2.665980 37 H 9.650101 7.900617 6.552527 5.674573 6.790129 38 H 11.470715 9.839952 8.172703 7.338903 8.365195 39 H 13.631165 12.112327 10.244840 9.439311 10.353802 40 H 12.455322 11.501169 9.152764 8.425725 8.940019 41 H 10.015936 9.046875 6.723185 5.946539 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670937 4.970327 4.256545 2.987647 22 C 4.474619 5.641419 6.060490 5.462002 4.277781 23 C 6.407850 7.592254 8.189986 7.757742 6.643653 24 C 6.517461 7.594277 7.959653 7.360594 6.286515 25 C 7.820764 8.806672 9.051004 8.393173 7.398449 26 C 8.937040 9.957517 10.296002 9.709506 8.708148 27 C 10.161817 11.118408 11.365206 10.735921 9.791804 28 C 10.402946 11.258890 11.334105 10.610895 9.747317 29 C 9.468053 10.261416 10.221454 9.425535 8.602029 30 C 8.144005 8.995797 9.024496 8.245396 7.352389 31 C 11.762109 12.569385 12.582934 11.841170 11.030534 32 H 4.994006 5.232324 5.484346 5.383685 5.082661 33 H 4.294108 5.439474 6.345968 6.230627 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854258 4.841901 3.891403 2.682006 37 H 7.263310 8.452344 9.129285 8.769130 7.671556 38 H 8.978543 10.067081 10.544728 10.047095 9.003628 39 H 11.041004 12.020778 12.328404 11.742677 10.788414 40 H 9.887680 10.583954 10.403014 9.542586 8.809218 41 H 7.483449 8.268540 8.183012 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016241 11.359710 33 H 4.653271 5.286628 6.634091 7.234622 8.680104 34 H 3.870444 4.582416 6.217924 6.558611 7.926466 35 H 6.000600 7.046094 9.119499 8.855516 9.882821 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652970 3.404579 40 H 6.950938 6.187926 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112926 5.920514 7.114297 43 H 2.777341 3.505476 5.240663 5.412081 6.726024 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500427 13.749548 13.964539 12.959596 11.630841 33 H 9.535359 10.886259 11.441272 10.746807 9.377303 34 H 8.927064 10.207515 10.589832 9.768855 8.424967 35 H 11.122141 12.143711 12.059148 10.931327 9.791069 36 H 6.254358 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320612 9.469730 9.576160 8.553785 7.267132 43 H 7.738707 8.987947 9.342330 8.528647 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859956 4.163398 0.000000 34 H 11.975921 5.211653 3.837777 0.000000 35 H 13.263186 6.136685 7.332025 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818787 37 H 6.600102 10.702229 7.246460 6.963584 10.042273 38 H 4.577257 12.504126 9.267415 8.838228 11.399794 39 H 2.671444 14.637288 11.605962 11.018099 13.107241 40 H 2.674208 13.299227 11.374063 10.289247 11.054635 41 H 4.595268 10.878917 8.945064 7.879075 8.937691 42 H 10.898839 4.583465 3.831372 4.534613 6.143608 43 H 10.716427 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611114 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541640 6.332077 4.959925 4.304430 0.000000 41 H 4.109037 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088576 8.495636 10.404728 8.888834 43 H 3.319245 6.071377 7.703020 9.812211 9.057403 41 42 43 41 H 0.000000 42 H 6.523299 0.000000 43 H 6.685856 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278664330 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000018 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2302 2124. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3340 2671. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000904 0.000000095 0.000000283 2 9 -0.000001274 -0.000001448 0.000000643 3 9 -0.000001285 -0.000000012 -0.000000513 4 8 0.000000034 -0.000000095 0.000000079 5 1 0.000000121 -0.000000343 0.000000327 6 7 -0.000000794 0.000000234 -0.000000529 7 7 -0.000001254 0.000000270 -0.000000746 8 7 -0.000000717 0.000000362 -0.000000547 9 7 0.000000427 0.000000130 0.000000082 10 7 0.000001737 0.000000450 0.000000371 11 6 -0.000001321 0.000000219 -0.000000735 12 6 -0.000000545 0.000000311 -0.000000491 13 6 -0.000000465 0.000000414 -0.000000546 14 6 -0.000000349 0.000000005 -0.000000162 15 6 -0.000000828 -0.000000360 -0.000000034 16 6 -0.000000852 -0.000000761 0.000000247 17 6 -0.000001293 -0.000001128 0.000000347 18 6 -0.000001717 -0.000001117 0.000000177 19 6 -0.000001662 -0.000000719 -0.000000070 20 6 -0.000001307 -0.000000407 -0.000000238 21 6 -0.000000195 0.000000080 -0.000000094 22 6 0.000000288 0.000000129 0.000000001 23 6 0.000001201 0.000000198 0.000000377 24 6 0.000000923 0.000000198 0.000000201 25 6 0.000001101 0.000000229 0.000000261 26 6 0.000001638 0.000000322 0.000000418 27 6 0.000001806 0.000000340 0.000000432 28 6 0.000001430 0.000000365 0.000000307 29 6 0.000000898 0.000000297 0.000000117 30 6 0.000000724 0.000000250 0.000000133 31 6 0.000001589 0.000000405 0.000000337 32 1 -0.000001673 0.000000147 -0.000000811 33 1 -0.000000078 0.000000375 -0.000000333 34 1 -0.000000513 -0.000000767 0.000000401 35 1 -0.000002011 -0.000001411 0.000000296 36 1 -0.000000473 0.000000085 -0.000000278 37 1 0.000001652 0.000000221 0.000000513 38 1 0.000001928 0.000000354 0.000000525 39 1 0.000002211 0.000000430 0.000000573 40 1 0.000000612 0.000000264 0.000000040 41 1 0.000000325 0.000000175 -0.000000003 42 1 -0.000000793 0.000000516 -0.000000737 43 1 -0.000000153 0.000000699 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002211 RMS 0.000000774 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 0.000000011 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=-1.59D-12 R= 1.63D+01 Trust test= 1.63D+01 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.15907037D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 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1.02222 D45 0.09491 0.00000 0.00000 0.00000 0.00000 0.09492 D46 -3.03436 -0.00000 0.00000 0.00000 0.00000 -3.03436 D47 -1.95968 0.00000 0.00000 0.00000 0.00000 -1.95968 D48 1.19423 0.00000 0.00000 0.00000 0.00000 1.19423 D49 2.22541 0.00000 0.00000 0.00000 0.00000 2.22541 D50 -0.90387 0.00000 0.00000 0.00000 0.00000 -0.90386 D51 -3.10682 0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 -0.00000 -0.00000 -0.02302 D54 3.05273 -0.00000 0.00000 -0.00000 -0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 -0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 -0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 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0.00002 0.06756 D82 -3.07374 0.00000 0.00000 0.00002 0.00002 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.217928D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197578 5.351219 7.723074 2 9 0 -0.351438 7.412395 1.488944 3 9 0 2.969389 10.153668 4.811160 4 8 0 2.744495 5.923782 5.048024 5 1 0 1.798209 5.735786 4.992918 6 7 0 5.145897 6.096524 1.610934 7 7 0 4.904099 8.155167 2.515777 8 7 0 4.750340 7.200303 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116453 9.160988 15.935333 11 6 0 5.139600 7.442889 1.429937 12 6 0 4.892683 5.982990 2.900741 13 6 0 4.428727 7.546254 4.818433 14 6 0 2.933027 7.315287 5.139482 15 6 0 2.023391 8.094938 4.132474 16 6 0 1.200375 7.391786 3.247519 17 6 0 0.433764 8.101281 2.335448 18 6 0 0.406893 9.497976 2.325287 19 6 0 1.252957 10.178781 3.177278 20 6 0 2.057619 9.486814 4.038905 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061425 6.429076 12.131481 27 6 0 0.705804 6.899093 13.385341 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753408 9.173304 12.535712 30 6 0 1.108297 8.692876 11.286396 31 6 0 0.182261 8.764376 14.884823 32 1 0 5.319726 7.913512 0.472842 33 1 0 4.804467 5.067711 3.467806 34 1 0 1.182467 6.309115 3.206031 35 1 0 -0.322584 9.997910 1.688759 36 1 0 2.599806 8.915537 6.602659 37 1 0 1.593519 4.616948 9.948375 38 1 0 1.182692 5.360139 11.993181 39 1 0 0.549798 6.207025 14.205493 40 1 0 0.632145 10.238553 12.699465 41 1 0 1.267581 9.378796 10.462035 42 1 0 4.684204 8.594212 4.960704 43 1 0 5.018555 6.927906 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653944 5.607054 4.196446 4.772313 7 N 6.504100 5.406178 3.606368 4.006899 4.651472 8 N 5.303316 5.472745 3.704693 2.860170 3.635293 9 N 2.600210 7.603633 4.751535 4.200939 4.248524 10 N 9.343997 14.553727 11.586849 11.713157 11.624731 11 C 7.254939 5.491439 4.846731 4.597256 5.174353 12 C 5.560361 5.615796 4.974265 3.037933 3.743539 13 C 4.270028 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176008 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631973 4.189152 2.863390 2.976874 23 C 1.686710 8.355103 6.609419 4.428839 4.357956 24 C 2.559289 8.494384 6.074201 4.894456 4.864183 25 C 3.990160 9.714689 7.077528 6.353435 6.299854 26 C 4.678320 10.780849 8.432083 7.298179 7.209895 27 C 6.056614 11.954309 9.446303 8.638191 8.542797 28 C 6.761471 12.167617 9.300132 9.129927 9.053251 29 C 6.313117 11.240666 8.095702 8.401743 8.354751 30 C 5.005045 9.988020 6.893929 7.018712 6.987719 31 C 8.185463 13.474505 10.544046 10.554461 10.470598 32 H 8.299338 5.783224 5.418799 5.614546 6.129818 33 H 4.998354 5.999732 5.571271 2.733757 3.436550 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119176 7.677192 5.200578 5.084314 38 H 4.389065 10.812230 8.817689 7.140878 7.037304 39 H 6.743096 12.805302 10.473008 9.421049 9.308712 40 H 7.148502 11.603034 8.227713 9.034590 9.001415 41 H 4.958647 9.327611 5.952224 6.590138 6.592748 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922620 6.719988 3.883142 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878072 17 C 5.171863 4.474295 4.550283 6.586846 13.652201 18 C 5.876932 4.697263 5.042642 6.827033 13.624273 19 C 5.854335 4.226516 4.602382 6.121901 12.871642 20 C 5.189082 3.492227 3.579964 5.031801 12.097841 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853707 1.340050 8.896628 23 C 8.464713 7.974432 6.819444 2.304578 7.768995 24 C 8.872234 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331481 8.370361 2.436388 5.385378 26 C 11.290502 10.497967 9.456708 3.715767 4.829081 27 C 12.609330 11.719677 10.723705 4.856651 3.506385 28 C 13.016547 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893298 10.112867 4.213149 3.509164 30 C 10.800825 9.571886 8.762048 2.828604 4.830296 31 C 14.420515 13.253686 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588493 14.014621 34 H 4.277652 4.211283 3.686122 5.762603 13.109367 35 H 6.717972 5.603380 6.057388 7.740387 14.272624 36 H 6.272698 4.752950 4.177880 2.555496 9.723020 37 H 9.182672 8.872568 7.665644 3.341613 7.708175 38 H 11.137339 10.558516 9.431906 4.075382 5.628036 39 H 13.407433 12.625556 11.581720 5.820453 3.487425 40 H 12.668302 11.238220 10.563718 4.851493 3.491760 41 H 10.205716 8.824090 8.119709 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992082 43 H 3.978746 3.228537 2.077084 4.578322 11.842974 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769659 2.560710 1.565043 0.000000 16 C 4.338630 3.967127 3.593589 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837539 2.399219 18 C 5.236750 5.727877 5.118607 4.366369 2.801340 19 C 5.064020 5.561361 4.439493 3.856486 2.418341 20 C 4.525809 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182667 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689054 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497060 10.004204 8.128191 7.292209 8.227064 27 C 12.762677 11.326784 9.363273 8.551487 9.422400 28 C 13.026411 11.765655 9.620934 8.834877 9.575753 29 C 12.065291 10.961038 8.701244 7.931405 8.566804 30 C 10.722111 9.590843 7.360336 6.558349 7.236955 31 C 14.399844 13.173549 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483174 3.737012 3.829955 2.795546 2.180507 35 H 6.035774 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900614 6.552523 5.674573 6.790133 38 H 11.470706 9.839941 8.172690 7.338901 8.365203 39 H 13.631158 12.112318 10.244829 9.439310 10.353810 40 H 12.455326 11.501173 9.152768 8.425727 8.940021 41 H 10.015941 9.046880 6.723192 5.946542 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670940 4.970330 4.256547 2.987649 22 C 4.474623 5.641424 6.060495 5.462005 4.277783 23 C 6.407857 7.592263 8.189995 7.757748 6.643656 24 C 6.517468 7.594286 7.959662 7.360601 6.286519 25 C 7.820772 8.806682 9.051015 8.393181 7.398454 26 C 8.937053 9.957534 10.296019 9.709518 8.708154 27 C 10.161830 11.118425 11.365225 10.735934 9.791811 28 C 10.402955 11.258903 11.334119 10.610905 9.747323 29 C 9.468058 10.261422 10.221461 9.425541 8.602033 30 C 8.144008 8.995802 9.024502 8.245401 7.352392 31 C 11.762118 12.569398 12.582949 11.841181 11.030541 32 H 4.994005 5.232321 5.484342 5.383682 5.082660 33 H 4.294103 5.439469 6.345963 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263317 8.452353 9.129293 8.769136 7.671560 38 H 8.978559 10.067103 10.544750 10.047110 9.003636 39 H 11.041019 12.020800 12.328426 11.742692 10.788422 40 H 9.887682 10.583956 10.403017 9.542590 8.809221 41 H 7.483447 8.268538 8.183011 7.328566 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811436 9.860510 10.016240 11.359708 33 H 4.653271 5.286627 6.634088 7.234620 8.680101 34 H 3.870446 4.582420 6.217930 6.558618 7.926474 35 H 6.000602 7.046100 9.119509 8.855527 9.882835 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112921 5.920509 7.114292 43 H 2.777341 3.505473 5.240656 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749543 13.964537 12.959597 11.630842 33 H 9.535352 10.886252 11.441270 10.746808 9.377304 34 H 8.927077 10.207528 10.589841 9.768859 8.424970 35 H 11.122163 12.143734 12.059165 10.931337 9.791076 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268319 5.306644 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320601 9.469720 9.576155 8.553786 7.267133 43 H 7.738693 8.987934 9.342324 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975930 5.211653 3.837772 0.000000 35 H 13.263205 6.136679 7.332020 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818789 37 H 6.600100 10.702228 7.246458 6.963591 10.042284 38 H 4.577257 12.504119 9.267405 8.838245 11.399820 39 H 2.671444 14.637281 11.605953 11.018115 13.107269 40 H 2.674208 13.299230 11.374066 10.289248 11.054640 41 H 4.595268 10.878921 8.945069 7.879073 8.937690 42 H 10.898834 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495620 10.404715 8.888839 43 H 3.319246 6.071370 7.702999 9.812194 9.057408 41 42 43 41 H 0.000000 42 H 6.523307 0.000000 43 H 6.685865 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277534166 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2518. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3462 1166. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2518. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2506 1725. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000856 0.000000129 0.000000272 2 9 -0.000001275 -0.000001449 0.000000633 3 9 -0.000001299 -0.000000025 -0.000000526 4 8 0.000000067 -0.000000022 0.000000059 5 1 0.000000068 -0.000000361 0.000000320 6 7 -0.000000888 0.000000240 -0.000000555 7 7 -0.000001244 0.000000284 -0.000000739 8 7 -0.000000736 0.000000338 -0.000000620 9 7 0.000000393 0.000000163 0.000000029 10 7 0.000001733 0.000000442 0.000000347 11 6 -0.000001278 0.000000207 -0.000000691 12 6 -0.000000453 0.000000334 -0.000000439 13 6 -0.000000529 0.000000431 -0.000000553 14 6 -0.000000355 0.000000009 -0.000000150 15 6 -0.000000834 -0.000000428 -0.000000021 16 6 -0.000000827 -0.000000747 0.000000271 17 6 -0.000001263 -0.000001080 0.000000371 18 6 -0.000001694 -0.000001118 0.000000195 19 6 -0.000001737 -0.000000757 -0.000000133 20 6 -0.000001255 -0.000000389 -0.000000192 21 6 -0.000000172 0.000000067 -0.000000165 22 6 0.000000333 0.000000077 0.000000087 23 6 0.000001258 0.000000176 0.000000348 24 6 0.000000913 0.000000196 0.000000240 25 6 0.000001102 0.000000271 0.000000246 26 6 0.000001628 0.000000330 0.000000410 27 6 0.000001790 0.000000398 0.000000452 28 6 0.000001430 0.000000339 0.000000303 29 6 0.000000897 0.000000273 0.000000165 30 6 0.000000749 0.000000211 0.000000105 31 6 0.000001598 0.000000412 0.000000355 32 1 -0.000001678 0.000000146 -0.000000818 33 1 -0.000000078 0.000000361 -0.000000326 34 1 -0.000000524 -0.000000764 0.000000403 35 1 -0.000002011 -0.000001416 0.000000313 36 1 -0.000000483 0.000000101 -0.000000271 37 1 0.000001644 0.000000204 0.000000515 38 1 0.000001918 0.000000336 0.000000520 39 1 0.000002205 0.000000431 0.000000570 40 1 0.000000614 0.000000269 0.000000043 41 1 0.000000328 0.000000178 -0.000000009 42 1 -0.000000774 0.000000524 -0.000000751 43 1 -0.000000137 0.000000681 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002205 RMS 0.000000773 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 163 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -1.91D-11 DEPred=-1.22D-12 R= 1.57D+01 Trust test= 1.57D+01 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.30755815D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 -0.00000 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2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 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0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00000 -0.00000 0.09491 D46 -3.03436 0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00000 -0.00000 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00000 -0.00000 2.22541 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00000 -0.00000 -3.12866 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00001 -0.00001 -3.08503 D80 0.05689 -0.00000 0.00000 -0.00001 -0.00001 0.05688 D81 0.06756 -0.00000 0.00000 -0.00001 -0.00001 0.06754 D82 -3.07372 -0.00000 0.00000 -0.00001 -0.00001 -3.07373 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D90 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.551723D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197584 5.351219 7.723074 2 9 0 -0.351444 7.412389 1.488953 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744502 5.923782 5.048024 5 1 0 1.798216 5.735785 4.992919 6 7 0 5.145897 6.096525 1.610931 7 7 0 4.904096 8.155169 2.515772 8 7 0 4.750341 7.200305 3.458160 9 7 0 1.890980 7.721232 8.747829 10 7 0 -0.116461 9.160990 15.935329 11 6 0 5.139596 7.442890 1.429933 12 6 0 4.892686 5.982993 2.900739 13 6 0 4.428730 7.546258 4.818430 14 6 0 2.933032 7.315287 5.139482 15 6 0 2.023391 8.094936 4.132477 16 6 0 1.200374 7.391783 3.247524 17 6 0 0.433760 8.101278 2.335456 18 6 0 0.406886 9.497972 2.325294 19 6 0 1.252951 10.178779 3.177283 20 6 0 2.057618 9.486813 4.038908 21 6 0 2.582351 7.838042 6.474528 22 6 0 2.215818 7.116936 7.596726 23 6 0 1.756137 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061409 6.429075 12.131477 27 6 0 0.705787 6.899093 13.385335 28 6 0 0.549584 8.275699 13.592402 29 6 0 0.753420 9.173305 12.535713 30 6 0 1.108311 8.692877 11.286398 31 6 0 0.182256 8.764377 14.884820 32 1 0 5.319719 7.913512 0.472837 33 1 0 4.804474 5.067714 3.467806 34 1 0 1.182468 6.309113 3.206036 35 1 0 -0.322594 9.997905 1.688769 36 1 0 2.599811 8.915537 6.602660 37 1 0 1.593524 4.616947 9.948375 38 1 0 1.182665 5.360137 11.993175 39 1 0 0.549769 6.207024 14.205485 40 1 0 0.632168 10.238555 12.699468 41 1 0 1.267607 9.378798 10.462040 42 1 0 4.684206 8.594216 4.960700 43 1 0 5.018561 6.927911 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043453 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653948 5.607054 4.196444 4.772310 7 N 6.504101 5.406180 3.606369 4.006898 4.651470 8 N 5.303318 5.472747 3.704693 2.860169 3.635292 9 N 2.600210 7.603626 4.751535 4.200939 4.248524 10 N 9.343998 14.553714 11.586848 11.713156 11.624730 11 C 7.254940 5.491442 4.846732 4.597255 5.174351 12 C 5.560362 5.615800 4.974265 3.037932 3.743538 13 C 4.270031 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633507 2.789473 2.479143 17 C 6.300820 1.344499 4.095220 4.176008 3.810435 18 C 7.038337 2.371536 3.629860 5.064834 4.817268 19 C 6.697902 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631969 4.189152 2.863390 2.976873 23 C 1.686710 8.355096 6.609419 4.428839 4.357954 24 C 2.559289 8.494376 6.074201 4.894456 4.864182 25 C 3.990160 9.714680 7.077527 6.353435 6.299853 26 C 4.678320 10.780833 8.432083 7.298180 7.209892 27 C 6.056614 11.954293 9.446304 8.638192 8.542794 28 C 6.761471 12.167605 9.300131 9.129927 9.053250 29 C 6.313117 11.240661 8.095700 8.401743 8.354752 30 C 5.005045 9.988016 6.893928 7.018712 6.987720 31 C 8.185463 13.474493 10.544045 10.554461 10.470597 32 H 8.299338 5.783226 5.418800 5.614544 6.129815 33 H 4.998355 5.999737 5.571271 2.733757 3.436550 34 H 4.727753 2.553131 4.533223 2.445680 1.975045 35 H 8.022208 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119168 7.677192 5.200578 5.084313 38 H 4.389066 10.812210 8.817690 7.140879 7.037300 39 H 6.743096 12.805283 10.473009 9.421049 9.308708 40 H 7.148502 11.603032 8.227711 9.034590 9.001417 41 H 4.958647 9.327614 5.952222 6.590138 6.592751 42 H 4.932649 6.229567 2.322682 3.301710 4.062094 43 H 3.922624 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565081 14.363223 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798543 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369096 15 C 4.483512 3.303910 2.948105 4.632350 12.042540 16 C 4.463550 3.851724 3.561362 5.553273 12.878065 17 C 5.171866 4.474296 4.550285 6.586840 13.652190 18 C 5.876936 4.697266 5.042644 6.827027 13.624261 19 C 5.854338 4.226518 4.602384 6.121896 12.871633 20 C 5.189084 3.492228 3.579965 5.031798 12.097836 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841306 4.853709 1.340050 8.896628 23 C 8.464714 7.974433 6.819446 2.304577 7.768995 24 C 8.872235 8.023580 7.007089 1.339337 6.856052 25 C 10.294593 9.331483 8.370363 2.436388 5.385378 26 C 11.290505 10.497972 9.456714 3.715767 4.829081 27 C 12.609334 11.719681 10.723710 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893297 10.112867 4.213149 3.509164 30 C 10.800824 9.571885 8.762047 2.828603 4.830296 31 C 14.420517 13.253689 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014623 34 H 4.277654 4.211283 3.686124 5.762599 13.109360 35 H 6.717977 5.603383 6.057391 7.740380 14.272610 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872570 7.665646 3.341613 7.708177 38 H 11.137345 10.558523 9.431914 4.075382 5.628036 39 H 13.407438 12.625562 11.581727 5.820453 3.487425 40 H 12.668300 11.238217 10.563716 4.851492 3.491760 41 H 10.205713 8.824086 8.119705 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786080 11.992086 43 H 3.978746 3.228538 2.077084 4.578325 11.842979 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837183 4.968773 4.736348 3.837539 2.399219 18 C 5.236753 5.727881 5.118608 4.366369 2.801340 19 C 5.064023 5.561364 4.439494 3.856486 2.418341 20 C 4.525811 4.648634 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577740 2.567447 3.604793 23 C 8.823938 7.182669 5.640567 4.728964 5.828510 24 C 9.024814 7.610191 5.689057 4.789557 5.745715 25 C 10.388016 9.035297 7.007983 6.158270 7.019674 26 C 11.497064 10.004209 8.128198 7.292210 8.227059 27 C 12.762681 11.326788 9.363279 8.551487 9.422394 28 C 13.026413 11.765657 9.620937 8.834877 9.575749 29 C 12.065290 10.961037 8.701244 7.931404 8.566801 30 C 10.722110 9.590842 7.360335 6.558348 7.236953 31 C 14.399845 13.173551 10.993115 10.229284 10.929356 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483175 3.737015 3.829956 2.795546 2.180507 35 H 6.035779 6.692349 6.195194 5.450042 3.885440 36 H 5.947798 5.249886 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552526 5.674573 6.790130 38 H 11.470712 9.839949 8.172700 7.338903 8.365197 39 H 13.631163 12.112324 10.244837 9.439311 10.353804 40 H 12.455323 11.501170 9.152765 8.425726 8.940019 41 H 10.015938 9.046876 6.723187 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474620 5.641420 6.060491 5.462003 4.277781 23 C 6.407852 7.592257 8.189988 7.757744 6.643654 24 C 6.517463 7.594280 7.959655 7.360595 6.286516 25 C 7.820766 8.806674 9.051007 8.393175 7.398450 26 C 8.937043 9.957522 10.296006 9.709509 8.708149 27 C 10.161820 11.118412 11.365211 10.735924 9.791805 28 C 10.402948 11.258893 11.334109 10.610897 9.747318 29 C 9.468054 10.261417 10.221455 9.425536 8.602030 30 C 8.144005 8.995798 9.024498 8.245397 7.352390 31 C 11.762111 12.569388 12.582938 11.841172 11.030536 32 H 4.994006 5.232323 5.484345 5.383685 5.082661 33 H 4.294107 5.439473 6.345967 6.230626 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891404 2.682006 37 H 7.263311 8.452346 9.129287 8.769131 7.671557 38 H 8.978547 10.067087 10.544734 10.047099 9.003630 39 H 11.041008 12.020784 12.328409 11.742680 10.788416 40 H 9.887681 10.583954 10.403014 9.542587 8.809218 41 H 7.483448 8.268539 8.183011 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016241 11.359710 33 H 4.653271 5.286628 6.634090 7.234621 8.680103 34 H 3.870445 4.582417 6.217925 6.558613 7.926468 35 H 6.000600 7.046096 9.119502 8.855518 9.882824 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746347 2.166696 39 H 8.158388 6.875999 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698382 3.901785 6.112925 5.920513 7.114296 43 H 2.777341 3.505475 5.240661 5.412079 6.726022 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500426 13.749547 13.964539 12.959597 11.630841 33 H 9.535357 10.886257 11.441272 10.746807 9.377303 34 H 8.927068 10.207519 10.589834 9.768856 8.424968 35 H 11.122147 12.143717 12.059152 10.931329 9.791071 36 H 6.254357 7.325166 7.312271 6.219061 4.920524 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320609 9.469728 9.576159 8.553785 7.267133 43 H 7.738703 8.987943 9.342329 8.528648 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975924 5.211653 3.837775 0.000000 35 H 13.263191 6.136684 7.332024 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702229 7.246460 6.963586 10.042276 38 H 4.577257 12.504124 9.267412 8.838233 11.399801 39 H 2.671444 14.637286 11.605960 11.018103 13.107248 40 H 2.674208 13.299228 11.374064 10.289247 11.054636 41 H 4.595268 10.878918 8.945065 7.879074 8.937691 42 H 10.898838 4.583465 3.831372 4.534613 6.143608 43 H 10.716426 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109038 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495631 10.404725 8.888836 43 H 3.319245 6.071375 7.703014 9.812206 9.057405 41 42 43 41 H 0.000000 42 H 6.523302 0.000000 43 H 6.685859 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278369337 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2797 118. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1765 1231. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000902 0.000000090 0.000000255 2 9 -0.000001269 -0.000001441 0.000000649 3 9 -0.000001299 -0.000000028 -0.000000527 4 8 0.000000050 -0.000000085 0.000000073 5 1 0.000000104 -0.000000344 0.000000328 6 7 -0.000000814 0.000000240 -0.000000532 7 7 -0.000001250 0.000000279 -0.000000753 8 7 -0.000000723 0.000000361 -0.000000553 9 7 0.000000418 0.000000159 0.000000092 10 7 0.000001738 0.000000446 0.000000360 11 6 -0.000001312 0.000000212 -0.000000723 12 6 -0.000000525 0.000000310 -0.000000494 13 6 -0.000000482 0.000000419 -0.000000553 14 6 -0.000000341 -0.000000008 -0.000000187 15 6 -0.000000840 -0.000000335 -0.000000040 16 6 -0.000000856 -0.000000773 0.000000246 17 6 -0.000001284 -0.000001096 0.000000346 18 6 -0.000001677 -0.000001045 0.000000218 19 6 -0.000001680 -0.000000901 -0.000000085 20 6 -0.000001317 -0.000000320 -0.000000251 21 6 -0.000000180 0.000000090 -0.000000132 22 6 0.000000288 0.000000102 0.000000028 23 6 0.000001204 0.000000199 0.000000402 24 6 0.000000915 0.000000180 0.000000226 25 6 0.000001100 0.000000237 0.000000260 26 6 0.000001642 0.000000331 0.000000394 27 6 0.000001812 0.000000295 0.000000425 28 6 0.000001438 0.000000352 0.000000279 29 6 0.000000905 0.000000325 0.000000083 30 6 0.000000732 0.000000223 0.000000116 31 6 0.000001567 0.000000439 0.000000427 32 1 -0.000001674 0.000000145 -0.000000809 33 1 -0.000000078 0.000000371 -0.000000329 34 1 -0.000000514 -0.000000770 0.000000402 35 1 -0.000002005 -0.000001423 0.000000303 36 1 -0.000000476 0.000000107 -0.000000273 37 1 0.000001650 0.000000212 0.000000515 38 1 0.000001930 0.000000352 0.000000528 39 1 0.000002211 0.000000429 0.000000587 40 1 0.000000605 0.000000274 0.000000048 41 1 0.000000320 0.000000178 -0.000000003 42 1 -0.000000790 0.000000522 -0.000000737 43 1 -0.000000147 0.000000691 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002211 RMS 0.000000774 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 0.000000018 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 Trust test= 0.00D+00 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-4.24719903D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 -0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 -0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 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2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 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0.00000 0.00000 0.00003 0.00003 -3.07371 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.438354D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197573 5.351219 7.723073 2 9 0 -0.351434 7.412401 1.488937 3 9 0 2.969391 10.153668 4.811161 4 8 0 2.744490 5.923782 5.048023 5 1 0 1.798202 5.735788 4.992918 6 7 0 5.145896 6.096521 1.610936 7 7 0 4.904101 8.155164 2.515779 8 7 0 4.750338 7.200299 3.458165 9 7 0 1.890974 7.721232 8.747830 10 7 0 -0.116449 9.160986 15.935335 11 6 0 5.139602 7.442886 1.429940 12 6 0 4.892680 5.982987 2.900743 13 6 0 4.428724 7.546252 4.818434 14 6 0 2.933024 7.315287 5.139482 15 6 0 2.023390 8.094939 4.132473 16 6 0 1.200376 7.391789 3.247515 17 6 0 0.433768 8.101286 2.335443 18 6 0 0.406899 9.497981 2.325282 19 6 0 1.252962 10.178784 3.177275 20 6 0 2.057622 9.486816 4.038904 21 6 0 2.582342 7.838043 6.474527 22 6 0 2.215808 7.116936 7.596725 23 6 0 1.756130 5.499255 9.344247 24 6 0 1.640002 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067668 26 6 0 1.061440 6.429077 12.131486 27 6 0 0.705820 6.899093 13.385345 28 6 0 0.549590 8.275697 13.592405 29 6 0 0.753395 9.173302 12.535710 30 6 0 1.108283 8.692875 11.286394 31 6 0 0.182264 8.764374 14.884826 32 1 0 5.319731 7.913508 0.472845 33 1 0 4.804461 5.067708 3.467808 34 1 0 1.182466 6.309119 3.206027 35 1 0 -0.322575 9.997917 1.688752 36 1 0 2.599803 8.915537 6.602659 37 1 0 1.593514 4.616948 9.948375 38 1 0 1.182720 5.360141 11.993188 39 1 0 0.549827 6.207026 14.205501 40 1 0 0.632121 10.238551 12.699460 41 1 0 1.267555 9.378794 10.462030 42 1 0 4.684204 8.594209 4.960706 43 1 0 5.018550 6.927902 5.499767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043462 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785882 4.439577 4.574098 0.966353 0.000000 6 N 6.826880 5.653942 5.607054 4.196446 4.772314 7 N 6.504099 5.406177 3.606369 4.006899 4.651473 8 N 5.303314 5.472744 3.704694 2.860170 3.635294 9 N 2.600210 7.603637 4.751535 4.200939 4.248524 10 N 9.343997 14.553735 11.586850 11.713157 11.624731 11 C 7.254938 5.491437 4.846732 4.597256 5.174355 12 C 5.560359 5.615794 4.974265 3.037933 3.743540 13 C 4.270026 5.826953 2.988031 2.349843 3.198104 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522251 3.618553 2.365142 2.464171 2.521244 16 C 5.018859 2.345450 3.633507 2.789473 2.479146 17 C 6.300828 1.344499 4.095220 4.176008 3.810437 18 C 7.038345 2.371536 3.629860 5.064834 4.817271 19 C 6.697907 3.616276 2.369882 4.881536 4.830534 20 C 5.540383 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800373 2.877276 2.392822 2.688776 22 C 1.770326 6.631976 4.189152 2.863390 2.976873 23 C 1.686710 8.355109 6.609419 4.428839 4.357956 24 C 2.559289 8.494390 6.074201 4.894456 4.864183 25 C 3.990160 9.714696 7.077528 6.353435 6.299854 26 C 4.678320 10.780862 8.432082 7.298179 7.209897 27 C 6.056614 11.954322 9.446303 8.638191 8.542799 28 C 6.761471 12.167624 9.300133 9.129927 9.053251 29 C 6.313117 11.240668 8.095703 8.401743 8.354749 30 C 5.005044 9.988020 6.893931 7.018712 6.987717 31 C 8.185463 13.474513 10.544047 10.554461 10.470598 32 H 8.299337 5.783222 5.418800 5.614546 6.129819 33 H 4.998352 5.999730 5.571271 2.733757 3.436551 34 H 4.727760 2.553131 4.533223 2.445680 1.975048 35 H 8.022217 2.593386 4.539904 6.106566 5.794907 36 H 3.757855 6.092567 2.208853 3.374674 3.653030 37 H 2.419920 9.119182 7.677192 5.200578 5.084315 38 H 4.389065 10.812248 8.817688 7.140878 7.037309 39 H 6.743096 12.805319 10.473008 9.421049 9.308716 40 H 7.148502 11.603031 8.227716 9.034590 9.001411 41 H 4.958647 9.327606 5.952227 6.590138 6.592744 42 H 4.932644 6.229566 2.322684 3.301710 4.062094 43 H 3.922617 6.719987 3.883143 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010584 6.935826 6.035552 0.000000 10 N 15.565078 14.363220 13.535498 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798541 14.321021 13 C 3.592228 2.428781 1.439948 4.680912 12.118228 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483510 3.303910 2.948104 4.632355 12.042547 16 C 4.463546 3.851722 3.561359 5.553280 12.878077 17 C 5.171861 4.474294 4.550281 6.586850 13.652208 18 C 5.876931 4.697262 5.042641 6.827037 13.624281 19 C 5.854334 4.226515 4.602381 6.121904 12.871648 20 C 5.189082 3.492227 3.579963 5.031803 12.097844 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853707 1.340050 8.896628 23 C 8.464711 7.974430 6.819442 2.304578 7.768995 24 C 8.872233 8.023577 7.007086 1.339337 6.856052 25 C 10.294590 9.331480 8.370359 2.436388 5.385378 26 C 11.290498 10.497963 9.456704 3.715767 4.829082 27 C 12.609326 11.719673 10.723701 4.856650 3.506385 28 C 13.016545 11.902434 11.022958 5.057337 2.591653 29 C 12.170100 10.893300 10.112869 4.213149 3.509165 30 C 10.800827 9.571888 8.762049 2.828604 4.830296 31 C 14.420514 13.253686 12.404926 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588492 14.014618 34 H 4.277650 4.211281 3.686121 5.762606 13.109371 35 H 6.717970 5.603379 6.057387 7.740392 14.272633 36 H 6.272698 4.752951 4.177880 2.555496 9.723020 37 H 9.182671 8.872567 7.665642 3.341613 7.708175 38 H 11.137333 10.558509 9.431898 4.075381 5.628036 39 H 13.407428 12.625551 11.581714 5.820453 3.487425 40 H 12.668305 11.238224 10.563722 4.851493 3.491760 41 H 10.205720 8.824095 8.119713 2.464680 5.649777 42 H 4.203875 2.493749 2.050607 4.786076 11.992080 43 H 3.978746 3.228537 2.077084 4.578320 11.842971 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769658 2.560709 1.565043 0.000000 16 C 4.338628 3.967125 3.593589 2.566605 1.398186 17 C 4.837179 4.968767 4.736347 3.837539 2.399219 18 C 5.236748 5.727876 5.118607 4.366369 2.801340 19 C 5.064019 5.561360 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523018 3.577738 2.567447 3.604797 23 C 8.823935 7.182665 5.640561 4.728964 5.828516 24 C 9.024812 7.610188 5.689052 4.789557 5.745721 25 C 10.388013 9.035293 7.007978 6.158270 7.019680 26 C 11.497056 10.004199 8.128186 7.292209 8.227069 27 C 12.762674 11.326779 9.363268 8.551486 9.422404 28 C 13.026410 11.765653 9.620933 8.834878 9.575755 29 C 12.065292 10.961039 8.701246 7.931405 8.566805 30 C 10.722112 9.590844 7.360338 6.558350 7.236956 31 C 14.399843 13.173548 10.993110 10.229284 10.929363 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483173 3.737010 3.829954 2.795545 2.180507 35 H 6.035772 6.692344 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898854 2.193792 2.665981 37 H 9.650099 7.900612 6.552521 5.674573 6.790136 38 H 11.470700 9.839934 8.172681 7.338900 8.365208 39 H 13.631153 12.112312 10.244822 9.439310 10.353816 40 H 12.455329 11.501176 9.152772 8.425728 8.940021 41 H 10.015945 9.046883 6.723197 5.946543 6.502528 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788376 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670941 4.970331 4.256548 2.987649 22 C 4.474626 5.641427 6.060498 5.462007 4.277785 23 C 6.407861 7.592268 8.190000 7.757752 6.643658 24 C 6.517472 7.594292 7.959668 7.360604 6.286522 25 C 7.820776 8.806688 9.051021 8.393186 7.398456 26 C 8.937061 9.957545 10.296030 9.709525 8.708158 27 C 10.161837 11.118436 11.365235 10.735942 9.791815 28 C 10.402960 11.258909 11.334126 10.610910 9.747326 29 C 9.468059 10.261424 10.221463 9.425543 8.602035 30 C 8.144009 8.995802 9.024503 8.245403 7.352394 31 C 11.762123 12.569405 12.582956 11.841186 11.030544 32 H 4.994004 5.232319 5.484341 5.383681 5.082660 33 H 4.294102 5.439467 6.345962 6.230622 5.234481 34 H 1.083613 2.128457 3.397949 3.870414 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263321 8.452358 9.129299 8.769139 7.671562 38 H 8.978570 10.067117 10.544763 10.047119 9.003640 39 H 11.041029 12.020813 12.328439 11.742701 10.788427 40 H 9.887681 10.583954 10.403016 9.542590 8.809222 41 H 7.483444 8.268533 8.183007 7.328565 6.472436 42 H 4.064221 5.020078 5.104664 4.179106 2.923251 43 H 4.457161 5.692978 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729669 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216438 4.264430 2.793727 29 C 6.470386 5.546248 4.968856 3.756113 2.421038 30 C 5.104669 4.162193 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860509 10.016239 11.359708 33 H 4.653271 5.286626 6.634085 7.234618 8.680099 34 H 3.870446 4.582422 6.217934 6.558622 7.926478 35 H 6.000604 7.046104 9.119515 8.855533 9.882842 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209232 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950942 6.187928 5.914539 4.624443 3.405366 41 H 4.472444 3.771626 4.066813 2.666870 2.148453 42 H 2.698381 3.901782 6.112919 5.920507 7.114289 43 H 2.777341 3.505471 5.240652 5.412071 6.726014 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500419 13.749541 13.964537 12.959599 11.630844 33 H 9.535347 10.886247 11.441267 10.746808 9.377305 34 H 8.927085 10.207535 10.589845 9.768860 8.424970 35 H 11.122176 12.143747 12.059174 10.931339 9.791078 36 H 6.254356 7.325165 7.312272 6.219064 4.920526 37 H 2.886674 4.220066 5.268319 5.306643 4.317282 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320594 9.469714 9.576153 8.553788 7.267136 43 H 7.738684 8.987926 9.342320 8.528649 7.203496 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859951 4.163398 0.000000 34 H 11.975935 5.211651 3.837770 0.000000 35 H 13.263214 6.136677 7.332018 4.263156 0.000000 36 H 8.629115 6.780611 5.430800 4.509919 5.818790 37 H 6.600100 10.702227 7.246455 6.963595 10.042290 38 H 4.577257 12.504113 9.267397 8.838256 11.399837 39 H 2.671444 14.637277 11.605947 11.018125 13.107285 40 H 2.674208 13.299234 11.374069 10.289246 11.054638 41 H 4.595268 10.878925 8.945072 7.879069 8.937686 42 H 10.898833 4.583464 3.831372 4.534611 6.143607 43 H 10.716418 5.131479 2.763153 4.512170 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611110 2.214125 0.000000 39 H 8.327162 4.662697 2.451957 0.000000 40 H 6.541645 6.332074 4.959925 4.304430 0.000000 41 H 4.109043 4.800549 4.301304 4.958711 2.479728 42 H 2.672824 7.088569 8.495610 10.404707 8.888844 43 H 3.319247 6.071366 7.702985 9.812183 9.057413 41 42 43 41 H 0.000000 42 H 6.523314 0.000000 43 H 6.685872 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168474 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5276671277 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.89D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2531 783. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1765 1231. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000842 0.000000151 0.000000301 2 9 -0.000001282 -0.000001457 0.000000623 3 9 -0.000001277 -0.000000006 -0.000000505 4 8 0.000000068 0.000000001 0.000000059 5 1 0.000000066 -0.000000367 0.000000318 6 7 -0.000000897 0.000000237 -0.000000580 7 7 -0.000001246 0.000000271 -0.000000718 8 7 -0.000000737 0.000000336 -0.000000636 9 7 0.000000397 0.000000143 0.000000016 10 7 0.000001734 0.000000439 0.000000340 11 6 -0.000001271 0.000000201 -0.000000694 12 6 -0.000000444 0.000000358 -0.000000409 13 6 -0.000000532 0.000000430 -0.000000544 14 6 -0.000000367 0.000000006 -0.000000144 15 6 -0.000000826 -0.000000482 -0.000000007 16 6 -0.000000817 -0.000000729 0.000000272 17 6 -0.000001251 -0.000001091 0.000000390 18 6 -0.000001727 -0.000001190 0.000000158 19 6 -0.000001743 -0.000000597 -0.000000139 20 6 -0.000001242 -0.000000468 -0.000000173 21 6 -0.000000180 0.000000063 -0.000000141 22 6 0.000000340 0.000000078 0.000000083 23 6 0.000001274 0.000000168 0.000000317 24 6 0.000000911 0.000000212 0.000000218 25 6 0.000001104 0.000000273 0.000000245 26 6 0.000001625 0.000000330 0.000000424 27 6 0.000001782 0.000000445 0.000000462 28 6 0.000001429 0.000000332 0.000000302 29 6 0.000000890 0.000000250 0.000000203 30 6 0.000000747 0.000000217 0.000000111 31 6 0.000001613 0.000000397 0.000000314 32 1 -0.000001678 0.000000147 -0.000000824 33 1 -0.000000077 0.000000361 -0.000000328 34 1 -0.000000528 -0.000000758 0.000000402 35 1 -0.000002020 -0.000001407 0.000000310 36 1 -0.000000482 0.000000086 -0.000000272 37 1 0.000001646 0.000000209 0.000000511 38 1 0.000001914 0.000000333 0.000000517 39 1 0.000002203 0.000000435 0.000000559 40 1 0.000000619 0.000000260 0.000000040 41 1 0.000000332 0.000000177 -0.000000008 42 1 -0.000000773 0.000000519 -0.000000754 43 1 -0.000000138 0.000000684 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002203 RMS 0.000000773 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 0.000000019 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= 1.82D-12 DEPred=-2.44D-12 R=-7.46D-01 Trust test=-7.46D-01 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.67656752D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 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2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 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0.00000 0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00000 -0.00000 0.09491 D46 -3.03436 0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00001 -0.00001 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22541 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 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0.05688 D81 0.06757 -0.00000 0.00000 -0.00003 -0.00003 0.06754 D82 -3.07371 -0.00000 0.00000 -0.00002 -0.00002 -3.07373 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.418648D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197584 5.351219 7.723074 2 9 0 -0.351444 7.412390 1.488953 3 9 0 2.969389 10.153668 4.811159 4 8 0 2.744502 5.923782 5.048024 5 1 0 1.798216 5.735785 4.992919 6 7 0 5.145897 6.096524 1.610931 7 7 0 4.904096 8.155168 2.515772 8 7 0 4.750341 7.200305 3.458160 9 7 0 1.890980 7.721232 8.747829 10 7 0 -0.116461 9.160989 15.935329 11 6 0 5.139596 7.442889 1.429933 12 6 0 4.892686 5.982992 2.900739 13 6 0 4.428730 7.546258 4.818430 14 6 0 2.933032 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132477 16 6 0 1.200374 7.391783 3.247524 17 6 0 0.433760 8.101278 2.335456 18 6 0 0.406886 9.497972 2.325295 19 6 0 1.252951 10.178779 3.177283 20 6 0 2.057618 9.486813 4.038908 21 6 0 2.582352 7.838042 6.474528 22 6 0 2.215818 7.116936 7.596726 23 6 0 1.756137 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061410 6.429075 12.131477 27 6 0 0.705787 6.899093 13.385335 28 6 0 0.549584 8.275699 13.592401 29 6 0 0.753419 9.173305 12.535713 30 6 0 1.108310 8.692877 11.286398 31 6 0 0.182256 8.764377 14.884820 32 1 0 5.319719 7.913511 0.472837 33 1 0 4.804474 5.067714 3.467806 34 1 0 1.182468 6.309113 3.206036 35 1 0 -0.322595 9.997905 1.688770 36 1 0 2.599811 8.915537 6.602660 37 1 0 1.593524 4.616947 9.948375 38 1 0 1.182666 5.360138 11.993175 39 1 0 0.549770 6.207024 14.205485 40 1 0 0.632166 10.238555 12.699468 41 1 0 1.267605 9.378798 10.462040 42 1 0 4.684206 8.594216 4.960699 43 1 0 5.018561 6.927911 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043453 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653948 5.607055 4.196444 4.772310 7 N 6.504101 5.406179 3.606370 4.006898 4.651469 8 N 5.303318 5.472747 3.704694 2.860169 3.635292 9 N 2.600210 7.603626 4.751535 4.200939 4.248524 10 N 9.343998 14.553714 11.586847 11.713157 11.624730 11 C 7.254939 5.491442 4.846733 4.597254 5.174350 12 C 5.560362 5.615801 4.974266 3.037932 3.743538 13 C 4.270031 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633507 2.789473 2.479143 17 C 6.300820 1.344499 4.095220 4.176008 3.810434 18 C 7.038337 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631968 4.189152 2.863390 2.976873 23 C 1.686710 8.355095 6.609419 4.428839 4.357954 24 C 2.559288 8.494375 6.074201 4.894456 4.864182 25 C 3.990160 9.714679 7.077527 6.353435 6.299853 26 C 4.678320 10.780833 8.432083 7.298180 7.209892 27 C 6.056614 11.954293 9.446303 8.638191 8.542794 28 C 6.761471 12.167605 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095700 8.401743 8.354752 30 C 5.005045 9.988015 6.893927 7.018712 6.987720 31 C 8.185463 13.474493 10.544045 10.554461 10.470597 32 H 8.299338 5.783226 5.418801 5.614544 6.129814 33 H 4.998355 5.999738 5.571272 2.733756 3.436550 34 H 4.727753 2.553131 4.533223 2.445680 1.975045 35 H 8.022208 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119167 7.677192 5.200578 5.084313 38 H 4.389066 10.812211 8.817690 7.140879 7.037300 39 H 6.743096 12.805283 10.473008 9.421049 9.308708 40 H 7.148502 11.603031 8.227711 9.034590 9.001416 41 H 4.958647 9.327613 5.952221 6.590138 6.592751 42 H 4.932649 6.229567 2.322682 3.301710 4.062094 43 H 3.922625 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565081 14.363224 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798542 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369096 15 C 4.483512 3.303910 2.948105 4.632350 12.042540 16 C 4.463550 3.851723 3.561362 5.553273 12.878065 17 C 5.171867 4.474296 4.550285 6.586840 13.652190 18 C 5.876937 4.697266 5.042645 6.827027 13.624261 19 C 5.854339 4.226519 4.602384 6.121896 12.871632 20 C 5.189085 3.492229 3.579965 5.031798 12.097835 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742131 5.841306 4.853709 1.340050 8.896628 23 C 8.464713 7.974433 6.819446 2.304577 7.768995 24 C 8.872235 8.023580 7.007089 1.339337 6.856053 25 C 10.294593 9.331484 8.370363 2.436388 5.385378 26 C 11.290505 10.497972 9.456714 3.715767 4.829081 27 C 12.609333 11.719682 10.723710 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893298 10.112867 4.213149 3.509165 30 C 10.800824 9.571886 8.762047 2.828603 4.830296 31 C 14.420517 13.253689 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762599 13.109360 35 H 6.717978 5.603384 6.057391 7.740379 14.272609 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182672 8.872570 7.665646 3.341613 7.708177 38 H 11.137344 10.558523 9.431914 4.075382 5.628036 39 H 13.407437 12.625562 11.581727 5.820453 3.487425 40 H 12.668300 11.238218 10.563716 4.851492 3.491760 41 H 10.205713 8.824087 8.119705 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786080 11.992086 43 H 3.978746 3.228538 2.077084 4.578325 11.842979 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968773 4.736348 3.837539 2.399219 18 C 5.236754 5.727882 5.118608 4.366369 2.801340 19 C 5.064024 5.561365 4.439494 3.856486 2.418341 20 C 4.525812 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577740 2.567447 3.604793 23 C 8.823938 7.182669 5.640567 4.728964 5.828510 24 C 9.024814 7.610191 5.689057 4.789557 5.745715 25 C 10.388016 9.035296 7.007983 6.158270 7.019674 26 C 11.497063 10.004208 8.128198 7.292210 8.227059 27 C 12.762681 11.326788 9.363279 8.551487 9.422394 28 C 13.026413 11.765657 9.620938 8.834877 9.575748 29 C 12.065291 10.961037 8.701244 7.931404 8.566801 30 C 10.722110 9.590842 7.360335 6.558348 7.236953 31 C 14.399846 13.173551 10.993115 10.229284 10.929356 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483175 3.737015 3.829956 2.795546 2.180507 35 H 6.035780 6.692350 6.195194 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900615 6.552526 5.674572 6.790130 38 H 11.470712 9.839948 8.172700 7.338903 8.365197 39 H 13.631163 12.112324 10.244837 9.439311 10.353804 40 H 12.455324 11.501171 9.152766 8.425726 8.940019 41 H 10.015938 9.046876 6.723187 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474620 5.641420 6.060491 5.462002 4.277781 23 C 6.407852 7.592256 8.189988 7.757743 6.643653 24 C 6.517462 7.594279 7.959655 7.360595 6.286516 25 C 7.820766 8.806674 9.051006 8.393174 7.398450 26 C 8.937043 9.957521 10.296006 9.709508 8.708149 27 C 10.161820 11.118412 11.365211 10.735924 9.791805 28 C 10.402948 11.258893 11.334108 10.610897 9.747318 29 C 9.468054 10.261416 10.221454 9.425535 8.602029 30 C 8.144005 8.995797 9.024497 8.245397 7.352389 31 C 11.762111 12.569387 12.582937 11.841172 11.030535 32 H 4.994005 5.232323 5.484346 5.383686 5.082662 33 H 4.294107 5.439473 6.345968 6.230627 5.234484 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891403 2.682006 37 H 7.263311 8.452346 9.129286 8.769131 7.671557 38 H 8.978547 10.067087 10.544734 10.047099 9.003630 39 H 11.041008 12.020784 12.328409 11.742680 10.788415 40 H 9.887680 10.583953 10.403013 9.542586 8.809218 41 H 7.483448 8.268538 8.183010 7.328565 6.472434 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359710 33 H 4.653270 5.286627 6.634089 7.234621 8.680102 34 H 3.870445 4.582417 6.217925 6.558613 7.926468 35 H 6.000600 7.046095 9.119501 8.855518 9.882823 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746347 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112925 5.920513 7.114296 43 H 2.777341 3.505475 5.240661 5.412079 6.726022 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500425 13.749547 13.964539 12.959597 11.630842 33 H 9.535356 10.886256 11.441271 10.746807 9.377303 34 H 8.927068 10.207519 10.589834 9.768856 8.424967 35 H 11.122146 12.143716 12.059151 10.931328 9.791070 36 H 6.254357 7.325166 7.312271 6.219061 4.920524 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320609 9.469728 9.576160 8.553786 7.267133 43 H 7.738703 8.987943 9.342329 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859954 4.163398 0.000000 34 H 11.975924 5.211652 3.837776 0.000000 35 H 13.263190 6.136685 7.332025 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702228 7.246459 6.963586 10.042275 38 H 4.577257 12.504124 9.267411 8.838233 11.399800 39 H 2.671444 14.637286 11.605959 11.018103 13.107248 40 H 2.674208 13.299229 11.374064 10.289246 11.054634 41 H 4.595268 10.878919 8.945065 7.879074 8.937689 42 H 10.898839 4.583465 3.831372 4.534612 6.143608 43 H 10.716426 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109038 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495632 10.404725 8.888836 43 H 3.319245 6.071375 7.703014 9.812206 9.057405 41 42 43 41 H 0.000000 42 H 6.523303 0.000000 43 H 6.685859 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278389994 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.77D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2681 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2550 1763. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000910 0.000000091 0.000000278 2 9 -0.000001273 -0.000001447 0.000000644 3 9 -0.000001291 -0.000000014 -0.000000520 4 8 0.000000028 -0.000000110 0.000000079 5 1 0.000000124 -0.000000343 0.000000327 6 7 -0.000000789 0.000000231 -0.000000516 7 7 -0.000001254 0.000000270 -0.000000748 8 7 -0.000000713 0.000000362 -0.000000549 9 7 0.000000429 0.000000131 0.000000071 10 7 0.000001736 0.000000452 0.000000377 11 6 -0.000001327 0.000000230 -0.000000736 12 6 -0.000000551 0.000000304 -0.000000495 13 6 -0.000000463 0.000000412 -0.000000550 14 6 -0.000000343 0.000000028 -0.000000153 15 6 -0.000000833 -0.000000355 -0.000000041 16 6 -0.000000850 -0.000000759 0.000000254 17 6 -0.000001298 -0.000001131 0.000000343 18 6 -0.000001718 -0.000001113 0.000000180 19 6 -0.000001659 -0.000000721 -0.000000069 20 6 -0.000001303 -0.000000411 -0.000000237 21 6 -0.000000195 0.000000074 -0.000000103 22 6 0.000000286 0.000000137 0.000000001 23 6 0.000001196 0.000000195 0.000000380 24 6 0.000000928 0.000000196 0.000000206 25 6 0.000001100 0.000000230 0.000000263 26 6 0.000001636 0.000000317 0.000000423 27 6 0.000001805 0.000000339 0.000000435 28 6 0.000001427 0.000000372 0.000000321 29 6 0.000000900 0.000000295 0.000000116 30 6 0.000000724 0.000000256 0.000000133 31 6 0.000001592 0.000000398 0.000000321 32 1 -0.000001673 0.000000147 -0.000000810 33 1 -0.000000077 0.000000375 -0.000000334 34 1 -0.000000511 -0.000000769 0.000000401 35 1 -0.000002007 -0.000001411 0.000000297 36 1 -0.000000473 0.000000085 -0.000000278 37 1 0.000001650 0.000000219 0.000000515 38 1 0.000001928 0.000000354 0.000000523 39 1 0.000002210 0.000000429 0.000000571 40 1 0.000000613 0.000000264 0.000000039 41 1 0.000000326 0.000000174 -0.000000004 42 1 -0.000000793 0.000000516 -0.000000737 43 1 -0.000000152 0.000000700 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002210 RMS 0.000000774 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 0.000000011 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= -5.46D-12 DEPred=-2.42D-12 R= 2.26D+00 Trust test= 2.26D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.89387957D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 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0.06756 D82 -3.07373 0.00000 0.00000 0.00001 0.00001 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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 0.000011 0.000004 NO Predicted change in Energy=-8.822721D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197577 5.351219 7.723073 2 9 0 -0.351437 7.412396 1.488943 3 9 0 2.969389 10.153668 4.811160 4 8 0 2.744495 5.923782 5.048023 5 1 0 1.798208 5.735787 4.992918 6 7 0 5.145897 6.096523 1.610934 7 7 0 4.904099 8.155166 2.515777 8 7 0 4.750339 7.200302 3.458163 9 7 0 1.890976 7.721232 8.747830 10 7 0 -0.116453 9.160988 15.935333 11 6 0 5.139600 7.442888 1.429937 12 6 0 4.892682 5.982990 2.900741 13 6 0 4.428726 7.546254 4.818433 14 6 0 2.933027 7.315287 5.139482 15 6 0 2.023391 8.094938 4.132474 16 6 0 1.200375 7.391786 3.247518 17 6 0 0.433765 8.101283 2.335448 18 6 0 0.406894 9.497977 2.325286 19 6 0 1.252958 10.178782 3.177278 20 6 0 2.057620 9.486815 4.038905 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756132 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061428 6.429076 12.131482 27 6 0 0.705807 6.899093 13.385341 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753405 9.173303 12.535711 30 6 0 1.108294 8.692876 11.286395 31 6 0 0.182262 8.764375 14.884824 32 1 0 5.319727 7.913510 0.472842 33 1 0 4.804466 5.067711 3.467807 34 1 0 1.182467 6.309116 3.206031 35 1 0 -0.322582 9.997911 1.688759 36 1 0 2.599806 8.915537 6.602659 37 1 0 1.593518 4.616948 9.948375 38 1 0 1.182697 5.360140 11.993183 39 1 0 0.549804 6.207025 14.205494 40 1 0 0.632140 10.238553 12.699464 41 1 0 1.267576 9.378796 10.462034 42 1 0 4.684204 8.594212 4.960704 43 1 0 5.018554 6.927906 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043459 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826881 5.653944 5.607054 4.196445 4.772313 7 N 6.504100 5.406178 3.606369 4.006899 4.651472 8 N 5.303316 5.472745 3.704693 2.860170 3.635293 9 N 2.600210 7.603633 4.751535 4.200939 4.248524 10 N 9.343997 14.553728 11.586849 11.713157 11.624731 11 C 7.254939 5.491439 4.846732 4.597256 5.174353 12 C 5.560361 5.615796 4.974265 3.037933 3.743539 13 C 4.270028 5.826953 2.988030 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300825 1.344499 4.095220 4.176008 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770325 6.631973 4.189152 2.863390 2.976874 23 C 1.686710 8.355104 6.609419 4.428839 4.357956 24 C 2.559288 8.494384 6.074201 4.894456 4.864183 25 C 3.990160 9.714690 7.077527 6.353435 6.299854 26 C 4.678320 10.780851 8.432082 7.298179 7.209895 27 C 6.056614 11.954311 9.446303 8.638191 8.542798 28 C 6.761471 12.167617 9.300132 9.129927 9.053251 29 C 6.313117 11.240665 8.095702 8.401743 8.354751 30 C 5.005044 9.988019 6.893929 7.018712 6.987719 31 C 8.185463 13.474506 10.544046 10.554461 10.470598 32 H 8.299337 5.783224 5.418800 5.614546 6.129817 33 H 4.998354 5.999733 5.571271 2.733757 3.436550 34 H 4.727758 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119176 7.677192 5.200578 5.084314 38 H 4.389065 10.812233 8.817688 7.140878 7.037305 39 H 6.743096 12.805305 10.473008 9.421049 9.308713 40 H 7.148502 11.603032 8.227714 9.034590 9.001414 41 H 4.958647 9.327610 5.952224 6.590138 6.592747 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922620 6.719988 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010584 6.935827 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878073 17 C 5.171863 4.474295 4.550282 6.586846 13.652201 18 C 5.876932 4.697263 5.042642 6.827033 13.624273 19 C 5.854336 4.226516 4.602382 6.121901 12.871642 20 C 5.189082 3.492228 3.579964 5.031801 12.097841 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853707 1.340050 8.896628 23 C 8.464712 7.974432 6.819444 2.304578 7.768995 24 C 8.872234 8.023578 7.007087 1.339337 6.856052 25 C 10.294591 9.331481 8.370361 2.436388 5.385378 26 C 11.290501 10.497966 9.456708 3.715767 4.829081 27 C 12.609329 11.719676 10.723704 4.856651 3.506385 28 C 13.016546 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893298 10.112868 4.213149 3.509165 30 C 10.800826 9.571887 8.762048 2.828604 4.830296 31 C 14.420515 13.253687 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588493 14.014620 34 H 4.277652 4.211282 3.686122 5.762603 13.109367 35 H 6.717972 5.603381 6.057388 7.740387 14.272625 36 H 6.272698 4.752951 4.177880 2.555496 9.723020 37 H 9.182672 8.872568 7.665644 3.341613 7.708175 38 H 11.137338 10.558514 9.431905 4.075382 5.628036 39 H 13.407432 12.625555 11.581719 5.820453 3.487425 40 H 12.668303 11.238221 10.563719 4.851493 3.491760 41 H 10.205717 8.824091 8.119710 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992082 43 H 3.978746 3.228537 2.077084 4.578322 11.842974 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769659 2.560710 1.565043 0.000000 16 C 4.338629 3.967127 3.593589 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837539 2.399219 18 C 5.236750 5.727878 5.118607 4.366369 2.801340 19 C 5.064021 5.561362 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523018 3.577739 2.567447 3.604795 23 C 8.823937 7.182667 5.640563 4.728964 5.828513 24 C 9.024812 7.610189 5.689054 4.789557 5.745719 25 C 10.388014 9.035295 7.007979 6.158270 7.019678 26 C 11.497059 10.004203 8.128190 7.292209 8.227065 27 C 12.762677 11.326783 9.363272 8.551487 9.422400 28 C 13.026411 11.765655 9.620934 8.834878 9.575753 29 C 12.065291 10.961038 8.701245 7.931405 8.566804 30 C 10.722111 9.590843 7.360336 6.558349 7.236955 31 C 14.399844 13.173549 10.993112 10.229284 10.929361 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483174 3.737012 3.829954 2.795546 2.180507 35 H 6.035774 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900614 6.552523 5.674573 6.790133 38 H 11.470705 9.839940 8.172689 7.338901 8.365203 39 H 13.631157 12.112317 10.244828 9.439310 10.353811 40 H 12.455327 11.501174 9.152769 8.425727 8.940021 41 H 10.015942 9.046881 6.723193 5.946542 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670940 4.970330 4.256547 2.987648 22 C 4.474623 5.641424 6.060495 5.462006 4.277783 23 C 6.407858 7.592263 8.189995 7.757749 6.643656 24 C 6.517468 7.594287 7.959663 7.360601 6.286519 25 C 7.820772 8.806683 9.051016 8.393181 7.398454 26 C 8.937054 9.957536 10.296020 9.709519 8.708155 27 C 10.161831 11.118427 11.365226 10.735935 9.791811 28 C 10.402956 11.258903 11.334120 10.610905 9.747323 29 C 9.468058 10.261421 10.221461 9.425541 8.602033 30 C 8.144008 8.995801 9.024501 8.245401 7.352392 31 C 11.762119 12.569399 12.582949 11.841181 11.030541 32 H 4.994004 5.232321 5.484342 5.383682 5.082660 33 H 4.294103 5.439469 6.345963 6.230624 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263317 8.452353 9.129294 8.769136 7.671560 38 H 8.978561 10.067105 10.544752 10.047111 9.003636 39 H 11.041021 12.020802 12.328427 11.742693 10.788422 40 H 9.887681 10.583955 10.403016 9.542589 8.809221 41 H 7.483446 8.268536 8.183009 7.328565 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860510 10.016240 11.359708 33 H 4.653271 5.286627 6.634087 7.234619 8.680101 34 H 3.870446 4.582420 6.217931 6.558619 7.926474 35 H 6.000602 7.046100 9.119510 8.855527 9.882835 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950941 6.187927 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112921 5.920509 7.114292 43 H 2.777341 3.505473 5.240656 5.412074 6.726017 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500421 13.749543 13.964537 12.959598 11.630843 33 H 9.535351 10.886251 11.441269 10.746808 9.377304 34 H 8.927078 10.207529 10.589841 9.768859 8.424969 35 H 11.122164 12.143735 12.059166 10.931336 9.791076 36 H 6.254356 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268319 5.306644 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320600 9.469719 9.576155 8.553786 7.267134 43 H 7.738692 8.987932 9.342323 8.528648 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975931 5.211652 3.837772 0.000000 35 H 13.263205 6.136679 7.332020 4.263156 0.000000 36 H 8.629115 6.780611 5.430800 4.509918 5.818789 37 H 6.600100 10.702228 7.246457 6.963592 10.042284 38 H 4.577257 12.504118 9.267403 8.838246 11.399822 39 H 2.671444 14.637281 11.605952 11.018116 13.107271 40 H 2.674208 13.299231 11.374067 10.289247 11.054638 41 H 4.595268 10.878922 8.945069 7.879072 8.937688 42 H 10.898834 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512170 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541644 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495618 10.404714 8.888840 43 H 3.319246 6.071370 7.702997 9.812192 9.057410 41 42 43 41 H 0.000000 42 H 6.523309 0.000000 43 H 6.685867 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277434069 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000013 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3058. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2933 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3058. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3305 2515. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000854 0.000000135 0.000000292 2 9 -0.000001279 -0.000001455 0.000000629 3 9 -0.000001296 -0.000000018 -0.000000522 4 8 0.000000050 -0.000000036 0.000000058 5 1 0.000000083 -0.000000360 0.000000318 6 7 -0.000000884 0.000000249 -0.000000544 7 7 -0.000001243 0.000000299 -0.000000751 8 7 -0.000000736 0.000000337 -0.000000599 9 7 0.000000404 0.000000131 0.000000004 10 7 0.000001728 0.000000450 0.000000367 11 6 -0.000001282 0.000000191 -0.000000695 12 6 -0.000000453 0.000000321 -0.000000467 13 6 -0.000000526 0.000000433 -0.000000536 14 6 -0.000000365 0.000000025 -0.000000104 15 6 -0.000000817 -0.000000450 -0.000000010 16 6 -0.000000823 -0.000000745 0.000000273 17 6 -0.000001278 -0.000001113 0.000000362 18 6 -0.000001732 -0.000001185 0.000000158 19 6 -0.000001722 -0.000000578 -0.000000120 20 6 -0.000001228 -0.000000462 -0.000000168 21 6 -0.000000186 0.000000053 -0.000000134 22 6 0.000000338 0.000000113 0.000000065 23 6 0.000001261 0.000000171 0.000000326 24 6 0.000000915 0.000000217 0.000000221 25 6 0.000001102 0.000000267 0.000000249 26 6 0.000001621 0.000000322 0.000000435 27 6 0.000001779 0.000000464 0.000000464 28 6 0.000001417 0.000000359 0.000000348 29 6 0.000000889 0.000000231 0.000000217 30 6 0.000000743 0.000000237 0.000000124 31 6 0.000001636 0.000000360 0.000000222 32 1 -0.000001679 0.000000147 -0.000000814 33 1 -0.000000077 0.000000365 -0.000000325 34 1 -0.000000523 -0.000000765 0.000000402 35 1 -0.000002018 -0.000001404 0.000000306 36 1 -0.000000480 0.000000078 -0.000000277 37 1 0.000001646 0.000000209 0.000000514 38 1 0.000001914 0.000000336 0.000000515 39 1 0.000002203 0.000000433 0.000000551 40 1 0.000000624 0.000000255 0.000000032 41 1 0.000000335 0.000000175 -0.000000010 42 1 -0.000000774 0.000000521 -0.000000754 43 1 -0.000000141 0.000000687 -0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002203 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000021 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 Trust test= 0.00D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-5.61580914D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 -0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09584 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 -0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 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D81 0.06756 -0.00000 0.00000 -0.00003 -0.00003 0.06753 D82 -3.07372 -0.00000 0.00000 -0.00003 -0.00003 -3.07375 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.387191D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197590 5.351219 7.723075 2 9 0 -0.351449 7.412382 1.488961 3 9 0 2.969386 10.153668 4.811158 4 8 0 2.744509 5.923782 5.048025 5 1 0 1.798223 5.735782 4.992920 6 7 0 5.145898 6.096529 1.610928 7 7 0 4.904094 8.155172 2.515769 8 7 0 4.750343 7.200309 3.458157 9 7 0 1.890983 7.721232 8.747829 10 7 0 -0.116466 9.160991 15.935326 11 6 0 5.139594 7.442893 1.429929 12 6 0 4.892690 5.982996 2.900737 13 6 0 4.428733 7.546261 4.818428 14 6 0 2.933036 7.315287 5.139483 15 6 0 2.023392 8.094934 4.132479 16 6 0 1.200374 7.391779 3.247528 17 6 0 0.433756 8.101272 2.335462 18 6 0 0.406879 9.497966 2.325300 19 6 0 1.252945 10.178776 3.177286 20 6 0 2.057615 9.486811 4.038909 21 6 0 2.582356 7.838042 6.474529 22 6 0 2.215822 7.116936 7.596726 23 6 0 1.756141 5.499255 9.344247 24 6 0 1.640008 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067665 26 6 0 1.061391 6.429075 12.131472 27 6 0 0.705767 6.899093 13.385330 28 6 0 0.549582 8.275700 13.592400 29 6 0 0.753436 9.173307 12.535715 30 6 0 1.108328 8.692878 11.286401 31 6 0 0.182252 8.764378 14.884818 32 1 0 5.319714 7.913515 0.472833 33 1 0 4.804481 5.067718 3.467804 34 1 0 1.182469 6.309109 3.206041 35 1 0 -0.322604 9.997897 1.688777 36 1 0 2.599814 8.915536 6.602660 37 1 0 1.593529 4.616947 9.948375 38 1 0 1.182632 5.360136 11.993166 39 1 0 0.549735 6.207023 14.205476 40 1 0 0.632197 10.238558 12.699473 41 1 0 1.267637 9.378800 10.462046 42 1 0 4.684207 8.594220 4.960697 43 1 0 5.018566 6.927916 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043448 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439573 4.574098 0.966353 0.000000 6 N 6.826883 5.653951 5.607054 4.196444 4.772308 7 N 6.504103 5.406181 3.606368 4.006897 4.651468 8 N 5.303320 5.472749 3.704693 2.860169 3.635291 9 N 2.600210 7.603621 4.751534 4.200939 4.248524 10 N 9.343998 14.553704 11.586846 11.713156 11.624730 11 C 7.254941 5.491444 4.846732 4.597254 5.174349 12 C 5.560364 5.615803 4.974265 3.037932 3.743537 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522245 3.618553 2.365142 2.464171 2.521241 16 C 5.018849 2.345450 3.633507 2.789473 2.479142 17 C 6.300816 1.344499 4.095220 4.176008 3.810433 18 C 7.038333 2.371536 3.629859 5.064834 4.817267 19 C 6.697899 3.616276 2.369882 4.881537 4.830533 20 C 5.540378 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800369 2.877276 2.392822 2.688777 22 C 1.770325 6.631965 4.189152 2.863390 2.976874 23 C 1.686710 8.355088 6.609419 4.428839 4.357954 24 C 2.559288 8.494369 6.074200 4.894456 4.864182 25 C 3.990160 9.714671 7.077527 6.353435 6.299853 26 C 4.678321 10.780818 8.432083 7.298179 7.209888 27 C 6.056615 11.954277 9.446303 8.638191 8.542792 28 C 6.761471 12.167596 9.300130 9.129927 9.053250 29 C 6.313117 11.240658 8.095698 8.401744 8.354754 30 C 5.005045 9.988015 6.893926 7.018712 6.987723 31 C 8.185463 13.474483 10.544044 10.554461 10.470597 32 H 8.299339 5.783228 5.418800 5.614543 6.129812 33 H 4.998357 5.999740 5.571271 2.733757 3.436549 34 H 4.727750 2.553131 4.533223 2.445681 1.975043 35 H 8.022203 2.593386 4.539904 6.106566 5.794903 36 H 3.757855 6.092565 2.208853 3.374674 3.653033 37 H 2.419919 9.119160 7.677191 5.200578 5.084312 38 H 4.389066 10.812189 8.817692 7.140879 7.037294 39 H 6.743096 12.805263 10.473009 9.421049 9.308704 40 H 7.148502 11.603035 8.227708 9.034590 9.001420 41 H 4.958648 9.327620 5.952219 6.590139 6.592757 42 H 4.932652 6.229568 2.322682 3.301710 4.062094 43 H 3.922629 6.719990 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363224 13.535503 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118235 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483513 3.303911 2.948106 4.632348 12.042536 16 C 4.463551 3.851725 3.561363 5.553269 12.878059 17 C 5.171869 4.474298 4.550286 6.586835 13.652182 18 C 5.876938 4.697267 5.042646 6.827022 13.624252 19 C 5.854340 4.226520 4.602385 6.121892 12.871626 20 C 5.189084 3.492229 3.579965 5.031795 12.097831 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853709 1.340050 8.896628 23 C 8.464715 7.974435 6.819449 2.304577 7.768996 24 C 8.872237 8.023581 7.007091 1.339337 6.856052 25 C 10.294594 9.331485 8.370365 2.436388 5.385378 26 C 11.290510 10.497977 9.456720 3.715767 4.829081 27 C 12.609337 11.719686 10.723715 4.856651 3.506385 28 C 13.016549 11.902439 11.022964 5.057337 2.591653 29 C 12.170097 10.893296 10.112865 4.213148 3.509164 30 C 10.800823 9.571884 8.762045 2.828602 4.830296 31 C 14.420518 13.253690 12.404932 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588495 14.014625 34 H 4.277656 4.211284 3.686126 5.762595 13.109355 35 H 6.717980 5.603385 6.057392 7.740374 14.272598 36 H 6.272697 4.752950 4.177879 2.555495 9.723018 37 H 9.182674 8.872571 7.665648 3.341613 7.708178 38 H 11.137352 10.558531 9.431923 4.075383 5.628036 39 H 13.407443 12.625568 11.581734 5.820453 3.487425 40 H 12.668296 11.238214 10.563712 4.851491 3.491760 41 H 10.205709 8.824081 8.119700 2.464677 5.649777 42 H 4.203875 2.493749 2.050607 4.786082 11.992088 43 H 3.978746 3.228538 2.077084 4.578328 11.842983 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338632 3.967131 3.593591 2.566605 1.398186 17 C 4.837185 4.968775 4.736349 3.837539 2.399219 18 C 5.236755 5.727883 5.118608 4.366369 2.801340 19 C 5.064025 5.561366 4.439494 3.856486 2.418342 20 C 4.525811 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523020 3.577742 2.567447 3.604791 23 C 8.823939 7.182671 5.640569 4.728964 5.828508 24 C 9.024815 7.610193 5.689060 4.789557 5.745712 25 C 10.388017 9.035298 7.007985 6.158270 7.019671 26 C 11.497068 10.004214 8.128204 7.292211 8.227054 27 C 12.762685 11.326793 9.363285 8.551487 9.422389 28 C 13.026414 11.765659 9.620940 8.834877 9.575745 29 C 12.065289 10.961036 8.701242 7.931403 8.566800 30 C 10.722108 9.590840 7.360333 6.558347 7.236952 31 C 14.399847 13.173553 10.993117 10.229283 10.929352 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483177 3.737017 3.829957 2.795546 2.180507 35 H 6.035781 6.692352 6.195195 5.450042 3.885440 36 H 5.947798 5.249886 2.898852 2.193792 2.665980 37 H 9.650102 7.900618 6.552529 5.674572 6.790128 38 H 11.470719 9.839957 8.172710 7.338904 8.365190 39 H 13.631169 12.112331 10.244845 9.439311 10.353798 40 H 12.455320 11.501167 9.152761 8.425725 8.940019 41 H 10.015933 9.046872 6.723181 5.946539 6.502530 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538723 4.670937 4.970326 4.256545 2.987647 22 C 4.474617 5.641417 6.060488 5.462000 4.277780 23 C 6.407847 7.592250 8.189982 7.757740 6.643651 24 C 6.517458 7.594273 7.959649 7.360591 6.286513 25 C 7.820761 8.806667 9.050999 8.393169 7.398447 26 C 8.937034 9.957509 10.295993 9.709500 8.708144 27 C 10.161811 11.118399 11.365198 10.735915 9.791800 28 C 10.402943 11.258885 11.334100 10.610891 9.747314 29 C 9.468053 10.261415 10.221452 9.425533 8.602028 30 C 8.144005 8.995797 9.024496 8.245395 7.352388 31 C 11.762105 12.569380 12.582928 11.841165 11.030532 32 H 4.994007 5.232325 5.484348 5.383687 5.082662 33 H 4.294109 5.439475 6.345969 6.230628 5.234484 34 H 1.083613 2.128457 3.397949 3.870416 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941723 4.854258 4.841900 3.891403 2.682006 37 H 7.263306 8.452340 9.129280 8.769127 7.671554 38 H 8.978534 10.067070 10.544717 10.047088 9.003624 39 H 11.040996 12.020768 12.328393 11.742669 10.788410 40 H 9.887682 10.583955 10.403014 9.542586 8.809217 41 H 7.483452 8.268544 8.183015 7.328568 6.472435 42 H 4.064223 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470384 5.546247 4.968858 3.756113 2.421038 30 C 5.104666 4.162192 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016242 11.359711 33 H 4.653271 5.286628 6.634092 7.234623 8.680105 34 H 3.870444 4.582414 6.217921 6.558609 7.926463 35 H 6.000599 7.046092 9.119494 8.855511 9.882815 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941649 38 H 6.209236 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652970 3.404579 40 H 6.950938 6.187926 5.914541 4.624443 3.405366 41 H 4.472440 3.771624 4.066815 2.666870 2.148453 42 H 2.698383 3.901787 6.112928 5.920516 7.114299 43 H 2.777342 3.505478 5.240666 5.412083 6.726027 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500429 13.749550 13.964540 12.959595 11.630840 33 H 9.535363 10.886262 11.441274 10.746806 9.377302 34 H 8.927058 10.207510 10.589829 9.768855 8.424967 35 H 11.122131 12.143701 12.059142 10.931325 9.791068 36 H 6.254358 7.325167 7.312271 6.219060 4.920522 37 H 2.886674 4.220067 5.268322 5.306647 4.317285 38 H 1.084647 2.129298 3.385087 3.875415 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320617 9.469735 9.576162 8.553783 7.267130 43 H 7.738714 8.987953 9.342333 8.528646 7.203491 31 32 33 34 35 31 C 0.000000 32 H 15.323929 0.000000 33 H 12.859957 4.163398 0.000000 34 H 11.975918 5.211654 3.837778 0.000000 35 H 13.263180 6.136687 7.332026 4.263156 0.000000 36 H 8.629113 6.780611 5.430799 4.509918 5.818787 37 H 6.600103 10.702230 7.246462 6.963581 10.042268 38 H 4.577256 12.504130 9.267421 8.838220 11.399781 39 H 2.671444 14.637291 11.605967 11.018092 13.107228 40 H 2.674208 13.299225 11.374061 10.289249 11.054636 41 H 4.595268 10.878914 8.945061 7.879078 8.937695 42 H 10.898841 4.583465 3.831372 4.534613 6.143609 43 H 10.716430 5.131479 2.763152 4.512173 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611115 2.214122 0.000000 39 H 8.327165 4.662698 2.451956 0.000000 40 H 6.541639 6.332078 4.959925 4.304430 0.000000 41 H 4.109035 4.800553 4.301304 4.958711 2.479728 42 H 2.672822 7.088578 8.495643 10.404735 8.888830 43 H 3.319245 6.071380 7.703030 9.812219 9.057399 41 42 43 41 H 0.000000 42 H 6.523294 0.000000 43 H 6.685851 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168468 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5279344080 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.33D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2302 2124. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1488. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2843 1375. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000922 0.000000068 0.000000247 2 9 -0.000001265 -0.000001436 0.000000657 3 9 -0.000001308 -0.000000033 -0.000000539 4 8 0.000000027 -0.000000123 0.000000081 5 1 0.000000124 -0.000000340 0.000000329 6 7 -0.000000783 0.000000225 -0.000000506 7 7 -0.000001254 0.000000267 -0.000000756 8 7 -0.000000716 0.000000366 -0.000000537 9 7 0.000000423 0.000000161 0.000000088 10 7 0.000001736 0.000000453 0.000000378 11 6 -0.000001331 0.000000244 -0.000000732 12 6 -0.000000557 0.000000298 -0.000000508 13 6 -0.000000455 0.000000415 -0.000000567 14 6 -0.000000326 0.000000020 -0.000000175 15 6 -0.000000857 -0.000000295 -0.000000064 16 6 -0.000000858 -0.000000774 0.000000252 17 6 -0.000001299 -0.000001119 0.000000331 18 6 -0.000001677 -0.000001028 0.000000225 19 6 -0.000001655 -0.000000914 -0.000000067 20 6 -0.000001327 -0.000000325 -0.000000259 21 6 -0.000000184 0.000000081 -0.000000130 22 6 0.000000278 0.000000128 0.000000012 23 6 0.000001183 0.000000197 0.000000412 24 6 0.000000929 0.000000177 0.000000224 25 6 0.000001099 0.000000229 0.000000264 26 6 0.000001638 0.000000314 0.000000414 27 6 0.000001813 0.000000293 0.000000425 28 6 0.000001430 0.000000375 0.000000314 29 6 0.000000906 0.000000320 0.000000078 30 6 0.000000725 0.000000254 0.000000129 31 6 0.000001576 0.000000417 0.000000374 32 1 -0.000001672 0.000000146 -0.000000809 33 1 -0.000000077 0.000000375 -0.000000332 34 1 -0.000000507 -0.000000770 0.000000402 35 1 -0.000002001 -0.000001422 0.000000300 36 1 -0.000000473 0.000000104 -0.000000277 37 1 0.000001648 0.000000211 0.000000519 38 1 0.000001933 0.000000355 0.000000527 39 1 0.000002212 0.000000427 0.000000581 40 1 0.000000608 0.000000272 0.000000042 41 1 0.000000321 0.000000175 -0.000000005 42 1 -0.000000795 0.000000516 -0.000000733 43 1 -0.000000153 0.000000697 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 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 0.000000022 Search for a local minimum. Step number 168 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -2.55D-11 DEPred=-3.39D-12 R= 7.52D+00 Trust test= 7.52D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-5.90464581D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 -0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09584 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 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2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 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0.00000 0.00003 0.00003 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.108693D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197578 5.351219 7.723074 2 9 0 -0.351438 7.412395 1.488943 3 9 0 2.969389 10.153667 4.811160 4 8 0 2.744495 5.923782 5.048024 5 1 0 1.798208 5.735786 4.992918 6 7 0 5.145897 6.096525 1.610933 7 7 0 4.904099 8.155167 2.515777 8 7 0 4.750339 7.200303 3.458163 9 7 0 1.890976 7.721232 8.747830 10 7 0 -0.116453 9.160988 15.935333 11 6 0 5.139600 7.442890 1.429937 12 6 0 4.892683 5.982991 2.900741 13 6 0 4.428726 7.546254 4.818433 14 6 0 2.933027 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132474 16 6 0 1.200375 7.391785 3.247518 17 6 0 0.433765 8.101282 2.335448 18 6 0 0.406894 9.497976 2.325286 19 6 0 1.252958 10.178781 3.177277 20 6 0 2.057620 9.486814 4.038905 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061425 6.429076 12.131482 27 6 0 0.705805 6.899093 13.385341 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753407 9.173304 12.535712 30 6 0 1.108296 8.692876 11.286396 31 6 0 0.182262 8.764376 14.884824 32 1 0 5.319727 7.913513 0.472843 33 1 0 4.804466 5.067711 3.467806 34 1 0 1.182467 6.309115 3.206031 35 1 0 -0.322583 9.997910 1.688758 36 1 0 2.599806 8.915536 6.602659 37 1 0 1.593518 4.616948 9.948376 38 1 0 1.182693 5.360139 11.993182 39 1 0 0.549800 6.207025 14.205493 40 1 0 0.632144 10.238553 12.699464 41 1 0 1.267580 9.378796 10.462035 42 1 0 4.684204 8.594212 4.960705 43 1 0 5.018554 6.927906 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653944 5.607053 4.196446 4.772313 7 N 6.504100 5.406179 3.606368 4.006899 4.651472 8 N 5.303316 5.472745 3.704693 2.860170 3.635294 9 N 2.600210 7.603633 4.751535 4.200939 4.248524 10 N 9.343997 14.553727 11.586849 11.713157 11.624731 11 C 7.254939 5.491440 4.846730 4.597256 5.174354 12 C 5.560361 5.615796 4.974264 3.037933 3.743539 13 C 4.270028 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300825 1.344499 4.095220 4.176009 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631973 4.189152 2.863390 2.976874 23 C 1.686710 8.355103 6.609419 4.428839 4.357956 24 C 2.559289 8.494384 6.074201 4.894456 4.864183 25 C 3.990160 9.714689 7.077528 6.353435 6.299854 26 C 4.678320 10.780850 8.432083 7.298179 7.209895 27 C 6.056614 11.954310 9.446304 8.638191 8.542797 28 C 6.761471 12.167617 9.300132 9.129927 9.053251 29 C 6.313117 11.240666 8.095702 8.401743 8.354751 30 C 5.005045 9.988020 6.893929 7.018712 6.987719 31 C 8.185463 13.474505 10.544046 10.554461 10.470598 32 H 8.299338 5.783224 5.418798 5.614546 6.129818 33 H 4.998355 5.999732 5.571271 2.733757 3.436551 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022214 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119176 7.677192 5.200578 5.084314 38 H 4.389065 10.812231 8.817689 7.140878 7.037305 39 H 6.743096 12.805303 10.473008 9.421049 9.308712 40 H 7.148502 11.603033 8.227714 9.034590 9.001415 41 H 4.958647 9.327611 5.952224 6.590138 6.592748 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922620 6.719988 3.883142 2.526594 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935826 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483510 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878073 17 C 5.171862 4.474295 4.550282 6.586846 13.652201 18 C 5.876931 4.697263 5.042641 6.827033 13.624273 19 C 5.854334 4.226515 4.602381 6.121901 12.871642 20 C 5.189081 3.492227 3.579963 5.031801 12.097841 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841305 4.853707 1.340050 8.896628 23 C 8.464713 7.974432 6.819444 2.304578 7.768995 24 C 8.872235 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331481 8.370361 2.436388 5.385378 26 C 11.290502 10.497967 9.456708 3.715767 4.829081 27 C 12.609330 11.719676 10.723705 4.856651 3.506385 28 C 13.016547 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893298 10.112867 4.213149 3.509164 30 C 10.800826 9.571886 8.762048 2.828604 4.830296 31 C 14.420515 13.253686 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588494 14.014621 34 H 4.277652 4.211283 3.686123 5.762603 13.109367 35 H 6.717971 5.603380 6.057387 7.740387 14.272625 36 H 6.272697 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872568 7.665644 3.341613 7.708175 38 H 11.137339 10.558515 9.431906 4.075382 5.628036 39 H 13.407433 12.625555 11.581720 5.820453 3.487425 40 H 12.668302 11.238220 10.563718 4.851493 3.491760 41 H 10.205717 8.824090 8.119709 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992081 43 H 3.978746 3.228537 2.077084 4.578322 11.842974 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769658 2.560710 1.565043 0.000000 16 C 4.338630 3.967126 3.593590 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837540 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064019 5.561360 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640563 4.728964 5.828513 24 C 9.024813 7.610190 5.689054 4.789557 5.745719 25 C 10.388014 9.035295 7.007980 6.158270 7.019678 26 C 11.497060 10.004204 8.128191 7.292209 8.227065 27 C 12.762677 11.326784 9.363273 8.551487 9.422400 28 C 13.026411 11.765655 9.620934 8.834877 9.575753 29 C 12.065291 10.961038 8.701244 7.931405 8.566804 30 C 10.722110 9.590843 7.360336 6.558349 7.236956 31 C 14.399844 13.173550 10.993112 10.229284 10.929361 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483175 3.737012 3.829955 2.795546 2.180507 35 H 6.035773 6.692344 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552523 5.674573 6.790134 38 H 11.470706 9.839942 8.172690 7.338901 8.365203 39 H 13.631158 12.112318 10.244829 9.439310 10.353811 40 H 12.455325 11.501173 9.152768 8.425727 8.940021 41 H 10.015941 9.046880 6.723192 5.946542 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670940 4.970330 4.256547 2.987649 22 C 4.474623 5.641424 6.060495 5.462006 4.277783 23 C 6.407857 7.592263 8.189995 7.757749 6.643657 24 C 6.517468 7.594287 7.959663 7.360601 6.286520 25 C 7.820772 8.806683 9.051016 8.393182 7.398454 26 C 8.937053 9.957535 10.296020 9.709519 8.708155 27 C 10.161830 11.118426 11.365225 10.735935 9.791811 28 C 10.402955 11.258903 11.334120 10.610906 9.747323 29 C 9.468058 10.261422 10.221461 9.425541 8.602033 30 C 8.144008 8.995802 9.024502 8.245402 7.352393 31 C 11.762118 12.569398 12.582949 11.841181 11.030541 32 H 4.994005 5.232321 5.484341 5.383681 5.082659 33 H 4.294103 5.439468 6.345962 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891405 2.682006 37 H 7.263317 8.452353 9.129294 8.769136 7.671560 38 H 8.978559 10.067104 10.544751 10.047110 9.003636 39 H 11.041020 12.020801 12.328426 11.742692 10.788422 40 H 9.887682 10.583956 10.403017 9.542590 8.809221 41 H 7.483447 8.268537 8.183011 7.328567 6.472436 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811436 9.860510 10.016240 11.359708 33 H 4.653271 5.286627 6.634089 7.234620 8.680102 34 H 3.870446 4.582420 6.217931 6.558618 7.926474 35 H 6.000602 7.046101 9.119510 8.855527 9.882835 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112921 5.920509 7.114291 43 H 2.777341 3.505473 5.240656 5.412074 6.726017 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749543 13.964537 12.959597 11.630842 33 H 9.535353 10.886253 11.441270 10.746808 9.377305 34 H 8.927077 10.207528 10.589841 9.768859 8.424970 35 H 11.122164 12.143735 12.059166 10.931337 9.791077 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268319 5.306644 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320600 9.469719 9.576155 8.553785 7.267133 43 H 7.738693 8.987933 9.342324 8.528648 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975930 5.211653 3.837771 0.000000 35 H 13.263205 6.136678 7.332019 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818789 37 H 6.600100 10.702229 7.246459 6.963591 10.042285 38 H 4.577257 12.504118 9.267405 8.838245 11.399821 39 H 2.671444 14.637281 11.605954 11.018115 13.107270 40 H 2.674208 13.299230 11.374067 10.289247 11.054640 41 H 4.595268 10.878921 8.945069 7.879072 8.937690 42 H 10.898834 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512170 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495619 10.404714 8.888839 43 H 3.319246 6.071370 7.702998 9.812194 9.057409 41 42 43 41 H 0.000000 42 H 6.523307 0.000000 43 H 6.685866 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277489257 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 2655. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3203 1119. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3032. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2683 2497. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000844 0.000000139 0.000000270 2 9 -0.000001279 -0.000001452 0.000000630 3 9 -0.000001302 -0.000000031 -0.000000526 4 8 0.000000073 -0.000000004 0.000000053 5 1 0.000000062 -0.000000363 0.000000320 6 7 -0.000000906 0.000000238 -0.000000577 7 7 -0.000001244 0.000000282 -0.000000735 8 7 -0.000000742 0.000000342 -0.000000630 9 7 0.000000391 0.000000168 0.000000030 10 7 0.000001732 0.000000441 0.000000345 11 6 -0.000001266 0.000000198 -0.000000678 12 6 -0.000000433 0.000000345 -0.000000429 13 6 -0.000000539 0.000000439 -0.000000549 14 6 -0.000000361 -0.000000011 -0.000000151 15 6 -0.000000832 -0.000000429 -0.000000014 16 6 -0.000000821 -0.000000756 0.000000272 17 6 -0.000001256 -0.000001073 0.000000374 18 6 -0.000001688 -0.000001109 0.000000198 19 6 -0.000001744 -0.000000774 -0.000000138 20 6 -0.000001248 -0.000000374 -0.000000183 21 6 -0.000000168 0.000000072 -0.000000167 22 6 0.000000341 0.000000066 0.000000090 23 6 0.000001272 0.000000174 0.000000346 24 6 0.000000902 0.000000196 0.000000243 25 6 0.000001103 0.000000274 0.000000246 26 6 0.000001628 0.000000335 0.000000404 27 6 0.000001786 0.000000412 0.000000453 28 6 0.000001431 0.000000334 0.000000295 29 6 0.000000895 0.000000268 0.000000178 30 6 0.000000752 0.000000201 0.000000104 31 6 0.000001603 0.000000411 0.000000353 32 1 -0.000001679 0.000000144 -0.000000819 33 1 -0.000000078 0.000000359 -0.000000324 34 1 -0.000000528 -0.000000763 0.000000403 35 1 -0.000002016 -0.000001418 0.000000313 36 1 -0.000000484 0.000000101 -0.000000269 37 1 0.000001645 0.000000202 0.000000514 38 1 0.000001916 0.000000334 0.000000520 39 1 0.000002205 0.000000432 0.000000570 40 1 0.000000614 0.000000267 0.000000043 41 1 0.000000328 0.000000179 -0.000000009 42 1 -0.000000773 0.000000523 -0.000000754 43 1 -0.000000137 0.000000677 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002205 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000012 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= -5.46D-12 DEPred=-3.11D-12 R= 1.76D+00 Trust test= 1.76D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.28160135D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 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2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 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0.05688 D81 0.06756 -0.00000 0.00000 -0.00002 -0.00002 0.06754 D82 -3.07372 -0.00000 0.00000 -0.00002 -0.00002 -3.07373 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.082565D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197585 5.351219 7.723074 2 9 0 -0.351445 7.412388 1.488955 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744504 5.923782 5.048024 5 1 0 1.798217 5.735784 4.992920 6 7 0 5.145897 6.096526 1.610930 7 7 0 4.904096 8.155169 2.515772 8 7 0 4.750341 7.200306 3.458159 9 7 0 1.890981 7.721232 8.747829 10 7 0 -0.116462 9.160990 15.935329 11 6 0 5.139596 7.442891 1.429932 12 6 0 4.892687 5.982993 2.900739 13 6 0 4.428731 7.546258 4.818429 14 6 0 2.933033 7.315287 5.139482 15 6 0 2.023391 8.094936 4.132477 16 6 0 1.200374 7.391782 3.247524 17 6 0 0.433759 8.101276 2.335457 18 6 0 0.406885 9.497971 2.325295 19 6 0 1.252950 10.178778 3.177283 20 6 0 2.057617 9.486813 4.038908 21 6 0 2.582352 7.838042 6.474528 22 6 0 2.215818 7.116936 7.596726 23 6 0 1.756138 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061406 6.429075 12.131476 27 6 0 0.705783 6.899093 13.385334 28 6 0 0.549584 8.275699 13.592401 29 6 0 0.753423 9.173305 12.535713 30 6 0 1.108314 8.692877 11.286399 31 6 0 0.182255 8.764377 14.884820 32 1 0 5.319718 7.913513 0.472836 33 1 0 4.804475 5.067715 3.467805 34 1 0 1.182468 6.309112 3.206037 35 1 0 -0.322596 9.997903 1.688771 36 1 0 2.599811 8.915537 6.602660 37 1 0 1.593525 4.616947 9.948375 38 1 0 1.182658 5.360137 11.993173 39 1 0 0.549762 6.207024 14.205483 40 1 0 0.632173 10.238556 12.699469 41 1 0 1.267612 9.378798 10.462041 42 1 0 4.684206 8.594217 4.960699 43 1 0 5.018562 6.927912 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043452 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653949 5.607054 4.196444 4.772310 7 N 6.504101 5.406180 3.606368 4.006898 4.651469 8 N 5.303318 5.472748 3.704693 2.860169 3.635292 9 N 2.600210 7.603625 4.751535 4.200939 4.248524 10 N 9.343998 14.553712 11.586848 11.713157 11.624730 11 C 7.254940 5.491443 4.846732 4.597254 5.174351 12 C 5.560362 5.615801 4.974265 3.037932 3.743538 13 C 4.270031 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633507 2.789473 2.479143 17 C 6.300819 1.344499 4.095220 4.176008 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631968 4.189152 2.863390 2.976873 23 C 1.686710 8.355094 6.609419 4.428839 4.357954 24 C 2.559289 8.494374 6.074201 4.894456 4.864182 25 C 3.990160 9.714678 7.077527 6.353436 6.299853 26 C 4.678321 10.780830 8.432083 7.298180 7.209891 27 C 6.056614 11.954290 9.446304 8.638192 8.542794 28 C 6.761471 12.167604 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095700 8.401743 8.354752 30 C 5.005045 9.988016 6.893928 7.018712 6.987721 31 C 8.185463 13.474491 10.544045 10.554461 10.470597 32 H 8.299338 5.783227 5.418800 5.614544 6.129814 33 H 4.998356 5.999738 5.571271 2.733757 3.436550 34 H 4.727753 2.553131 4.533223 2.445680 1.975045 35 H 8.022207 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119166 7.677192 5.200578 5.084313 38 H 4.389066 10.812206 8.817691 7.140879 7.037298 39 H 6.743096 12.805279 10.473009 9.421049 9.308707 40 H 7.148502 11.603033 8.227710 9.034590 9.001417 41 H 4.958647 9.327615 5.952221 6.590138 6.592752 42 H 4.932649 6.229567 2.322682 3.301710 4.062094 43 H 3.922625 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565081 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483512 3.303910 2.948105 4.632350 12.042539 16 C 4.463550 3.851724 3.561362 5.553272 12.878064 17 C 5.171867 4.474297 4.550285 6.586839 13.652189 18 C 5.876936 4.697266 5.042644 6.827026 13.624260 19 C 5.854339 4.226518 4.602384 6.121895 12.871632 20 C 5.189084 3.492228 3.579965 5.031798 12.097835 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841306 4.853709 1.340050 8.896628 23 C 8.464714 7.974434 6.819447 2.304577 7.768995 24 C 8.872236 8.023580 7.007090 1.339337 6.856052 25 C 10.294593 9.331484 8.370364 2.436388 5.385378 26 C 11.290506 10.497973 9.456715 3.715767 4.829081 27 C 12.609334 11.719682 10.723711 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893297 10.112867 4.213148 3.509164 30 C 10.800824 9.571885 8.762047 2.828603 4.830296 31 C 14.420517 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014623 34 H 4.277654 4.211283 3.686124 5.762598 13.109359 35 H 6.717977 5.603384 6.057391 7.740379 14.272608 36 H 6.272697 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872570 7.665647 3.341613 7.708177 38 H 11.137347 10.558524 9.431916 4.075383 5.628036 39 H 13.407439 12.625563 11.581729 5.820453 3.487425 40 H 12.668299 11.238217 10.563715 4.851492 3.491760 41 H 10.205712 8.824085 8.119704 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786080 11.992086 43 H 3.978746 3.228538 2.077084 4.578326 11.842980 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968773 4.736349 3.837539 2.399219 18 C 5.236753 5.727881 5.118608 4.366369 2.801340 19 C 5.064023 5.561364 4.439494 3.856486 2.418341 20 C 4.525811 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577741 2.567447 3.604793 23 C 8.823938 7.182669 5.640567 4.728964 5.828510 24 C 9.024814 7.610192 5.689058 4.789557 5.745715 25 C 10.388016 9.035297 7.007983 6.158270 7.019673 26 C 11.497064 10.004210 8.128199 7.292210 8.227058 27 C 12.762682 11.326789 9.363280 8.551487 9.422393 28 C 13.026413 11.765657 9.620938 8.834877 9.575748 29 C 12.065290 10.961037 8.701244 7.931404 8.566801 30 C 10.722109 9.590841 7.360334 6.558348 7.236953 31 C 14.399846 13.173552 10.993115 10.229284 10.929355 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483176 3.737016 3.829956 2.795546 2.180507 35 H 6.035779 6.692350 6.195194 5.450042 3.885440 36 H 5.947798 5.249886 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552526 5.674572 6.790130 38 H 11.470714 9.839950 8.172702 7.338903 8.365196 39 H 13.631164 12.112325 10.244839 9.439311 10.353803 40 H 12.455323 11.501170 9.152765 8.425726 8.940019 41 H 10.015937 9.046875 6.723186 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474619 5.641419 6.060491 5.462002 4.277781 23 C 6.407851 7.592255 8.189987 7.757743 6.643653 24 C 6.517462 7.594279 7.959654 7.360595 6.286516 25 C 7.820765 8.806673 9.051006 8.393174 7.398449 26 C 8.937041 9.957519 10.296004 9.709507 8.708149 27 C 10.161818 11.118410 11.365209 10.735923 9.791805 28 C 10.402947 11.258892 11.334107 10.610896 9.747317 29 C 9.468054 10.261416 10.221455 9.425535 8.602030 30 C 8.144005 8.995798 9.024497 8.245397 7.352389 31 C 11.762110 12.569386 12.582936 11.841171 11.030535 32 H 4.994006 5.232323 5.484346 5.383685 5.082661 33 H 4.294107 5.439473 6.345967 6.230626 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891403 2.682006 37 H 7.263311 8.452345 9.129286 8.769130 7.671557 38 H 8.978545 10.067084 10.544731 10.047097 9.003629 39 H 11.041006 12.020781 12.328406 11.742678 10.788415 40 H 9.887681 10.583954 10.403014 9.542587 8.809218 41 H 7.483449 8.268540 8.183012 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016241 11.359710 33 H 4.653271 5.286628 6.634090 7.234622 8.680103 34 H 3.870444 4.582416 6.217925 6.558612 7.926467 35 H 6.000600 7.046095 9.119500 8.855517 9.882823 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158388 6.875999 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112926 5.920514 7.114296 43 H 2.777341 3.505476 5.240662 5.412080 6.726023 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500426 13.749547 13.964539 12.959596 11.630841 33 H 9.535358 10.886258 11.441272 10.746807 9.377303 34 H 8.927066 10.207517 10.589833 9.768856 8.424967 35 H 11.122144 12.143714 12.059150 10.931329 9.791070 36 H 6.254357 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320610 9.469729 9.576160 8.553785 7.267132 43 H 7.738705 8.987945 9.342329 8.528647 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975923 5.211653 3.837776 0.000000 35 H 13.263189 6.136684 7.332024 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702229 7.246460 6.963585 10.042275 38 H 4.577257 12.504125 9.267414 8.838230 11.399797 39 H 2.671444 14.637287 11.605961 11.018101 13.107245 40 H 2.674208 13.299228 11.374063 10.289247 11.054636 41 H 4.595268 10.878917 8.945064 7.879075 8.937692 42 H 10.898839 4.583465 3.831372 4.534613 6.143608 43 H 10.716426 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109038 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495634 10.404727 8.888834 43 H 3.319245 6.071376 7.703017 9.812209 9.057404 41 42 43 41 H 0.000000 42 H 6.523300 0.000000 43 H 6.685857 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278530147 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000015 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1288. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1288. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2834 2589. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000900 0.000000101 0.000000281 2 9 -0.000001271 -0.000001445 0.000000645 3 9 -0.000001275 -0.000000004 -0.000000505 4 8 0.000000040 -0.000000083 0.000000080 5 1 0.000000111 -0.000000348 0.000000326 6 7 -0.000000805 0.000000239 -0.000000530 7 7 -0.000001252 0.000000270 -0.000000742 8 7 -0.000000720 0.000000357 -0.000000554 9 7 0.000000425 0.000000139 0.000000067 10 7 0.000001738 0.000000447 0.000000364 11 6 -0.000001317 0.000000214 -0.000000736 12 6 -0.000000534 0.000000316 -0.000000485 13 6 -0.000000473 0.000000412 -0.000000547 14 6 -0.000000346 0.000000015 -0.000000171 15 6 -0.000000839 -0.000000382 -0.000000040 16 6 -0.000000849 -0.000000750 0.000000248 17 6 -0.000001279 -0.000001116 0.000000360 18 6 -0.000001712 -0.000001117 0.000000185 19 6 -0.000001679 -0.000000736 -0.000000090 20 6 -0.000001313 -0.000000410 -0.000000241 21 6 -0.000000191 0.000000075 -0.000000105 22 6 0.000000290 0.000000120 0.000000017 23 6 0.000001206 0.000000187 0.000000373 24 6 0.000000925 0.000000198 0.000000202 25 6 0.000001101 0.000000238 0.000000260 26 6 0.000001635 0.000000317 0.000000427 27 6 0.000001803 0.000000350 0.000000439 28 6 0.000001431 0.000000359 0.000000306 29 6 0.000000897 0.000000293 0.000000125 30 6 0.000000726 0.000000253 0.000000129 31 6 0.000001589 0.000000408 0.000000343 32 1 -0.000001673 0.000000147 -0.000000812 33 1 -0.000000077 0.000000374 -0.000000332 34 1 -0.000000514 -0.000000763 0.000000401 35 1 -0.000002008 -0.000001413 0.000000300 36 1 -0.000000474 0.000000090 -0.000000277 37 1 0.000001650 0.000000216 0.000000516 38 1 0.000001927 0.000000349 0.000000523 39 1 0.000002210 0.000000431 0.000000571 40 1 0.000000613 0.000000264 0.000000040 41 1 0.000000326 0.000000175 -0.000000004 42 1 -0.000000790 0.000000518 -0.000000738 43 1 -0.000000150 0.000000697 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002210 RMS 0.000000773 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 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= -9.09D-13 DEPred=-1.08D-12 R= 8.40D-01 Trust test= 8.40D-01 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.31579766D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 -0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 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1.02222 D45 0.09491 0.00000 0.00000 0.00000 0.00000 0.09492 D46 -3.03436 -0.00000 0.00000 0.00000 0.00000 -3.03436 D47 -1.95968 0.00000 0.00000 0.00000 0.00000 -1.95968 D48 1.19423 0.00000 0.00000 0.00000 0.00000 1.19423 D49 2.22541 0.00000 0.00000 0.00000 0.00000 2.22541 D50 -0.90387 0.00000 0.00000 0.00000 0.00000 -0.90386 D51 -3.10682 0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 -0.00000 -0.00000 -0.02302 D54 3.05273 -0.00000 0.00000 -0.00000 -0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 -0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 -0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 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0.00001 0.06756 D82 -3.07373 0.00000 0.00000 0.00001 0.00001 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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=-7.719980D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197579 5.351219 7.723074 2 9 0 -0.351439 7.412394 1.488945 3 9 0 2.969389 10.153668 4.811160 4 8 0 2.744496 5.923782 5.048024 5 1 0 1.798210 5.735786 4.992919 6 7 0 5.145897 6.096524 1.610933 7 7 0 4.904099 8.155167 2.515776 8 7 0 4.750340 7.200303 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116454 9.160988 15.935333 11 6 0 5.139599 7.442889 1.429936 12 6 0 4.892683 5.982991 2.900741 13 6 0 4.428727 7.546255 4.818432 14 6 0 2.933028 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132475 16 6 0 1.200375 7.391785 3.247519 17 6 0 0.433764 8.101281 2.335449 18 6 0 0.406892 9.497975 2.325288 19 6 0 1.252956 10.178781 3.177278 20 6 0 2.057619 9.486814 4.038906 21 6 0 2.582347 7.838042 6.474528 22 6 0 2.215813 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061423 6.429076 12.131481 27 6 0 0.705802 6.899093 13.385340 28 6 0 0.549587 8.275698 13.592404 29 6 0 0.753409 9.173304 12.535712 30 6 0 1.108299 8.692876 11.286396 31 6 0 0.182261 8.764376 14.884823 32 1 0 5.319725 7.913512 0.472841 33 1 0 4.804468 5.067712 3.467806 34 1 0 1.182467 6.309115 3.206032 35 1 0 -0.322585 9.997909 1.688760 36 1 0 2.599807 8.915537 6.602659 37 1 0 1.593519 4.616948 9.948375 38 1 0 1.182689 5.360139 11.993181 39 1 0 0.549795 6.207025 14.205492 40 1 0 0.632148 10.238553 12.699465 41 1 0 1.267584 9.378796 10.462036 42 1 0 4.684204 8.594212 4.960704 43 1 0 5.018555 6.927907 5.499764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043457 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653945 5.607054 4.196445 4.772312 7 N 6.504100 5.406179 3.606368 4.006899 4.651471 8 N 5.303316 5.472745 3.704693 2.860170 3.635293 9 N 2.600210 7.603632 4.751535 4.200939 4.248524 10 N 9.343997 14.553725 11.586849 11.713157 11.624731 11 C 7.254939 5.491440 4.846731 4.597256 5.174353 12 C 5.560361 5.615797 4.974265 3.037933 3.743539 13 C 4.270029 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176008 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697904 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770325 6.631972 4.189152 2.863390 2.976874 23 C 1.686710 8.355102 6.609419 4.428839 4.357955 24 C 2.559289 8.494383 6.074201 4.894456 4.864183 25 C 3.990160 9.714688 7.077528 6.353435 6.299854 26 C 4.678320 10.780847 8.432083 7.298179 7.209894 27 C 6.056614 11.954307 9.446303 8.638191 8.542797 28 C 6.761471 12.167615 9.300132 9.129927 9.053251 29 C 6.313117 11.240665 8.095702 8.401743 8.354751 30 C 5.005045 9.988019 6.893929 7.018712 6.987719 31 C 8.185463 13.474503 10.544046 10.554461 10.470598 32 H 8.299338 5.783224 5.418799 5.614546 6.129817 33 H 4.998354 5.999733 5.571271 2.733757 3.436550 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119175 7.677192 5.200578 5.084314 38 H 4.389066 10.812228 8.817689 7.140878 7.037304 39 H 6.743096 12.805300 10.473008 9.421049 9.308712 40 H 7.148502 11.603033 8.227713 9.034590 9.001415 41 H 4.958647 9.327612 5.952224 6.590138 6.592749 42 H 4.932647 6.229567 2.322683 3.301710 4.062094 43 H 3.922621 6.719988 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042544 16 C 4.463548 3.851723 3.561360 5.553277 12.878071 17 C 5.171863 4.474295 4.550283 6.586845 13.652199 18 C 5.876932 4.697264 5.042642 6.827032 13.624271 19 C 5.854336 4.226516 4.602382 6.121900 12.871641 20 C 5.189082 3.492227 3.579964 5.031800 12.097840 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853708 1.340050 8.896628 23 C 8.464713 7.974432 6.819445 2.304578 7.768995 24 C 8.872235 8.023578 7.007088 1.339337 6.856052 25 C 10.294592 9.331482 8.370361 2.436388 5.385378 26 C 11.290502 10.497968 9.456709 3.715767 4.829081 27 C 12.609330 11.719677 10.723706 4.856651 3.506385 28 C 13.016547 11.902436 11.022960 5.057337 2.591653 29 C 12.170099 10.893298 10.112867 4.213149 3.509164 30 C 10.800825 9.571886 8.762048 2.828604 4.830296 31 C 14.420515 13.253687 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588493 14.014621 34 H 4.277652 4.211283 3.686123 5.762602 13.109366 35 H 6.717973 5.603381 6.057388 7.740386 14.272622 36 H 6.272698 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872568 7.665644 3.341613 7.708175 38 H 11.137340 10.558517 9.431907 4.075382 5.628036 39 H 13.407433 12.625556 11.581721 5.820453 3.487425 40 H 12.668302 11.238220 10.563718 4.851492 3.491760 41 H 10.205716 8.824089 8.119708 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786078 11.992082 43 H 3.978746 3.228537 2.077084 4.578323 11.842975 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769659 2.560710 1.565043 0.000000 16 C 4.338630 3.967127 3.593590 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837539 2.399219 18 C 5.236750 5.727878 5.118607 4.366369 2.801340 19 C 5.064020 5.561362 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689055 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497060 10.004205 8.128192 7.292210 8.227064 27 C 12.762678 11.326784 9.363274 8.551487 9.422399 28 C 13.026411 11.765655 9.620935 8.834877 9.575752 29 C 12.065291 10.961038 8.701244 7.931404 8.566804 30 C 10.722110 9.590843 7.360336 6.558349 7.236955 31 C 14.399844 13.173550 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483174 3.737012 3.829955 2.795546 2.180507 35 H 6.035775 6.692346 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552523 5.674573 6.790133 38 H 11.470707 9.839942 8.172691 7.338901 8.365202 39 H 13.631159 12.112319 10.244830 9.439310 10.353810 40 H 12.455325 11.501173 9.152768 8.425727 8.940021 41 H 10.015940 9.046879 6.723191 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970329 4.256547 2.987648 22 C 4.474623 5.641423 6.060495 5.462005 4.277783 23 C 6.407856 7.592262 8.189994 7.757748 6.643656 24 C 6.517467 7.594286 7.959661 7.360600 6.286519 25 C 7.820771 8.806681 9.051014 8.393180 7.398453 26 C 8.937052 9.957533 10.296018 9.709517 8.708154 27 C 10.161828 11.118424 11.365223 10.735933 9.791810 28 C 10.402954 11.258901 11.334118 10.610904 9.747322 29 C 9.468057 10.261421 10.221460 9.425540 8.602033 30 C 8.144008 8.995801 9.024501 8.245401 7.352392 31 C 11.762117 12.569397 12.582947 11.841180 11.030540 32 H 4.994005 5.232321 5.484342 5.383682 5.082660 33 H 4.294104 5.439469 6.345963 6.230624 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263316 8.452352 9.129293 8.769135 7.671559 38 H 8.978557 10.067101 10.544748 10.047108 9.003635 39 H 11.041018 12.020798 12.328424 11.742690 10.788421 40 H 9.887682 10.583955 10.403016 9.542590 8.809221 41 H 7.483447 8.268538 8.183011 7.328566 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811436 9.860510 10.016240 11.359709 33 H 4.653271 5.286627 6.634088 7.234620 8.680101 34 H 3.870445 4.582419 6.217930 6.558617 7.926473 35 H 6.000602 7.046100 9.119508 8.855526 9.882833 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112922 5.920510 7.114292 43 H 2.777341 3.505473 5.240657 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749544 13.964537 12.959597 11.630842 33 H 9.535353 10.886253 11.441270 10.746808 9.377304 34 H 8.927076 10.207527 10.589840 9.768859 8.424969 35 H 11.122161 12.143732 12.059163 10.931336 9.791075 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320602 9.469721 9.576156 8.553786 7.267133 43 H 7.738694 8.987935 9.342324 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975929 5.211653 3.837772 0.000000 35 H 13.263203 6.136680 7.332020 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818789 37 H 6.600100 10.702228 7.246458 6.963590 10.042283 38 H 4.577257 12.504119 9.267406 8.838243 11.399818 39 H 2.671444 14.637282 11.605954 11.018113 13.107266 40 H 2.674208 13.299230 11.374066 10.289247 11.054639 41 H 4.595268 10.878921 8.945068 7.879073 8.937690 42 H 10.898835 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332076 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495621 10.404716 8.888838 43 H 3.319246 6.071371 7.703001 9.812196 9.057408 41 42 43 41 H 0.000000 42 H 6.523306 0.000000 43 H 6.685864 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168472 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277623234 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000013 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2834 2589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2506 1725. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000833 0.000000140 0.000000374 2 9 -0.000001301 -0.000001482 0.000000597 3 9 -0.000001307 -0.000000011 -0.000000522 4 8 0.000000007 -0.000000059 0.000000056 5 1 0.000000129 -0.000000344 0.000000316 6 7 -0.000000874 0.000000242 -0.000000563 7 7 -0.000001243 0.000000293 -0.000000742 8 7 -0.000000739 0.000000338 -0.000000590 9 7 0.000000406 -0.000000012 0.000000020 10 7 0.000001732 0.000000446 0.000000356 11 6 -0.000001286 0.000000193 -0.000000704 12 6 -0.000000462 0.000000323 -0.000000442 13 6 -0.000000491 0.000000445 -0.000000511 14 6 -0.000000408 -0.000000008 -0.000000009 15 6 -0.000000764 -0.000000494 0.000000029 16 6 -0.000000816 -0.000000724 0.000000267 17 6 -0.000001309 -0.000001232 0.000000369 18 6 -0.000001860 -0.000001426 0.000000019 19 6 -0.000001648 0.000000023 -0.000000045 20 6 -0.000001122 -0.000000691 -0.000000080 21 6 -0.000000227 0.000000039 -0.000000035 22 6 0.000000360 0.000000207 0.000000010 23 6 0.000001274 0.000000209 0.000000271 24 6 0.000000929 0.000000293 0.000000141 25 6 0.000001107 0.000000233 0.000000244 26 6 0.000001630 0.000000336 0.000000396 27 6 0.000001788 0.000000402 0.000000436 28 6 0.000001427 0.000000361 0.000000304 29 6 0.000000901 0.000000261 0.000000171 30 6 0.000000743 0.000000220 0.000000129 31 6 0.000001611 0.000000390 0.000000305 32 1 -0.000001680 0.000000149 -0.000000820 33 1 -0.000000076 0.000000369 -0.000000330 34 1 -0.000000525 -0.000000767 0.000000401 35 1 -0.000002052 -0.000001357 0.000000271 36 1 -0.000000477 0.000000017 -0.000000290 37 1 0.000001656 0.000000253 0.000000482 38 1 0.000001900 0.000000362 0.000000523 39 1 0.000002190 0.000000435 0.000000559 40 1 0.000000632 0.000000251 0.000000041 41 1 0.000000341 0.000000168 0.000000009 42 1 -0.000000774 0.000000508 -0.000000763 43 1 -0.000000155 0.000000704 -0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002190 RMS 0.000000778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000486 RMS 0.000000061 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 Trust test= 0.00D+00 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.32670034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 -0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 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0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00001 0.00001 3.13474 D5 -2.86811 0.00000 0.00000 0.00001 0.00001 -2.86810 D6 -0.76748 0.00000 0.00000 0.00001 0.00001 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29821 D8 0.00252 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0.00000 -0.00000 -0.00000 0.00938 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D29 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 -0.00000 -0.00000 1.14619 D31 -0.96776 0.00000 0.00000 -0.00000 -0.00000 -0.96776 D32 -3.01125 0.00000 0.00000 0.00000 0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 -0.00000 -0.00000 -3.04700 D34 1.12223 -0.00000 0.00000 -0.00000 -0.00000 1.12223 D35 -0.92126 0.00000 0.00000 0.00000 0.00000 -0.92126 D36 -0.95802 -0.00000 0.00000 -0.00000 -0.00000 -0.95802 D37 -3.07197 0.00000 0.00000 -0.00000 -0.00000 -3.07197 D38 1.16773 0.00000 0.00000 0.00000 0.00000 1.16773 D39 -0.04576 0.00000 0.00000 0.00000 0.00000 -0.04576 D40 -3.12752 -0.00000 0.00000 0.00000 0.00000 -3.12752 D41 1.99850 0.00000 0.00000 0.00000 0.00000 1.99851 D42 -1.08325 -0.00000 0.00000 0.00000 0.00000 -1.08325 D43 -2.17921 0.00000 0.00000 0.00000 0.00000 -2.17920 D44 1.02222 -0.00000 0.00000 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0.06756 -0.00000 0.00000 -0.00006 -0.00006 0.06750 D82 -3.07372 -0.00000 0.00000 -0.00006 -0.00006 -3.07378 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00001 -0.00001 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00001 0.00001 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00414 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 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=-1.238309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197601 5.351219 7.723076 2 9 0 -0.351458 7.412367 1.488976 3 9 0 2.969381 10.153668 4.811156 4 8 0 2.744523 5.923781 5.048027 5 1 0 1.798238 5.735778 4.992922 6 7 0 5.145899 6.096536 1.610924 7 7 0 4.904089 8.155179 2.515763 8 7 0 4.750345 7.200316 3.458153 9 7 0 1.890988 7.721232 8.747829 10 7 0 -0.116475 9.160994 15.935321 11 6 0 5.139589 7.442900 1.429923 12 6 0 4.892696 5.983003 2.900734 13 6 0 4.428738 7.546268 4.818424 14 6 0 2.933043 7.315288 5.139483 15 6 0 2.023392 8.094930 4.132483 16 6 0 1.200373 7.391771 3.247536 17 6 0 0.433748 8.101260 2.335473 18 6 0 0.406865 9.497955 2.325311 19 6 0 1.252932 10.178769 3.177292 20 6 0 2.057609 9.486807 4.038912 21 6 0 2.582364 7.838042 6.474530 22 6 0 2.215830 7.116935 7.596727 23 6 0 1.756148 5.499255 9.344247 24 6 0 1.640012 6.842447 9.726895 25 6 0 1.265421 7.317473 11.067663 26 6 0 1.061356 6.429073 12.131461 27 6 0 0.705729 6.899092 13.385319 28 6 0 0.549577 8.275702 13.592396 29 6 0 0.753467 9.173311 12.535721 30 6 0 1.108361 8.692881 11.286407 31 6 0 0.182245 8.764380 14.884814 32 1 0 5.319703 7.913522 0.472826 33 1 0 4.804493 5.067725 3.467802 34 1 0 1.182471 6.309101 3.206049 35 1 0 -0.322623 9.997882 1.688791 36 1 0 2.599821 8.915536 6.602660 37 1 0 1.593539 4.616947 9.948376 38 1 0 1.182568 5.360132 11.993150 39 1 0 0.549668 6.207020 14.205458 40 1 0 0.632254 10.238564 12.699485 41 1 0 1.267697 9.378805 10.462059 42 1 0 4.684208 8.594228 4.960691 43 1 0 5.018576 6.927926 5.499753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043439 0.000000 3 F 5.669077 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785879 4.439569 4.574098 0.966353 0.000000 6 N 6.826886 5.653956 5.607053 4.196443 4.772305 7 N 6.504105 5.406185 3.606367 4.006897 4.651466 8 N 5.303323 5.472752 3.704691 2.860169 3.635289 9 N 2.600209 7.603612 4.751533 4.200938 4.248524 10 N 9.343998 14.553687 11.586844 11.713156 11.624730 11 C 7.254943 5.491449 4.846730 4.597253 5.174345 12 C 5.560367 5.615807 4.974263 3.037931 3.743534 13 C 4.270037 5.826957 2.988027 2.349843 3.198102 14 C 3.327671 4.911576 2.857537 1.407194 1.950414 15 C 4.522241 3.618553 2.365142 2.464171 2.521240 16 C 5.018842 2.345450 3.633507 2.789473 2.479138 17 C 6.300807 1.344499 4.095220 4.176009 3.810430 18 C 7.038325 2.371536 3.629859 5.064834 4.817265 19 C 6.697894 3.616277 2.369882 4.881538 4.830532 20 C 5.540375 4.075423 1.368354 3.766340 3.879128 21 C 2.809128 5.800366 2.877275 2.392823 2.688779 22 C 1.770325 6.631958 4.189151 2.863390 2.976874 23 C 1.686710 8.355075 6.609418 4.428839 4.357952 24 C 2.559288 8.494356 6.074199 4.894456 4.864181 25 C 3.990160 9.714657 7.077525 6.353435 6.299852 26 C 4.678320 10.780788 8.432083 7.298179 7.209882 27 C 6.056614 11.954249 9.446303 8.638191 8.542786 28 C 6.761472 12.167580 9.300128 9.129927 9.053250 29 C 6.313117 11.240656 8.095694 8.401744 8.354759 30 C 5.005045 9.988015 6.893922 7.018712 6.987728 31 C 8.185463 13.474466 10.544042 10.554461 10.470597 32 H 8.299340 5.783233 5.418799 5.614543 6.129809 33 H 4.998361 5.999744 5.571270 2.733756 3.436547 34 H 4.727743 2.553130 4.533223 2.445681 1.975039 35 H 8.022195 2.593385 4.539904 6.106566 5.794900 36 H 3.757854 6.092564 2.208853 3.374674 3.653034 37 H 2.419918 9.119146 7.677190 5.200577 5.084310 38 H 4.389066 10.812149 8.817693 7.140878 7.037283 39 H 6.743096 12.805225 10.473009 9.421048 9.308696 40 H 7.148503 11.603042 8.227703 9.034591 9.001428 41 H 4.958648 9.327634 5.952213 6.590140 6.592767 42 H 4.932656 6.229569 2.322680 3.301711 4.062093 43 H 3.922636 6.719991 3.883139 2.526595 3.471121 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010587 6.935830 6.035557 0.000000 10 N 15.565084 14.363226 13.535506 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523679 12 C 1.319322 2.206055 1.346414 6.798545 14.321030 13 C 3.592228 2.428781 1.439948 4.680920 12.118239 14 C 4.339680 3.387381 2.478443 3.777675 11.369094 15 C 4.483513 3.303911 2.948106 4.632343 12.042530 16 C 4.463554 3.851727 3.561365 5.553262 12.878049 17 C 5.171872 4.474300 4.550289 6.586827 13.652167 18 C 5.876941 4.697269 5.042648 6.827013 13.624237 19 C 5.854343 4.226522 4.602387 6.121886 12.871614 20 C 5.189085 3.492229 3.579965 5.031791 12.097825 21 C 5.767081 4.600306 3.769001 2.378978 9.926757 22 C 6.742133 5.841308 4.853711 1.340050 8.896628 23 C 8.464718 7.974438 6.819452 2.304577 7.768996 24 C 8.872239 8.023584 7.007095 1.339337 6.856053 25 C 10.294597 9.331487 8.370369 2.436388 5.385378 26 C 11.290518 10.497985 9.456730 3.715768 4.829081 27 C 12.609345 11.719694 10.723725 4.856651 3.506385 28 C 13.016552 11.902441 11.022967 5.057336 2.591653 29 C 12.170094 10.893292 10.112862 4.213147 3.509165 30 C 10.800819 9.571879 8.762041 2.828601 4.830296 31 C 14.420520 13.253692 12.404935 6.455272 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437670 33 H 2.150118 3.232440 2.133300 6.588497 14.014629 34 H 4.277659 4.211287 3.686129 5.762589 13.109345 35 H 6.717983 5.603388 6.057395 7.740364 14.272579 36 H 6.272696 4.752949 4.177878 2.555495 9.723017 37 H 9.182677 8.872574 7.665652 3.341612 7.708179 38 H 11.137365 10.558545 9.431940 4.075385 5.628035 39 H 13.407454 12.625580 11.581748 5.820454 3.487425 40 H 12.668290 11.238205 10.563704 4.851490 3.491761 41 H 10.205701 8.824071 8.119689 2.464675 5.649777 42 H 4.203875 2.493749 2.050607 4.786085 11.992093 43 H 3.978746 3.228538 2.077084 4.578333 11.842990 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176081 3.769661 2.560710 1.565043 0.000000 16 C 4.338635 3.967134 3.593592 2.566605 1.398186 17 C 4.837189 4.968778 4.736350 3.837539 2.399219 18 C 5.236758 5.727886 5.118609 4.366369 2.801340 19 C 5.064027 5.561368 4.439495 3.856487 2.418343 20 C 4.525812 4.648635 3.161579 2.587111 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421492 22 C 6.832575 5.523021 3.577744 2.567447 3.604788 23 C 8.823941 7.182675 5.640574 4.728963 5.828502 24 C 9.024817 7.610196 5.689064 4.789557 5.745707 25 C 10.388019 9.035302 7.007989 6.158270 7.019665 26 C 11.497075 10.004223 8.128217 7.292211 8.227044 27 C 12.762692 11.326802 9.363296 8.551488 9.422380 28 C 13.026416 11.765662 9.620943 8.834876 9.575739 29 C 12.065285 10.961034 8.701239 7.931401 8.566798 30 C 10.722104 9.590837 7.360328 6.558346 7.236951 31 C 14.399848 13.173556 10.993121 10.229283 10.929346 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164168 34 H 4.483180 3.737021 3.829959 2.795547 2.180507 35 H 6.035785 6.692355 6.195196 5.450042 3.885440 36 H 5.947797 5.249885 2.898851 2.193791 2.665979 37 H 9.650104 7.900621 6.552533 5.674571 6.790122 38 H 11.470732 9.839973 8.172730 7.338906 8.365178 39 H 13.631179 12.112343 10.244861 9.439312 10.353786 40 H 12.455313 11.501160 9.152752 8.425722 8.940020 41 H 10.015924 9.046863 6.723168 5.946536 6.502534 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788379 2.386581 1.380294 0.000000 20 C 2.397980 2.731002 2.379392 1.367006 0.000000 21 C 3.538721 4.670934 4.970324 4.256544 2.987646 22 C 4.474612 5.641410 6.060481 5.461996 4.277777 23 C 6.407838 7.592239 8.189971 7.757732 6.643646 24 C 6.517449 7.594262 7.959638 7.360583 6.286508 25 C 7.820751 8.806654 9.050986 8.393160 7.398441 26 C 8.937015 9.957484 10.295969 9.709483 8.708135 27 C 10.161793 11.118376 11.365174 10.735898 9.791791 28 C 10.402933 11.258871 11.334085 10.610880 9.747308 29 C 9.468051 10.261412 10.221448 9.425529 8.602025 30 C 8.144004 8.995796 9.024494 8.245393 7.352386 31 C 11.762095 12.569365 12.582913 11.841154 11.030525 32 H 4.994009 5.232328 5.484351 5.383689 5.082662 33 H 4.294111 5.439478 6.345971 6.230630 5.234484 34 H 1.083613 2.128457 3.397949 3.870417 3.399610 35 H 3.397208 2.141838 1.089605 2.175025 3.383751 36 H 3.941723 4.854257 4.841899 3.891402 2.682005 37 H 7.263297 8.452328 9.129269 8.769119 7.671549 38 H 8.978510 10.067038 10.544686 10.047067 9.003613 39 H 11.040974 12.020737 12.328363 11.742649 10.788398 40 H 9.887685 10.583960 10.403018 9.542587 8.809217 41 H 7.483460 8.268555 8.183025 7.328573 6.472437 42 H 4.064223 5.020080 5.104666 4.179107 2.923251 43 H 4.457164 5.692981 6.160358 5.490162 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806476 3.604288 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019248 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415375 6.329865 5.216439 4.264430 2.793727 29 C 6.470382 5.546246 4.968859 3.756113 2.421038 30 C 5.104664 4.162191 3.793529 2.477667 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223440 32 H 6.596906 7.811436 9.860513 10.016243 11.359712 33 H 4.653271 5.286630 6.634096 7.234627 8.680109 34 H 3.870443 4.582410 6.217912 6.558600 7.926454 35 H 6.000596 7.046085 9.119482 8.855498 9.882800 36 H 1.085226 2.090594 4.460836 3.870372 4.926528 37 H 4.839508 3.488186 1.081611 2.236977 2.941650 38 H 6.209238 4.845877 2.713860 2.746347 2.166696 39 H 8.158390 6.875999 5.058448 4.652971 3.404579 40 H 6.950935 6.187925 5.914542 4.624443 3.405366 41 H 4.472436 3.771623 4.066816 2.666870 2.148453 42 H 2.698383 3.901790 6.112933 5.920521 7.114304 43 H 2.777343 3.505482 5.240675 5.412091 6.726034 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500436 13.749556 13.964541 12.959591 11.630836 33 H 9.535373 10.886271 11.441278 10.746804 9.377299 34 H 8.927040 10.207492 10.589820 9.768854 8.424968 35 H 11.122103 12.143672 12.059124 10.931321 9.791066 36 H 6.254359 7.325168 7.312270 6.219057 4.920519 37 H 2.886674 4.220067 5.268323 5.306649 4.317287 38 H 1.084647 2.129297 3.385087 3.875415 3.407670 39 H 2.147694 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320631 9.469748 9.576166 8.553779 7.267124 43 H 7.738734 8.987971 9.342340 8.528642 7.203486 31 32 33 34 35 31 C 0.000000 32 H 15.323930 0.000000 33 H 12.859961 4.163398 0.000000 34 H 11.975909 5.211656 3.837782 0.000000 35 H 13.263161 6.136691 7.332029 4.263155 0.000000 36 H 8.629112 6.780610 5.430798 4.509917 5.818786 37 H 6.600104 10.702231 7.246466 6.963571 10.042255 38 H 4.577256 12.504142 9.267438 8.838194 11.399743 39 H 2.671444 14.637300 11.605980 11.018069 13.107192 40 H 2.674208 13.299217 11.374055 10.289253 11.054641 41 H 4.595267 10.878905 8.945052 7.879088 8.937707 42 H 10.898845 4.583465 3.831372 4.534615 6.143609 43 H 10.716437 5.131479 2.763152 4.512175 7.244065 36 37 38 39 40 36 H 0.000000 37 H 5.539340 0.000000 38 H 6.611118 2.214119 0.000000 39 H 8.327167 4.662697 2.451956 0.000000 40 H 6.541635 6.332081 4.959925 4.304430 0.000000 41 H 4.109030 4.800556 4.301304 4.958711 2.479727 42 H 2.672821 7.088582 8.495666 10.404753 8.888819 43 H 3.319243 6.071388 7.703060 9.812244 9.057388 41 42 43 41 H 0.000000 42 H 6.523278 0.000000 43 H 6.685834 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168466 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5281391894 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2717 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3025 2918. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 4 cycles NFock= 4 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 0.000000944 0.000000009 0.000000266 2 9 -0.000001220 -0.000001400 0.000000709 3 9 -0.000001286 -0.000000015 -0.000000525 4 8 0.000000101 -0.000000150 0.000000091 5 1 0.000000051 -0.000000359 0.000000325 6 7 -0.000000748 0.000000226 -0.000000412 7 7 -0.000001252 0.000000306 -0.000000804 8 7 -0.000000698 0.000000351 -0.000000505 9 7 0.000000407 0.000000215 0.000000172 10 7 0.000001753 0.000000438 0.000000335 11 6 -0.000001359 0.000000268 -0.000000737 12 6 -0.000000599 0.000000243 -0.000000599 13 6 -0.000000479 0.000000378 -0.000000614 14 6 -0.000000251 0.000000124 -0.000000256 15 6 -0.000000834 -0.000000325 -0.000000036 16 6 -0.000000907 -0.000000833 0.000000224 17 6 -0.000001342 -0.000000969 0.000000256 18 6 -0.000001590 -0.000000887 0.000000348 19 6 -0.000001775 -0.000001297 -0.000000196 20 6 -0.000001387 -0.000000136 -0.000000323 21 6 -0.000000162 0.000000053 -0.000000211 22 6 0.000000232 0.000000069 0.000000069 23 6 0.000001148 0.000000229 0.000000428 24 6 0.000000939 0.000000105 0.000000263 25 6 0.000001099 0.000000229 0.000000259 26 6 0.000001657 0.000000346 0.000000349 27 6 0.000001847 0.000000109 0.000000399 28 6 0.000001458 0.000000318 0.000000243 29 6 0.000000929 0.000000432 -0.000000083 30 6 0.000000735 0.000000180 0.000000076 31 6 0.000001480 0.000000535 0.000000675 32 1 -0.000001665 0.000000149 -0.000000801 33 1 -0.000000078 0.000000374 -0.000000326 34 1 -0.000000495 -0.000000787 0.000000406 35 1 -0.000001934 -0.000001467 0.000000343 36 1 -0.000000475 0.000000190 -0.000000277 37 1 0.000001648 0.000000226 0.000000511 38 1 0.000001954 0.000000365 0.000000549 39 1 0.000002224 0.000000431 0.000000627 40 1 0.000000574 0.000000322 0.000000071 41 1 0.000000295 0.000000184 0.000000000 42 1 -0.000000800 0.000000545 -0.000000714 43 1 -0.000000142 0.000000679 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002224 RMS 0.000000780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000070 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= 1.36D-11 DEPred=-1.24D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-6.03010182D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36092 0.63908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 -0.00000 0.00000 3.18742 R3 2.54074 -0.00000 -0.00000 0.00000 -0.00000 2.54074 R4 2.58582 0.00000 -0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 -0.00000 0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 -0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 -0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 -0.00000 0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 0.00000 2.19575 R16 2.04402 -0.00000 -0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 0.00000 2.06531 R21 2.95750 0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 0.00000 2.78925 R23 2.64219 0.00000 -0.00000 0.00000 -0.00000 2.64219 R24 2.63700 0.00000 -0.00000 0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 -0.00000 0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 -0.00000 0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 -0.00000 0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 -0.00000 0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 -0.00000 0.00000 -0.00000 2.58327 R31 2.61416 0.00000 0.00000 -0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R33 2.64836 -0.00000 -0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 0.00000 0.00000 -0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 -0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 -0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 A1 1.55455 0.00000 -0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 -0.00000 0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 0.00000 1.78530 A5 1.91596 -0.00000 -0.00000 0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 -0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 -0.00000 0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 -0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 -0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 0.00000 -0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 -0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 -0.00000 0.00000 -0.00000 1.88380 A20 1.91422 0.00000 -0.00000 0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 -0.00000 0.00000 -0.00000 1.83762 A22 1.95295 0.00000 -0.00000 0.00000 0.00000 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3.13971 -0.00000 0.00000 -0.00000 0.00000 3.13971 D60 -0.06140 0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 0.00000 0.00000 -0.00000 0.00000 0.06133 D62 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 0.00000 -0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 -0.00000 -0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 0.00000 -0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 -0.00000 -0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 -0.00000 -0.00000 0.00000 -0.00000 -0.04026 D68 3.03535 0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 -0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08478 0.00000 -0.00000 -0.00000 -0.00000 0.08478 D72 -3.11467 -0.00000 -0.00000 -0.00000 -0.00000 -3.11467 D73 -3.06895 0.00000 0.00000 -0.00000 0.00000 -3.06895 D74 0.01479 0.00000 -0.00000 -0.00000 -0.00000 0.01479 D75 0.00538 0.00000 0.00000 0.00000 0.00000 0.00538 D76 3.13654 0.00000 -0.00000 0.00000 -0.00000 3.13654 D77 -3.12867 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-0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D97 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13899 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 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 -0.00000 0.00000 -0.00000 -0.00007 D103 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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=-2.124287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197586 5.351219 7.723075 2 9 0 -0.351445 7.412384 1.488956 3 9 0 2.969386 10.153667 4.811159 4 8 0 2.744506 5.923782 5.048025 5 1 0 1.798220 5.735783 4.992919 6 7 0 5.145898 6.096529 1.610930 7 7 0 4.904095 8.155172 2.515772 8 7 0 4.750342 7.200308 3.458159 9 7 0 1.890981 7.721232 8.747829 10 7 0 -0.116461 9.160990 15.935329 11 6 0 5.139596 7.442893 1.429932 12 6 0 4.892688 5.982995 2.900738 13 6 0 4.428731 7.546260 4.818429 14 6 0 2.933033 7.315287 5.139483 15 6 0 2.023391 8.094934 4.132477 16 6 0 1.200374 7.391780 3.247525 17 6 0 0.433758 8.101273 2.335458 18 6 0 0.406883 9.497968 2.325296 19 6 0 1.252948 10.178777 3.177283 20 6 0 2.057615 9.486811 4.038908 21 6 0 2.582352 7.838042 6.474529 22 6 0 2.215819 7.116936 7.596726 23 6 0 1.756138 5.499256 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061399 6.429075 12.131474 27 6 0 0.705776 6.899093 13.385332 28 6 0 0.549584 8.275699 13.592401 29 6 0 0.753430 9.173306 12.535715 30 6 0 1.108321 8.692878 11.286400 31 6 0 0.182255 8.764377 14.884820 32 1 0 5.319718 7.913516 0.472836 33 1 0 4.804476 5.067717 3.467804 34 1 0 1.182469 6.309109 3.206038 35 1 0 -0.322598 9.997899 1.688770 36 1 0 2.599811 8.915536 6.602660 37 1 0 1.593526 4.616948 9.948375 38 1 0 1.182645 5.360136 11.993169 39 1 0 0.549749 6.207023 14.205479 40 1 0 0.632186 10.238557 12.699472 41 1 0 1.267625 9.378800 10.462044 42 1 0 4.684205 8.594218 4.960699 43 1 0 5.018563 6.927914 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043451 0.000000 3 F 5.669077 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439573 4.574098 0.966353 0.000000 6 N 6.826883 5.653949 5.607053 4.196445 4.772309 7 N 6.504102 5.406181 3.606368 4.006899 4.651469 8 N 5.303319 5.472748 3.704692 2.860170 3.635292 9 N 2.600210 7.603625 4.751534 4.200938 4.248525 10 N 9.343998 14.553712 11.586847 11.713156 11.624731 11 C 7.254941 5.491443 4.846731 4.597255 5.174350 12 C 5.560363 5.615800 4.974264 3.037932 3.743537 13 C 4.270032 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950414 15 C 4.522246 3.618553 2.365142 2.464171 2.521241 16 C 5.018851 2.345450 3.633507 2.789473 2.479142 17 C 6.300818 1.344499 4.095220 4.176009 3.810433 18 C 7.038335 2.371536 3.629859 5.064834 4.817268 19 C 6.697901 3.616277 2.369882 4.881538 4.830534 20 C 5.540379 4.075424 1.368355 3.766340 3.879129 21 C 2.809128 5.800370 2.877275 2.392822 2.688778 22 C 1.770325 6.631967 4.189151 2.863390 2.976874 23 C 1.686710 8.355092 6.609418 4.428839 4.357955 24 C 2.559288 8.494373 6.074200 4.894456 4.864183 25 C 3.990160 9.714677 7.077526 6.353435 6.299854 26 C 4.678320 10.780826 8.432082 7.298179 7.209890 27 C 6.056614 11.954286 9.446303 8.638191 8.542794 28 C 6.761471 12.167603 9.300130 9.129926 9.053251 29 C 6.313117 11.240662 8.095699 8.401743 8.354755 30 C 5.005045 9.988018 6.893926 7.018712 6.987723 31 C 8.185463 13.474491 10.544044 10.554461 10.470598 32 H 8.299339 5.783228 5.418799 5.614545 6.129814 33 H 4.998357 5.999736 5.571270 2.733756 3.436549 34 H 4.727752 2.553131 4.533223 2.445681 1.975044 35 H 8.022206 2.593385 4.539904 6.106566 5.794903 36 H 3.757855 6.092565 2.208852 3.374674 3.653033 37 H 2.419919 9.119164 7.677190 5.200577 5.084313 38 H 4.389065 10.812199 8.817690 7.140877 7.037297 39 H 6.743096 12.805273 10.473008 9.421048 9.308706 40 H 7.148502 11.603037 8.227709 9.034590 9.001421 41 H 4.958648 9.327620 5.952220 6.590139 6.592756 42 H 4.932650 6.229568 2.322682 3.301711 4.062094 43 H 3.922626 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565081 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798543 14.321026 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483511 3.303910 2.948105 4.632349 12.042539 16 C 4.463550 3.851725 3.561362 5.553271 12.878064 17 C 5.171866 4.474297 4.550285 6.586839 13.652188 18 C 5.876935 4.697266 5.042644 6.827025 13.624260 19 C 5.854338 4.226518 4.602384 6.121895 12.871632 20 C 5.189083 3.492228 3.579964 5.031797 12.097835 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841306 4.853709 1.340050 8.896628 23 C 8.464715 7.974434 6.819447 2.304577 7.768995 24 C 8.872236 8.023580 7.007090 1.339337 6.856053 25 C 10.294593 9.331483 8.370364 2.436388 5.385378 26 C 11.290507 10.497974 9.456716 3.715767 4.829081 27 C 12.609335 11.719683 10.723712 4.856651 3.506385 28 C 13.016549 11.902437 11.022962 5.057337 2.591653 29 C 12.170097 10.893295 10.112865 4.213148 3.509165 30 C 10.800823 9.571883 8.762045 2.828603 4.830296 31 C 14.420517 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437668 33 H 2.150118 3.232440 2.133300 6.588495 14.014624 34 H 4.277655 4.211285 3.686125 5.762598 13.109359 35 H 6.717976 5.603383 6.057390 7.740378 14.272608 36 H 6.272697 4.752950 4.177879 2.555495 9.723019 37 H 9.182674 8.872570 7.665647 3.341612 7.708177 38 H 11.137349 10.558526 9.431918 4.075383 5.628036 39 H 13.407441 12.625564 11.581730 5.820453 3.487425 40 H 12.668298 11.238214 10.563713 4.851492 3.491761 41 H 10.205711 8.824083 8.119701 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786080 11.992086 43 H 3.978746 3.228537 2.077084 4.578326 11.842980 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769659 2.560710 1.565043 0.000000 16 C 4.338632 3.967129 3.593591 2.566605 1.398186 17 C 4.837184 4.968772 4.736349 3.837539 2.399219 18 C 5.236753 5.727880 5.118608 4.366369 2.801340 19 C 5.064023 5.561364 4.439494 3.856487 2.418342 20 C 4.525810 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523020 3.577741 2.567447 3.604792 23 C 8.823938 7.182670 5.640567 4.728963 5.828509 24 C 9.024814 7.610192 5.689058 4.789557 5.745714 25 C 10.388016 9.035297 7.007983 6.158270 7.019672 26 C 11.497065 10.004211 8.128200 7.292210 8.227056 27 C 12.762683 11.326790 9.363282 8.551487 9.422392 28 C 13.026413 11.765658 9.620938 8.834877 9.575748 29 C 12.065289 10.961036 8.701242 7.931403 8.566802 30 C 10.722108 9.590840 7.360333 6.558348 7.236954 31 C 14.399846 13.173552 10.993115 10.229283 10.929355 32 H 1.081648 3.131129 4.451170 5.275579 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483177 3.737015 3.829956 2.795546 2.180507 35 H 6.035778 6.692348 6.195194 5.450042 3.885440 36 H 5.947797 5.249886 2.898852 2.193792 2.665980 37 H 9.650102 7.900617 6.552526 5.674572 6.790129 38 H 11.470716 9.839953 8.172705 7.338903 8.365193 39 H 13.631166 12.112327 10.244841 9.439311 10.353801 40 H 12.455321 11.501168 9.152762 8.425725 8.940021 41 H 10.015934 9.046873 6.723183 5.946539 6.502531 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788378 2.386580 1.380294 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970327 4.256546 2.987648 22 C 4.474619 5.641419 6.060490 5.462002 4.277781 23 C 6.407850 7.592253 8.189986 7.757742 6.643652 24 C 6.517461 7.594277 7.959653 7.360594 6.286515 25 C 7.820764 8.806672 9.051004 8.393173 7.398449 26 C 8.937038 9.957515 10.296000 9.709505 8.708147 27 C 10.161816 11.118406 11.365206 10.735921 9.791803 28 C 10.402947 11.258891 11.334106 10.610896 9.747317 29 C 9.468055 10.261418 10.221456 9.425537 8.602030 30 C 8.144007 8.995799 9.024499 8.245398 7.352390 31 C 11.762110 12.569386 12.582935 11.841171 11.030535 32 H 4.994006 5.232324 5.484345 5.383685 5.082660 33 H 4.294106 5.439472 6.345966 6.230626 5.234482 34 H 1.083613 2.128457 3.397949 3.870416 3.399609 35 H 3.397208 2.141838 1.089605 2.175025 3.383751 36 H 3.941724 4.854258 4.841901 3.891404 2.682006 37 H 7.263309 8.452343 9.129284 8.769130 7.671555 38 H 8.978540 10.067078 10.544725 10.047094 9.003627 39 H 11.041002 12.020776 12.328402 11.742676 10.788413 40 H 9.887684 10.583958 10.403018 9.542589 8.809220 41 H 7.483452 8.268544 8.183017 7.328569 6.472437 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806476 3.604288 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019248 2.507520 1.400915 27 C 7.222352 5.986289 4.403768 3.776261 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793528 2.477667 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016241 11.359710 33 H 4.653271 5.286628 6.634091 7.234623 8.680104 34 H 3.870445 4.582416 6.217923 6.558611 7.926466 35 H 6.000600 7.046094 9.119499 8.855516 9.882822 36 H 1.085226 2.090594 4.460836 3.870372 4.926529 37 H 4.839508 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845875 2.713861 2.746347 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950938 6.187927 5.914540 4.624443 3.405366 41 H 4.472440 3.771624 4.066814 2.666870 2.148453 42 H 2.698382 3.901786 6.112926 5.920513 7.114296 43 H 2.777342 3.505476 5.240663 5.412081 6.726024 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500427 13.749548 13.964539 12.959595 11.630840 33 H 9.535360 10.886259 11.441273 10.746806 9.377302 34 H 8.927063 10.207514 10.589833 9.768857 8.424969 35 H 11.122140 12.143711 12.059150 10.931331 9.791073 36 H 6.254358 7.325167 7.312271 6.219061 4.920523 37 H 2.886673 4.220066 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320612 9.469730 9.576159 8.553783 7.267130 43 H 7.738708 8.987947 9.342330 8.528646 7.203491 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859956 4.163398 0.000000 34 H 11.975922 5.211654 3.837775 0.000000 35 H 13.263189 6.136683 7.332023 4.263156 0.000000 36 H 8.629114 6.780610 5.430799 4.509918 5.818788 37 H 6.600102 10.702229 7.246461 6.963583 10.042273 38 H 4.577257 12.504127 9.267417 8.838225 11.399791 39 H 2.671444 14.637288 11.605963 11.018097 13.107240 40 H 2.674208 13.299225 11.374062 10.289250 11.054641 41 H 4.595268 10.878915 8.945063 7.879079 8.937697 42 H 10.898838 4.583464 3.831372 4.534613 6.143608 43 H 10.716427 5.131479 2.763153 4.512173 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539340 0.000000 38 H 6.611114 2.214122 0.000000 39 H 8.327164 4.662697 2.451956 0.000000 40 H 6.541640 6.332077 4.959925 4.304430 0.000000 41 H 4.109037 4.800552 4.301304 4.958711 2.479728 42 H 2.672822 7.088575 8.495637 10.404729 8.888831 43 H 3.319245 6.071377 7.703022 9.812213 9.057400 41 42 43 41 H 0.000000 42 H 6.523296 0.000000 43 H 6.685853 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5279090942 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 445. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2697 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2834 2589. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000912 0.000000075 0.000000153 2 9 -0.000001238 -0.000001397 0.000000684 3 9 -0.000001297 -0.000000030 -0.000000541 4 8 0.000000078 -0.000000050 0.000000073 5 1 0.000000068 -0.000000358 0.000000330 6 7 -0.000000854 0.000000248 -0.000000532 7 7 -0.000001254 0.000000253 -0.000000736 8 7 -0.000000725 0.000000356 -0.000000582 9 7 0.000000421 0.000000279 -0.000000002 10 7 0.000001733 0.000000448 0.000000359 11 6 -0.000001295 0.000000214 -0.000000709 12 6 -0.000000486 0.000000343 -0.000000475 13 6 -0.000000521 0.000000415 -0.000000598 14 6 -0.000000313 0.000000049 -0.000000273 15 6 -0.000000960 -0.000000351 -0.000000137 16 6 -0.000000834 -0.000000696 0.000000279 17 6 -0.000001212 -0.000001068 0.000000395 18 6 -0.000001585 -0.000000922 0.000000310 19 6 -0.000001758 -0.000001288 -0.000000161 20 6 -0.000001360 -0.000000235 -0.000000268 21 6 -0.000000137 0.000000090 -0.000000263 22 6 0.000000274 0.000000066 0.000000141 23 6 0.000001213 0.000000129 0.000000451 24 6 0.000000902 0.000000146 0.000000292 25 6 0.000001092 0.000000286 0.000000274 26 6 0.000001612 0.000000310 0.000000465 27 6 0.000001778 0.000000435 0.000000469 28 6 0.000001426 0.000000362 0.000000325 29 6 0.000000894 0.000000250 0.000000196 30 6 0.000000741 0.000000262 0.000000132 31 6 0.000001614 0.000000380 0.000000275 32 1 -0.000001675 0.000000143 -0.000000810 33 1 -0.000000077 0.000000359 -0.000000324 34 1 -0.000000514 -0.000000742 0.000000405 35 1 -0.000001989 -0.000001444 0.000000337 36 1 -0.000000480 0.000000152 -0.000000256 37 1 0.000001633 0.000000148 0.000000557 38 1 0.000001928 0.000000310 0.000000511 39 1 0.000002209 0.000000430 0.000000563 40 1 0.000000616 0.000000262 0.000000036 41 1 0.000000331 0.000000184 -0.000000026 42 1 -0.000000782 0.000000525 -0.000000733 43 1 -0.000000128 0.000000671 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002209 RMS 0.000000776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000047 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= -2.41D-11 DEPred=-2.12D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.41259531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 -0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58327 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09584 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13262 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23555 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06965 0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 0.00000 0.00000 -0.00000 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0.00000 -0.00001 -0.00001 0.06752 D82 -3.07374 -0.00000 0.00000 -0.00001 -0.00001 -3.07375 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13414 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 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 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.358961D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197591 5.351218 7.723075 2 9 0 -0.351449 7.412379 1.488962 3 9 0 2.969385 10.153668 4.811157 4 8 0 2.744511 5.923781 5.048025 5 1 0 1.798225 5.735781 4.992921 6 7 0 5.145899 6.096532 1.610927 7 7 0 4.904093 8.155174 2.515769 8 7 0 4.750343 7.200310 3.458157 9 7 0 1.890983 7.721231 8.747829 10 7 0 -0.116466 9.160993 15.935326 11 6 0 5.139594 7.442897 1.429929 12 6 0 4.892691 5.982998 2.900736 13 6 0 4.428733 7.546262 4.818428 14 6 0 2.933037 7.315287 5.139483 15 6 0 2.023391 8.094933 4.132479 16 6 0 1.200373 7.391777 3.247528 17 6 0 0.433755 8.101269 2.335462 18 6 0 0.406877 9.497964 2.325300 19 6 0 1.252943 10.178774 3.177286 20 6 0 2.057614 9.486810 4.038909 21 6 0 2.582356 7.838042 6.474529 22 6 0 2.215822 7.116935 7.596726 23 6 0 1.756141 5.499254 9.344247 24 6 0 1.640008 6.842446 9.726896 25 6 0 1.265421 7.317472 11.067665 26 6 0 1.061385 6.429074 12.131470 27 6 0 0.705761 6.899093 13.385328 28 6 0 0.549582 8.275701 13.592400 29 6 0 0.753442 9.173308 12.535717 30 6 0 1.108334 8.692879 11.286402 31 6 0 0.182252 8.764379 14.884818 32 1 0 5.319713 7.913519 0.472833 33 1 0 4.804483 5.067720 3.467803 34 1 0 1.182469 6.309107 3.206041 35 1 0 -0.322607 9.997894 1.688778 36 1 0 2.599814 8.915536 6.602660 37 1 0 1.593530 4.616946 9.948376 38 1 0 1.182620 5.360135 11.993164 39 1 0 0.549723 6.207023 14.205473 40 1 0 0.632208 10.238560 12.699476 41 1 0 1.267648 9.378800 10.462049 42 1 0 4.684207 8.594221 4.960697 43 1 0 5.018567 6.927917 5.499758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043448 0.000000 3 F 5.669079 5.438712 0.000000 4 O 2.789775 4.946496 4.242477 0.000000 5 H 2.785879 4.439573 4.574098 0.966353 0.000000 6 N 6.826885 5.653951 5.607052 4.196445 4.772310 7 N 6.504103 5.406182 3.606366 4.006898 4.651469 8 N 5.303321 5.472750 3.704691 2.860169 3.635292 9 N 2.600210 7.603620 4.751535 4.200939 4.248524 10 N 9.343998 14.553704 11.586847 11.713157 11.624730 11 C 7.254942 5.491445 4.846729 4.597255 5.174350 12 C 5.560366 5.615803 4.974263 3.037933 3.743538 13 C 4.270034 5.826956 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950414 15 C 4.522245 3.618553 2.365142 2.464171 2.521242 16 C 5.018849 2.345450 3.633507 2.789473 2.479142 17 C 6.300815 1.344499 4.095220 4.176008 3.810433 18 C 7.038333 2.371536 3.629859 5.064834 4.817268 19 C 6.697899 3.616276 2.369882 4.881537 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800368 2.877277 2.392823 2.688777 22 C 1.770325 6.631964 4.189152 2.863390 2.976873 23 C 1.686710 8.355088 6.609420 4.428840 4.357953 24 C 2.559289 8.494368 6.074201 4.894457 4.864182 25 C 3.990160 9.714671 7.077528 6.353436 6.299853 26 C 4.678321 10.780815 8.432085 7.298180 7.209887 27 C 6.056615 11.954275 9.446304 8.638192 8.542791 28 C 6.761472 12.167595 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095698 8.401744 8.354755 30 C 5.005045 9.988017 6.893926 7.018712 6.987724 31 C 8.185464 13.474483 10.544045 10.554461 10.470597 32 H 8.299340 5.783230 5.418797 5.614544 6.129814 33 H 4.998360 5.999739 5.571270 2.733757 3.436550 34 H 4.727750 2.553131 4.533223 2.445681 1.975043 35 H 8.022203 2.593386 4.539904 6.106566 5.794903 36 H 3.757855 6.092564 2.208854 3.374674 3.653032 37 H 2.419919 9.119160 7.677192 5.200578 5.084312 38 H 4.389067 10.812184 8.817693 7.140879 7.037292 39 H 6.743097 12.805259 10.473010 9.421050 9.308703 40 H 7.148502 11.603038 8.227708 9.034591 9.001422 41 H 4.958648 9.327624 5.952218 6.590139 6.592758 42 H 4.932652 6.229569 2.322681 3.301710 4.062094 43 H 3.922629 6.719990 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010586 6.935828 6.035556 0.000000 10 N 15.565083 14.363224 13.535503 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523677 12 C 1.319322 2.206055 1.346414 6.798544 14.321028 13 C 3.592228 2.428781 1.439948 4.680918 12.118235 14 C 4.339680 3.387381 2.478443 3.777676 11.369095 15 C 4.483512 3.303910 2.948105 4.632348 12.042536 16 C 4.463552 3.851725 3.561363 5.553269 12.878059 17 C 5.171869 4.474298 4.550286 6.586835 13.652181 18 C 5.876937 4.697267 5.042645 6.827022 13.624252 19 C 5.854339 4.226518 4.602384 6.121892 12.871626 20 C 5.189083 3.492227 3.579964 5.031796 12.097831 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742133 5.841307 4.853710 1.340050 8.896628 23 C 8.464717 7.974436 6.819450 2.304577 7.768996 24 C 8.872238 8.023581 7.007092 1.339337 6.856053 25 C 10.294595 9.331485 8.370366 2.436388 5.385378 26 C 11.290512 10.497978 9.456722 3.715768 4.829081 27 C 12.609340 11.719687 10.723717 4.856651 3.506385 28 C 13.016550 11.902438 11.022964 5.057337 2.591653 29 C 12.170096 10.893294 10.112864 4.213148 3.509165 30 C 10.800822 9.571882 8.762044 2.828602 4.830296 31 C 14.420519 13.253689 12.404932 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588497 14.014627 34 H 4.277657 4.211285 3.686126 5.762595 13.109354 35 H 6.717979 5.603385 6.057392 7.740374 14.272597 36 H 6.272697 4.752950 4.177879 2.555496 9.723018 37 H 9.182677 8.872572 7.665650 3.341613 7.708178 38 H 11.137356 10.558533 9.431927 4.075384 5.628036 39 H 13.407447 12.625570 11.581737 5.820454 3.487425 40 H 12.668295 11.238210 10.563710 4.851491 3.491760 41 H 10.205707 8.824078 8.119697 2.464676 5.649777 42 H 4.203875 2.493749 2.050607 4.786082 11.992087 43 H 3.978746 3.228538 2.077084 4.578329 11.842984 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517259 0.000000 14 C 4.318097 3.259943 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338633 3.967132 3.593591 2.566605 1.398186 17 C 4.837186 4.968775 4.736349 3.837539 2.399219 18 C 5.236754 5.727882 5.118608 4.366369 2.801340 19 C 5.064023 5.561365 4.439494 3.856486 2.418341 20 C 4.525810 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523021 3.577742 2.567447 3.604791 23 C 8.823941 7.182673 5.640570 4.728964 5.828508 24 C 9.024816 7.610194 5.689060 4.789558 5.745713 25 C 10.388017 9.035300 7.007986 6.158271 7.019671 26 C 11.497069 10.004217 8.128206 7.292211 8.227053 27 C 12.762686 11.326795 9.363287 8.551488 9.422389 28 C 13.026414 11.765660 9.620940 8.834877 9.575745 29 C 12.065287 10.961036 8.701241 7.931403 8.566800 30 C 10.722106 9.590840 7.360331 6.558347 7.236953 31 C 14.399846 13.173554 10.993117 10.229283 10.929352 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483178 3.737018 3.829957 2.795546 2.180507 35 H 6.035781 6.692351 6.195195 5.450042 3.885440 36 H 5.947797 5.249886 2.898852 2.193792 2.665980 37 H 9.650104 7.900620 6.552529 5.674573 6.790128 38 H 11.470722 9.839961 8.172714 7.338905 8.365189 39 H 13.631171 12.112334 10.244848 9.439312 10.353797 40 H 12.455317 11.501166 9.152758 8.425724 8.940020 41 H 10.015931 9.046870 6.723177 5.946538 6.502532 42 H 3.741557 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768326 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538723 4.670936 4.970326 4.256545 2.987647 22 C 4.474617 5.641416 6.060488 5.462000 4.277780 23 C 6.407847 7.592250 8.189982 7.757740 6.643651 24 C 6.517457 7.594273 7.959649 7.360591 6.286514 25 C 7.820760 8.806667 9.050999 8.393169 7.398447 26 C 8.937032 9.957506 10.295991 9.709498 8.708144 27 C 10.161809 11.118397 11.365196 10.735914 9.791800 28 C 10.402942 11.258885 11.334100 10.610891 9.747314 29 C 9.468053 10.261416 10.221453 9.425534 8.602028 30 C 8.144006 8.995798 9.024497 8.245396 7.352389 31 C 11.762105 12.569379 12.582928 11.841165 11.030532 32 H 4.994007 5.232325 5.484347 5.383685 5.082660 33 H 4.294109 5.439475 6.345968 6.230627 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397207 2.141838 1.089605 2.175024 3.383751 36 H 3.941723 4.854258 4.841900 3.891403 2.682006 37 H 7.263306 8.452340 9.129280 8.769127 7.671555 38 H 8.978532 10.067066 10.544714 10.047086 9.003624 39 H 11.040994 12.020765 12.328390 11.742667 10.788409 40 H 9.887683 10.583958 10.403017 9.542588 8.809218 41 H 7.483454 8.268547 8.183019 7.328570 6.472437 42 H 4.064223 5.020080 5.104666 4.179107 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729671 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470383 5.546247 4.968858 3.756113 2.421038 30 C 5.104666 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620883 5.694123 4.223440 32 H 6.596906 7.811436 9.860513 10.016242 11.359711 33 H 4.653271 5.286630 6.634095 7.234625 8.680107 34 H 3.870443 4.582414 6.217920 6.558608 7.926463 35 H 6.000598 7.046091 9.119494 8.855510 9.882815 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209237 4.845877 2.713861 2.746347 2.166696 39 H 8.158390 6.875999 5.058448 4.652971 3.404579 40 H 6.950937 6.187926 5.914541 4.624443 3.405366 41 H 4.472439 3.771623 4.066815 2.666870 2.148453 42 H 2.698383 3.901787 6.112928 5.920516 7.114298 43 H 2.777342 3.505478 5.240667 5.412084 6.726028 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500431 13.749551 13.964539 12.959593 11.630838 33 H 9.535366 10.886265 11.441276 10.746806 9.377302 34 H 8.927056 10.207508 10.589829 9.768856 8.424968 35 H 11.122128 12.143698 12.059141 10.931327 9.791070 36 H 6.254359 7.325167 7.312271 6.219059 4.920521 37 H 2.886674 4.220067 5.268322 5.306648 4.317286 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320618 9.469736 9.576161 8.553781 7.267127 43 H 7.738717 8.987955 9.342333 8.528645 7.203489 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859959 4.163398 0.000000 34 H 11.975918 5.211656 3.837778 0.000000 35 H 13.263179 6.136686 7.332026 4.263156 0.000000 36 H 8.629113 6.780610 5.430800 4.509917 5.818787 37 H 6.600103 10.702231 7.246464 6.963581 10.042268 38 H 4.577257 12.504133 9.267426 8.838217 11.399776 39 H 2.671444 14.637293 11.605971 11.018089 13.107224 40 H 2.674208 13.299222 11.374060 10.289250 11.054640 41 H 4.595268 10.878911 8.945060 7.879081 8.937699 42 H 10.898840 4.583465 3.831372 4.534614 6.143609 43 H 10.716430 5.131479 2.763152 4.512173 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611116 2.214122 0.000000 39 H 8.327165 4.662698 2.451956 0.000000 40 H 6.541638 6.332079 4.959925 4.304430 0.000000 41 H 4.109034 4.800553 4.301304 4.958711 2.479728 42 H 2.672822 7.088578 8.495646 10.404737 8.888826 43 H 3.319245 6.071381 7.703035 9.812223 9.057396 41 42 43 41 H 0.000000 42 H 6.523289 0.000000 43 H 6.685847 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168468 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278893880 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000011 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3329 227. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 2 cycles NFock= 2 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 0.000000905 0.000000108 0.000000222 2 9 -0.000001290 -0.000001457 0.000000628 3 9 -0.000001179 0.000000066 -0.000000422 4 8 0.000000012 -0.000000039 0.000000091 5 1 0.000000116 -0.000000366 0.000000322 6 7 -0.000000822 0.000000251 -0.000000555 7 7 -0.000001258 0.000000244 -0.000000681 8 7 -0.000000734 0.000000369 -0.000000595 9 7 0.000000413 0.000000177 0.000000053 10 7 0.000001741 0.000000437 0.000000337 11 6 -0.000001294 0.000000176 -0.000000741 12 6 -0.000000520 0.000000365 -0.000000455 13 6 -0.000000472 0.000000413 -0.000000571 14 6 -0.000000337 0.000000014 -0.000000254 15 6 -0.000000905 -0.000000422 -0.000000096 16 6 -0.000000813 -0.000000724 0.000000273 17 6 -0.000001203 -0.000001085 0.000000435 18 6 -0.000001677 -0.000001044 0.000000214 19 6 -0.000001711 -0.000000885 -0.000000135 20 6 -0.000001442 -0.000000456 -0.000000312 21 6 -0.000000164 0.000000066 -0.000000123 22 6 0.000000280 0.000000063 0.000000129 23 6 0.000001220 0.000000137 0.000000368 24 6 0.000000948 0.000000264 0.000000140 25 6 0.000001096 0.000000269 0.000000265 26 6 0.000001632 0.000000278 0.000000470 27 6 0.000001797 0.000000401 0.000000475 28 6 0.000001434 0.000000339 0.000000288 29 6 0.000000885 0.000000271 0.000000148 30 6 0.000000720 0.000000292 0.000000119 31 6 0.000001589 0.000000420 0.000000366 32 1 -0.000001676 0.000000147 -0.000000808 33 1 -0.000000079 0.000000369 -0.000000333 34 1 -0.000000517 -0.000000737 0.000000409 35 1 -0.000002002 -0.000001427 0.000000304 36 1 -0.000000479 0.000000114 -0.000000268 37 1 0.000001641 0.000000191 0.000000533 38 1 0.000001945 0.000000334 0.000000516 39 1 0.000002228 0.000000428 0.000000565 40 1 0.000000599 0.000000266 0.000000031 41 1 0.000000311 0.000000164 -0.000000011 42 1 -0.000000787 0.000000514 -0.000000735 43 1 -0.000000152 0.000000697 -0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002228 RMS 0.000000775 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 0.000000029 Search for a local minimum. Step number 174 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 2.96D-11 DEPred=-1.36D-12 R=-2.18D+01 Trust test=-2.18D+01 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.56944789D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 -0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 -0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 -0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 -0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 -0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 -0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 -0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00001 -0.00001 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00001 -0.00001 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 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0.00938 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00954 -0.00000 0.00000 -0.00000 -0.00000 -0.00954 D29 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D30 1.14619 0.00000 0.00000 0.00000 0.00000 1.14619 D31 -0.96776 -0.00000 0.00000 0.00000 0.00000 -0.96776 D32 -3.01125 -0.00000 0.00000 -0.00000 -0.00000 -3.01125 D33 -3.04700 0.00000 0.00000 0.00000 0.00000 -3.04700 D34 1.12223 0.00000 0.00000 0.00000 0.00000 1.12224 D35 -0.92126 -0.00000 0.00000 -0.00000 -0.00000 -0.92126 D36 -0.95802 0.00000 0.00000 0.00000 0.00000 -0.95802 D37 -3.07197 -0.00000 0.00000 0.00000 0.00000 -3.07197 D38 1.16773 -0.00000 0.00000 -0.00000 -0.00000 1.16773 D39 -0.04576 -0.00000 0.00000 -0.00000 -0.00000 -0.04576 D40 -3.12752 0.00000 0.00000 -0.00000 -0.00000 -3.12752 D41 1.99850 -0.00000 0.00000 -0.00000 -0.00000 1.99850 D42 -1.08325 0.00000 0.00000 -0.00000 -0.00000 -1.08326 D43 -2.17921 -0.00000 0.00000 -0.00001 -0.00001 -2.17921 D44 1.02222 -0.00000 0.00000 -0.00000 -0.00000 1.02222 D45 0.09491 0.00000 0.00000 0.00001 0.00001 0.09492 D46 -3.03436 0.00000 0.00000 0.00001 0.00001 -3.03436 D47 -1.95968 0.00000 0.00000 0.00001 0.00001 -1.95967 D48 1.19423 0.00000 0.00000 0.00001 0.00001 1.19424 D49 2.22540 0.00000 0.00000 0.00001 0.00001 2.22541 D50 -0.90387 0.00000 0.00000 0.00001 0.00001 -0.90386 D51 -3.10682 0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 -0.00000 -0.00000 -0.02302 D54 3.05273 0.00000 0.00000 -0.00000 -0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 -0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 -0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 -0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 -0.00000 0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 -0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 0.00000 0.00000 -0.04026 D68 3.03535 0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 -0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08478 0.00000 0.00000 -0.00000 -0.00000 0.08477 D72 -3.11467 -0.00000 0.00000 -0.00001 -0.00001 -3.11468 D73 -3.06895 0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 0.00000 0.00000 -0.00000 -0.00000 0.01479 D75 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D76 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12867 0.00000 0.00000 0.00001 0.00001 -3.12866 D78 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D79 -3.08505 0.00000 0.00000 0.00006 0.00006 -3.08499 D80 0.05686 0.00000 0.00000 0.00006 0.00006 0.05692 D81 0.06752 0.00000 0.00000 0.00006 0.00006 0.06758 D82 -3.07375 0.00000 0.00000 0.00006 0.00006 -3.07369 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00001 -0.00001 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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=-1.240028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197568 5.351219 7.723072 2 9 0 -0.351428 7.412407 1.488929 3 9 0 2.969392 10.153667 4.811162 4 8 0 2.744483 5.923782 5.048022 5 1 0 1.798196 5.735790 4.992916 6 7 0 5.145895 6.096519 1.610938 7 7 0 4.904104 8.155162 2.515783 8 7 0 4.750337 7.200297 3.458167 9 7 0 1.890972 7.721233 8.747830 10 7 0 -0.116445 9.160985 15.935338 11 6 0 5.139605 7.442884 1.429943 12 6 0 4.892676 5.982985 2.900744 13 6 0 4.428721 7.546248 4.818436 14 6 0 2.933020 7.315287 5.139482 15 6 0 2.023390 8.094941 4.132471 16 6 0 1.200376 7.391792 3.247511 17 6 0 0.433772 8.101291 2.335438 18 6 0 0.406906 9.497985 2.325276 19 6 0 1.252968 10.178787 3.177271 20 6 0 2.057624 9.486817 4.038903 21 6 0 2.582338 7.838042 6.474527 22 6 0 2.215804 7.116936 7.596725 23 6 0 1.756126 5.499256 9.344247 24 6 0 1.640001 6.842448 9.726897 25 6 0 1.265420 7.317472 11.067669 26 6 0 1.061456 6.429077 12.131490 27 6 0 0.705837 6.899094 13.385351 28 6 0 0.549592 8.275697 13.592407 29 6 0 0.753381 9.173301 12.535708 30 6 0 1.108269 8.692874 11.286391 31 6 0 0.182268 8.764373 14.884828 32 1 0 5.319737 7.913508 0.472850 33 1 0 4.804454 5.067705 3.467807 34 1 0 1.182466 6.309122 3.206023 35 1 0 -0.322565 9.997922 1.688745 36 1 0 2.599800 8.915537 6.602659 37 1 0 1.593509 4.616948 9.948375 38 1 0 1.182748 5.360143 11.993196 39 1 0 0.549857 6.207027 14.205509 40 1 0 0.632096 10.238548 12.699456 41 1 0 1.267529 9.378793 10.462025 42 1 0 4.684203 8.594204 4.960710 43 1 0 5.018545 6.927897 5.499770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043466 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789773 4.946495 4.242478 0.000000 5 H 2.785883 4.439578 4.574098 0.966353 0.000000 6 N 6.826880 5.653938 5.607054 4.196447 4.772316 7 N 6.504098 5.406176 3.606370 4.006901 4.651474 8 N 5.303313 5.472741 3.704694 2.860171 3.635295 9 N 2.600210 7.603642 4.751535 4.200938 4.248525 10 N 9.343997 14.553744 11.586850 11.713156 11.624732 11 C 7.254938 5.491435 4.846732 4.597258 5.174357 12 C 5.560358 5.615790 4.974265 3.037934 3.743541 13 C 4.270024 5.826952 2.988031 2.349843 3.198104 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522252 3.618553 2.365142 2.464171 2.521244 16 C 5.018862 2.345450 3.633507 2.789473 2.479147 17 C 6.300831 1.344499 4.095220 4.176008 3.810438 18 C 7.038348 2.371536 3.629860 5.064834 4.817271 19 C 6.697909 3.616276 2.369882 4.881536 4.830535 20 C 5.540384 4.075424 1.368355 3.766340 3.879130 21 C 2.809129 5.800374 2.877275 2.392822 2.688776 22 C 1.770326 6.631979 4.189151 2.863390 2.976874 23 C 1.686710 8.355115 6.609419 4.428839 4.357957 24 C 2.559289 8.494396 6.074200 4.894456 4.864184 25 C 3.990160 9.714703 7.077528 6.353435 6.299856 26 C 4.678320 10.780876 8.432081 7.298179 7.209901 27 C 6.056614 11.954336 9.446303 8.638191 8.542802 28 C 6.761471 12.167633 9.300133 9.129927 9.053252 29 C 6.313117 11.240670 8.095704 8.401743 8.354748 30 C 5.005045 9.988022 6.893932 7.018712 6.987716 31 C 8.185463 13.474522 10.544047 10.554461 10.470599 32 H 8.299337 5.783220 5.418800 5.614548 6.129822 33 H 4.998351 5.999725 5.571271 2.733757 3.436551 34 H 4.727763 2.553132 4.533223 2.445679 1.975049 35 H 8.022221 2.593386 4.539904 6.106566 5.794907 36 H 3.757855 6.092568 2.208852 3.374674 3.653030 37 H 2.419920 9.119188 7.677192 5.200578 5.084316 38 H 4.389065 10.812266 8.817686 7.140878 7.037315 39 H 6.743096 12.805337 10.473007 9.421049 9.308720 40 H 7.148502 11.603030 8.227717 9.034590 9.001409 41 H 4.958647 9.327601 5.952228 6.590138 6.592740 42 H 4.932642 6.229566 2.322685 3.301710 4.062094 43 H 3.922613 6.719985 3.883144 2.526594 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010584 6.935825 6.035551 0.000000 10 N 15.565077 14.363218 13.535496 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011402 15.523673 12 C 1.319322 2.206055 1.346414 6.798540 14.321020 13 C 3.592228 2.428781 1.439948 4.680911 12.118226 14 C 4.339681 3.387382 2.478443 3.777676 11.369096 15 C 4.483509 3.303910 2.948103 4.632357 12.042550 16 C 4.463544 3.851721 3.561357 5.553284 12.878083 17 C 5.171858 4.474292 4.550279 6.586854 13.652215 18 C 5.876927 4.697261 5.042639 6.827041 13.624289 19 C 5.854331 4.226514 4.602379 6.121907 12.871654 20 C 5.189081 3.492227 3.579963 5.031804 12.097847 21 C 5.767082 4.600306 3.769000 2.378978 9.926759 22 C 6.742131 5.841304 4.853706 1.340050 8.896628 23 C 8.464711 7.974429 6.819440 2.304578 7.768994 24 C 8.872232 8.023575 7.007084 1.339337 6.856052 25 C 10.294590 9.331479 8.370358 2.436389 5.385378 26 C 11.290495 10.497959 9.456699 3.715766 4.829081 27 C 12.609324 11.719669 10.723696 4.856651 3.506385 28 C 13.016544 11.902433 11.022956 5.057337 2.591653 29 C 12.170101 10.893300 10.112870 4.213150 3.509164 30 C 10.800828 9.571890 8.762051 2.828605 4.830296 31 C 14.420513 13.253684 12.404925 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959280 16.437665 33 H 2.150118 3.232440 2.133300 6.588492 14.014617 34 H 4.277648 4.211281 3.686119 5.762609 13.109376 35 H 6.717965 5.603377 6.057384 7.740397 14.272644 36 H 6.272698 4.752951 4.177880 2.555496 9.723021 37 H 9.182671 8.872565 7.665641 3.341613 7.708173 38 H 11.137328 10.558502 9.431891 4.075381 5.628036 39 H 13.407423 12.625545 11.581708 5.820452 3.487425 40 H 12.668308 11.238227 10.563725 4.851494 3.491760 41 H 10.205724 8.824098 8.119718 2.464681 5.649777 42 H 4.203875 2.493749 2.050606 4.786073 11.992077 43 H 3.978746 3.228537 2.077084 4.578317 11.842968 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176078 3.769657 2.560709 1.565043 0.000000 16 C 4.338627 3.967122 3.593588 2.566605 1.398186 17 C 4.837177 4.968764 4.736346 3.837539 2.399219 18 C 5.236745 5.727872 5.118606 4.366369 2.801340 19 C 5.064017 5.561358 4.439493 3.856486 2.418341 20 C 4.525809 4.648631 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421497 22 C 6.832573 5.523018 3.577736 2.567447 3.604798 23 C 8.823935 7.182664 5.640559 4.728964 5.828518 24 C 9.024810 7.610187 5.689050 4.789557 5.745723 25 C 10.388012 9.035292 7.007975 6.158271 7.019683 26 C 11.497053 10.004196 8.128180 7.292209 8.227073 27 C 12.762671 11.326776 9.363263 8.551486 9.422408 28 C 13.026409 11.765652 9.620931 8.834878 9.575758 29 C 12.065294 10.961040 8.701247 7.931406 8.566806 30 C 10.722114 9.590846 7.360340 6.558351 7.236957 31 C 14.399842 13.173547 10.993108 10.229284 10.929366 32 H 1.081648 3.131129 4.451170 5.275580 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164162 34 H 4.483172 3.737007 3.829952 2.795545 2.180506 35 H 6.035769 6.692339 6.195192 5.450042 3.885440 36 H 5.947798 5.249887 2.898854 2.193792 2.665981 37 H 9.650098 7.900612 6.552519 5.674573 6.790138 38 H 11.470695 9.839928 8.172672 7.338899 8.365213 39 H 13.631149 12.112307 10.244815 9.439309 10.353821 40 H 12.455332 11.501179 9.152776 8.425730 8.940021 41 H 10.015948 9.046888 6.723203 5.946544 6.502527 42 H 3.741556 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768328 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788376 2.386579 1.380293 0.000000 20 C 2.397979 2.731002 2.379393 1.367005 0.000000 21 C 3.538727 4.670942 4.970332 4.256549 2.987649 22 C 4.474628 5.641430 6.060501 5.462010 4.277786 23 C 6.407865 7.592273 8.190005 7.757755 6.643660 24 C 6.517476 7.594297 7.959673 7.360608 6.286523 25 C 7.820781 8.806694 9.051028 8.393191 7.398459 26 C 8.937069 9.957556 10.296041 9.709533 8.708162 27 C 10.161846 11.118447 11.365247 10.735950 9.791819 28 C 10.402965 11.258916 11.334134 10.610916 9.747329 29 C 9.468061 10.261426 10.221466 9.425546 8.602036 30 C 8.144010 8.995804 9.024505 8.245405 7.352395 31 C 11.762128 12.569412 12.582964 11.841192 11.030547 32 H 4.994003 5.232318 5.484338 5.383679 5.082659 33 H 4.294098 5.439463 6.345958 6.230620 5.234479 34 H 1.083613 2.128457 3.397949 3.870414 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941726 4.854261 4.841904 3.891406 2.682007 37 H 7.263325 8.452363 9.129304 8.769143 7.671563 38 H 8.978580 10.067132 10.544778 10.047128 9.003645 39 H 11.041039 12.020827 12.328453 11.742711 10.788431 40 H 9.887680 10.583953 10.403016 9.542591 8.809223 41 H 7.483441 8.268530 8.183004 7.328563 6.472435 42 H 4.064221 5.020077 5.104664 4.179106 2.923252 43 H 4.457160 5.692977 6.160355 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024906 4.729669 3.019249 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776262 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470387 5.546248 4.968856 3.756113 2.421037 30 C 5.104670 4.162194 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860508 10.016238 11.359707 33 H 4.653271 5.286626 6.634084 7.234617 8.680098 34 H 3.870447 4.582424 6.217938 6.558626 7.926482 35 H 6.000605 7.046107 9.119521 8.855540 9.882850 36 H 1.085226 2.090594 4.460837 3.870372 4.926530 37 H 4.839509 3.488187 1.081611 2.236976 2.941647 38 H 6.209230 4.845873 2.713862 2.746346 2.166696 39 H 8.158386 6.875998 5.058448 4.652970 3.404579 40 H 6.950943 6.187928 5.914539 4.624443 3.405366 41 H 4.472446 3.771627 4.066812 2.666870 2.148453 42 H 2.698381 3.901780 6.112916 5.920503 7.114286 43 H 2.777340 3.505468 5.240648 5.412067 6.726010 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416849 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500416 13.749538 13.964536 12.959600 11.630845 33 H 9.535343 10.886244 11.441266 10.746810 9.377307 34 H 8.927093 10.207544 10.589850 9.768861 8.424970 35 H 11.122190 12.143761 12.059183 10.931344 9.791081 36 H 6.254355 7.325165 7.312273 6.219065 4.920528 37 H 2.886674 4.220065 5.268318 5.306642 4.317281 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320587 9.469708 9.576150 8.553789 7.267138 43 H 7.738675 8.987917 9.342317 8.528651 7.203499 31 32 33 34 35 31 C 0.000000 32 H 15.323925 0.000000 33 H 12.859950 4.163398 0.000000 34 H 11.975940 5.211651 3.837765 0.000000 35 H 13.263224 6.136673 7.332014 4.263156 0.000000 36 H 8.629115 6.780611 5.430801 4.509919 5.818791 37 H 6.600098 10.702227 7.246455 6.963599 10.042296 38 H 4.577257 12.504108 9.267390 8.838267 11.399854 39 H 2.671444 14.637273 11.605942 11.018135 13.107303 40 H 2.674208 13.299236 11.374072 10.289245 11.054639 41 H 4.595268 10.878928 8.945077 7.879066 8.937683 42 H 10.898830 4.583464 3.831372 4.534610 6.143607 43 H 10.716414 5.131479 2.763154 4.512168 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611108 2.214126 0.000000 39 H 8.327161 4.662697 2.451957 0.000000 40 H 6.541647 6.332073 4.959926 4.304430 0.000000 41 H 4.109046 4.800548 4.301304 4.958711 2.479728 42 H 2.672823 7.088566 8.495599 10.404698 8.888848 43 H 3.319247 6.071363 7.702971 9.812172 9.057418 41 42 43 41 H 0.000000 42 H 6.523320 0.000000 43 H 6.685880 1.782961 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168476 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5276340599 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 2680. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1711 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1948 1832. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000805 0.000000218 0.000000304 2 9 -0.000001317 -0.000001500 0.000000580 3 9 -0.000001426 -0.000000135 -0.000000622 4 8 0.000000120 0.000000005 0.000000015 5 1 0.000000040 -0.000000350 0.000000324 6 7 -0.000000945 0.000000207 -0.000000633 7 7 -0.000001237 0.000000309 -0.000000752 8 7 -0.000000731 0.000000328 -0.000000697 9 7 0.000000398 0.000000101 0.000000022 10 7 0.000001723 0.000000451 0.000000368 11 6 -0.000001249 0.000000235 -0.000000650 12 6 -0.000000397 0.000000326 -0.000000338 13 6 -0.000000573 0.000000460 -0.000000494 14 6 -0.000000411 -0.000000074 0.000000002 15 6 -0.000000678 -0.000000330 0.000000125 16 6 -0.000000840 -0.000000865 0.000000256 17 6 -0.000001342 -0.000001037 0.000000290 18 6 -0.000001715 -0.000001125 0.000000153 19 6 -0.000001693 -0.000000675 -0.000000045 20 6 -0.000001095 -0.000000264 -0.000000120 21 6 -0.000000190 0.000000100 -0.000000131 22 6 0.000000395 0.000000090 -0.000000036 23 6 0.000001298 0.000000223 0.000000364 24 6 0.000000848 0.000000158 0.000000338 25 6 0.000001110 0.000000254 0.000000232 26 6 0.000001648 0.000000381 0.000000324 27 6 0.000001798 0.000000351 0.000000408 28 6 0.000001431 0.000000336 0.000000278 29 6 0.000000902 0.000000307 0.000000148 30 6 0.000000767 0.000000116 0.000000075 31 6 0.000001593 0.000000433 0.000000408 32 1 -0.000001679 0.000000144 -0.000000837 33 1 -0.000000077 0.000000358 -0.000000330 34 1 -0.000000544 -0.000000821 0.000000388 35 1 -0.000002043 -0.000001411 0.000000300 36 1 -0.000000487 0.000000041 -0.000000272 37 1 0.000001654 0.000000225 0.000000497 38 1 0.000001900 0.000000351 0.000000523 39 1 0.000002192 0.000000427 0.000000585 40 1 0.000000619 0.000000273 0.000000054 41 1 0.000000335 0.000000186 0.000000002 42 1 -0.000000771 0.000000518 -0.000000772 43 1 -0.000000137 0.000000678 -0.000000635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002192 RMS 0.000000775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000037 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= -1.00D-11 DEPred=-1.24D-11 R= 8.07D-01 Trust test= 8.07D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.50538416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 -0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 -0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 -0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 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0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-7.497240D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197587 5.351219 7.723074 2 9 0 -0.351446 7.412388 1.488957 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744505 5.923783 5.048024 5 1 0 1.798219 5.735784 4.992920 6 7 0 5.145897 6.096525 1.610930 7 7 0 4.904095 8.155169 2.515770 8 7 0 4.750342 7.200306 3.458159 9 7 0 1.890982 7.721232 8.747829 10 7 0 -0.116464 9.160990 15.935328 11 6 0 5.139595 7.442889 1.429931 12 6 0 4.892688 5.982993 2.900739 13 6 0 4.428732 7.546259 4.818429 14 6 0 2.933034 7.315288 5.139482 15 6 0 2.023392 8.094936 4.132478 16 6 0 1.200374 7.391782 3.247526 17 6 0 0.433758 8.101276 2.335459 18 6 0 0.406883 9.497970 2.325298 19 6 0 1.252949 10.178778 3.177285 20 6 0 2.057617 9.486813 4.038909 21 6 0 2.582354 7.838043 6.474528 22 6 0 2.215820 7.116936 7.596726 23 6 0 1.756139 5.499255 9.344247 24 6 0 1.640008 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067665 26 6 0 1.061403 6.429075 12.131475 27 6 0 0.705780 6.899093 13.385333 28 6 0 0.549583 8.275699 13.592400 29 6 0 0.753425 9.173306 12.535713 30 6 0 1.108317 8.692877 11.286399 31 6 0 0.182253 8.764377 14.884819 32 1 0 5.319716 7.913511 0.472834 33 1 0 4.804477 5.067715 3.467806 34 1 0 1.182468 6.309112 3.206038 35 1 0 -0.322599 9.997903 1.688774 36 1 0 2.599813 8.915537 6.602660 37 1 0 1.593526 4.616947 9.948375 38 1 0 1.182654 5.360137 11.993171 39 1 0 0.549757 6.207024 14.205481 40 1 0 0.632177 10.238556 12.699469 41 1 0 1.267617 9.378798 10.462042 42 1 0 4.684207 8.594218 4.960698 43 1 0 5.018563 6.927914 5.499760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043451 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826881 5.653950 5.607055 4.196443 4.772309 7 N 6.504101 5.406180 3.606370 4.006897 4.651468 8 N 5.303318 5.472749 3.704694 2.860169 3.635292 9 N 2.600210 7.603624 4.751535 4.200939 4.248524 10 N 9.343998 14.553709 11.586847 11.713157 11.624729 11 C 7.254939 5.491443 4.846733 4.597253 5.174349 12 C 5.560362 5.615803 4.974266 3.037931 3.743537 13 C 4.270032 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950414 15 C 4.522246 3.618554 2.365142 2.464171 2.521242 16 C 5.018851 2.345450 3.633507 2.789473 2.479143 17 C 6.300818 1.344499 4.095220 4.176008 3.810434 18 C 7.038335 2.371536 3.629860 5.064834 4.817268 19 C 6.697900 3.616276 2.369882 4.881536 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392823 2.688777 22 C 1.770325 6.631967 4.189152 2.863390 2.976873 23 C 1.686710 8.355092 6.609419 4.428840 4.357954 24 C 2.559289 8.494372 6.074201 4.894456 4.864182 25 C 3.990160 9.714676 7.077527 6.353436 6.299853 26 C 4.678321 10.780827 8.432083 7.298180 7.209890 27 C 6.056614 11.954286 9.446304 8.638192 8.542793 28 C 6.761471 12.167600 9.300131 9.129927 9.053250 29 C 6.313117 11.240658 8.095699 8.401743 8.354752 30 C 5.005045 9.988014 6.893927 7.018712 6.987721 31 C 8.185463 13.474488 10.544045 10.554461 10.470597 32 H 8.299337 5.783227 5.418801 5.614543 6.129813 33 H 4.998355 5.999740 5.571272 2.733756 3.436550 34 H 4.727752 2.553131 4.533223 2.445680 1.975044 35 H 8.022205 2.593386 4.539904 6.106566 5.794903 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119164 7.677192 5.200578 5.084312 38 H 4.389066 10.812202 8.817691 7.140879 7.037297 39 H 6.743096 12.805274 10.473009 9.421049 9.308706 40 H 7.148502 11.603031 8.227710 9.034590 9.001417 41 H 4.958647 9.327614 5.952221 6.590138 6.592753 42 H 4.932650 6.229567 2.322682 3.301710 4.062094 43 H 3.922626 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935829 6.035555 0.000000 10 N 15.565081 14.363225 13.535503 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321026 13 C 3.592228 2.428781 1.439948 4.680917 12.118235 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483513 3.303911 2.948106 4.632349 12.042538 16 C 4.463551 3.851724 3.561362 5.553271 12.878062 17 C 5.171868 4.474297 4.550286 6.586838 13.652186 18 C 5.876939 4.697267 5.042646 6.827024 13.624256 19 C 5.854341 4.226520 4.602385 6.121894 12.871629 20 C 5.189085 3.492229 3.579966 5.031797 12.097833 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742131 5.841307 4.853709 1.340050 8.896628 23 C 8.464713 7.974434 6.819447 2.304577 7.768996 24 C 8.872235 8.023581 7.007090 1.339337 6.856053 25 C 10.294593 9.331485 8.370364 2.436388 5.385378 26 C 11.290506 10.497974 9.456716 3.715767 4.829082 27 C 12.609334 11.719684 10.723712 4.856651 3.506385 28 C 13.016548 11.902439 11.022963 5.057337 2.591653 29 C 12.170098 10.893298 10.112867 4.213148 3.509165 30 C 10.800823 9.571886 8.762047 2.828603 4.830296 31 C 14.420517 13.253690 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437669 33 H 2.150118 3.232440 2.133300 6.588494 14.014623 34 H 4.277655 4.211283 3.686125 5.762597 13.109357 35 H 6.717980 5.603385 6.057392 7.740377 14.272603 36 H 6.272698 4.752951 4.177880 2.555495 9.723019 37 H 9.182672 8.872570 7.665647 3.341613 7.708177 38 H 11.137347 10.558526 9.431917 4.075383 5.628036 39 H 13.407439 12.625565 11.581730 5.820453 3.487425 40 H 12.668299 11.238217 10.563715 4.851492 3.491760 41 H 10.205712 8.824085 8.119704 2.464677 5.649777 42 H 4.203875 2.493749 2.050607 4.786082 11.992088 43 H 3.978746 3.228538 2.077084 4.578326 11.842981 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338632 3.967131 3.593590 2.566605 1.398186 17 C 4.837185 4.968775 4.736349 3.837540 2.399219 18 C 5.236755 5.727884 5.118608 4.366369 2.801340 19 C 5.064026 5.561366 4.439494 3.856486 2.418341 20 C 4.525812 4.648636 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523019 3.577741 2.567447 3.604792 23 C 8.823938 7.182669 5.640568 4.728964 5.828509 24 C 9.024814 7.610191 5.689059 4.789557 5.745714 25 C 10.388016 9.035297 7.007984 6.158270 7.019672 26 C 11.497065 10.004210 8.128201 7.292210 8.227057 27 C 12.762683 11.326789 9.363282 8.551487 9.422392 28 C 13.026414 11.765657 9.620939 8.834877 9.575747 29 C 12.065290 10.961037 8.701244 7.931403 8.566800 30 C 10.722109 9.590841 7.360335 6.558348 7.236952 31 C 14.399847 13.173552 10.993116 10.229284 10.929354 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164168 34 H 4.483175 3.737017 3.829956 2.795546 2.180507 35 H 6.035782 6.692352 6.195195 5.450042 3.885440 36 H 5.947799 5.249886 2.898853 2.193792 2.665980 37 H 9.650101 7.900615 6.552527 5.674572 6.790129 38 H 11.470714 9.839951 8.172704 7.338903 8.365194 39 H 13.631165 12.112326 10.244840 9.439311 10.353802 40 H 12.455323 11.501169 9.152764 8.425725 8.940019 41 H 10.015937 9.046874 6.723185 5.946539 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538723 4.670937 4.970327 4.256545 2.987647 22 C 4.474619 5.641418 6.060489 5.462001 4.277781 23 C 6.407850 7.592254 8.189986 7.757742 6.643653 24 C 6.517460 7.594277 7.959652 7.360593 6.286515 25 C 7.820763 8.806671 9.051003 8.393172 7.398448 26 C 8.937039 9.957516 10.296000 9.709504 8.708147 27 C 10.161816 11.118407 11.365205 10.735920 9.791803 28 C 10.402945 11.258889 11.334104 10.610894 9.747316 29 C 9.468053 10.261415 10.221452 9.425533 8.602028 30 C 8.144004 8.995796 9.024495 8.245395 7.352388 31 C 11.762108 12.569384 12.582933 11.841169 11.030534 32 H 4.994006 5.232324 5.484348 5.383687 5.082663 33 H 4.294109 5.439475 6.345969 6.230628 5.234484 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854258 4.841901 3.891403 2.682006 37 H 7.263309 8.452343 9.129284 8.769129 7.671556 38 H 8.978542 10.067080 10.544727 10.047094 9.003628 39 H 11.041003 12.020777 12.328402 11.742675 10.788413 40 H 9.887680 10.583953 10.403012 9.542585 8.809217 41 H 7.483448 8.268539 8.183011 7.328565 6.472434 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793528 2.477667 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359710 33 H 4.653270 5.286627 6.634089 7.234621 8.680103 34 H 3.870444 4.582416 6.217923 6.558611 7.926465 35 H 6.000599 7.046093 9.119498 8.855514 9.882819 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652970 3.404579 40 H 6.950939 6.187926 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901787 6.112927 5.920515 7.114298 43 H 2.777341 3.505476 5.240663 5.412081 6.726024 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500427 13.749548 13.964540 12.959597 11.630841 33 H 9.535358 10.886257 11.441271 10.746806 9.377302 34 H 8.927064 10.207515 10.589832 9.768855 8.424967 35 H 11.122140 12.143709 12.059146 10.931325 9.791068 36 H 6.254357 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320613 9.469731 9.576161 8.553786 7.267133 43 H 7.738707 8.987947 9.342331 8.528648 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323929 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975921 5.211652 3.837778 0.000000 35 H 13.263184 6.136687 7.332027 4.263156 0.000000 36 H 8.629114 6.780612 5.430800 4.509918 5.818787 37 H 6.600102 10.702228 7.246459 6.963584 10.042272 38 H 4.577257 12.504126 9.267414 8.838227 11.399792 39 H 2.671444 14.637288 11.605961 11.018098 13.107239 40 H 2.674208 13.299228 11.374062 10.289246 11.054633 41 H 4.595268 10.878917 8.945063 7.879075 8.937690 42 H 10.898841 4.583465 3.831372 4.534613 6.143608 43 H 10.716428 5.131479 2.763152 4.512173 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611114 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541640 6.332077 4.959925 4.304430 0.000000 41 H 4.109037 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088577 8.495637 10.404730 8.888835 43 H 3.319245 6.071377 7.703020 9.812211 9.057403 41 42 43 41 H 0.000000 42 H 6.523300 0.000000 43 H 6.685856 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278621422 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 1147. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1897 1854. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1147. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2164 1833. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000924 0.000000054 0.000000315 2 9 -0.000001254 -0.000001429 0.000000670 3 9 -0.000001252 0.000000015 -0.000000492 4 8 0.000000008 -0.000000119 0.000000100 5 1 0.000000137 -0.000000342 0.000000327 6 7 -0.000000751 0.000000252 -0.000000490 7 7 -0.000001252 0.000000268 -0.000000770 8 7 -0.000000714 0.000000369 -0.000000492 9 7 0.000000412 0.000000161 0.000000119 10 7 0.000001741 0.000000450 0.000000376 11 6 -0.000001350 0.000000212 -0.000000753 12 6 -0.000000583 0.000000295 -0.000000558 13 6 -0.000000438 0.000000400 -0.000000544 14 6 -0.000000334 0.000000029 -0.000000204 15 6 -0.000000878 -0.000000394 -0.000000085 16 6 -0.000000849 -0.000000718 0.000000250 17 6 -0.000001273 -0.000001150 0.000000368 18 6 -0.000001732 -0.000001141 0.000000181 19 6 -0.000001659 -0.000000686 -0.000000092 20 6 -0.000001351 -0.000000456 -0.000000249 21 6 -0.000000196 0.000000072 -0.000000093 22 6 0.000000273 0.000000107 -0.000000006 23 6 0.000001172 0.000000197 0.000000343 24 6 0.000000959 0.000000182 0.000000176 25 6 0.000001102 0.000000227 0.000000260 26 6 0.000001632 0.000000314 0.000000448 27 6 0.000001807 0.000000365 0.000000447 28 6 0.000001426 0.000000371 0.000000336 29 6 0.000000890 0.000000279 0.000000133 30 6 0.000000711 0.000000282 0.000000155 31 6 0.000001601 0.000000377 0.000000264 32 1 -0.000001671 0.000000146 -0.000000800 33 1 -0.000000078 0.000000380 -0.000000330 34 1 -0.000000505 -0.000000750 0.000000405 35 1 -0.000001999 -0.000001411 0.000000294 36 1 -0.000000469 0.000000109 -0.000000284 37 1 0.000001655 0.000000230 0.000000505 38 1 0.000001932 0.000000357 0.000000529 39 1 0.000002214 0.000000437 0.000000564 40 1 0.000000613 0.000000257 0.000000035 41 1 0.000000324 0.000000177 -0.000000007 42 1 -0.000000795 0.000000525 -0.000000730 43 1 -0.000000153 0.000000702 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002214 RMS 0.000000774 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 0.000000020 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= -1.27D-11 DEPred=-7.50D-12 R= 1.70D+00 Trust test= 1.70D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-6.49708710D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 -0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 -0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 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0.00003 0.00003 0.06757 D82 -3.07374 0.00000 0.00000 0.00003 0.00003 -3.07371 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.484156D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197573 5.351219 7.723073 2 9 0 -0.351434 7.412400 1.488937 3 9 0 2.969390 10.153668 4.811161 4 8 0 2.744490 5.923782 5.048023 5 1 0 1.798203 5.735788 4.992917 6 7 0 5.145896 6.096521 1.610936 7 7 0 4.904101 8.155164 2.515779 8 7 0 4.750338 7.200300 3.458165 9 7 0 1.890974 7.721232 8.747830 10 7 0 -0.116449 9.160986 15.935335 11 6 0 5.139602 7.442887 1.429940 12 6 0 4.892680 5.982988 2.900743 13 6 0 4.428724 7.546252 4.818434 14 6 0 2.933024 7.315287 5.139482 15 6 0 2.023390 8.094939 4.132473 16 6 0 1.200376 7.391788 3.247515 17 6 0 0.433768 8.101286 2.335443 18 6 0 0.406899 9.497980 2.325282 19 6 0 1.252962 10.178784 3.177275 20 6 0 2.057621 9.486816 4.038904 21 6 0 2.582342 7.838042 6.474528 22 6 0 2.215808 7.116936 7.596725 23 6 0 1.756130 5.499256 9.344247 24 6 0 1.640002 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067668 26 6 0 1.061439 6.429077 12.131485 27 6 0 0.705819 6.899094 13.385345 28 6 0 0.549590 8.275697 13.592405 29 6 0 0.753396 9.173302 12.535710 30 6 0 1.108284 8.692875 11.286394 31 6 0 0.182265 8.764374 14.884826 32 1 0 5.319731 7.913509 0.472845 33 1 0 4.804461 5.067709 3.467807 34 1 0 1.182466 6.309118 3.206027 35 1 0 -0.322575 9.997916 1.688752 36 1 0 2.599803 8.915537 6.602659 37 1 0 1.593514 4.616948 9.948375 38 1 0 1.182718 5.360141 11.993188 39 1 0 0.549825 6.207026 14.205500 40 1 0 0.632123 10.238551 12.699461 41 1 0 1.267557 9.378795 10.462031 42 1 0 4.684203 8.594209 4.960707 43 1 0 5.018550 6.927902 5.499767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043462 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785882 4.439577 4.574098 0.966353 0.000000 6 N 6.826881 5.653941 5.607054 4.196446 4.772314 7 N 6.504099 5.406177 3.606369 4.006900 4.651473 8 N 5.303315 5.472743 3.704694 2.860170 3.635294 9 N 2.600210 7.603637 4.751535 4.200939 4.248525 10 N 9.343997 14.553735 11.586849 11.713156 11.624732 11 C 7.254938 5.491437 4.846732 4.597257 5.174355 12 C 5.560360 5.615794 4.974265 3.037933 3.743540 13 C 4.270027 5.826953 2.988031 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522250 3.618553 2.365142 2.464171 2.521243 16 C 5.018859 2.345450 3.633507 2.789473 2.479146 17 C 6.300827 1.344499 4.095220 4.176008 3.810437 18 C 7.038344 2.371536 3.629860 5.064834 4.817270 19 C 6.697907 3.616276 2.369882 4.881536 4.830534 20 C 5.540383 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800373 2.877275 2.392822 2.688776 22 C 1.770326 6.631976 4.189151 2.863390 2.976874 23 C 1.686710 8.355108 6.609419 4.428839 4.357956 24 C 2.559289 8.494389 6.074200 4.894456 4.864184 25 C 3.990160 9.714695 7.077528 6.353435 6.299855 26 C 4.678320 10.780861 8.432082 7.298179 7.209897 27 C 6.056614 11.954321 9.446303 8.638191 8.542799 28 C 6.761471 12.167624 9.300132 9.129927 9.053252 29 C 6.313117 11.240668 8.095703 8.401743 8.354750 30 C 5.005044 9.988021 6.893930 7.018712 6.987718 31 C 8.185463 13.474513 10.544047 10.554461 10.470599 32 H 8.299337 5.783222 5.418800 5.614546 6.129819 33 H 4.998353 5.999730 5.571271 2.733757 3.436551 34 H 4.727760 2.553131 4.533223 2.445680 1.975048 35 H 8.022217 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092567 2.208852 3.374674 3.653031 37 H 2.419920 9.119181 7.677191 5.200578 5.084315 38 H 4.389065 10.812246 8.817687 7.140878 7.037309 39 H 6.743096 12.805318 10.473007 9.421049 9.308716 40 H 7.148502 11.603032 8.227715 9.034590 9.001412 41 H 4.958647 9.327607 5.952226 6.590138 6.592745 42 H 4.932644 6.229566 2.322684 3.301710 4.062094 43 H 3.922617 6.719987 3.883143 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010584 6.935826 6.035552 0.000000 10 N 15.565078 14.363220 13.535498 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798541 14.321022 13 C 3.592228 2.428781 1.439948 4.680912 12.118228 14 C 4.339681 3.387382 2.478443 3.777676 11.369096 15 C 4.483510 3.303910 2.948104 4.632355 12.042547 16 C 4.463546 3.851722 3.561359 5.553280 12.878077 17 C 5.171861 4.474293 4.550281 6.586850 13.652207 18 C 5.876930 4.697262 5.042640 6.827037 13.624280 19 C 5.854334 4.226515 4.602381 6.121903 12.871647 20 C 5.189082 3.492227 3.579963 5.031802 12.097844 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853707 1.340050 8.896628 23 C 8.464712 7.974430 6.819442 2.304578 7.768995 24 C 8.872233 8.023577 7.007086 1.339337 6.856052 25 C 10.294591 9.331480 8.370359 2.436389 5.385378 26 C 11.290498 10.497963 9.456704 3.715767 4.829081 27 C 12.609327 11.719673 10.723701 4.856650 3.506385 28 C 13.016545 11.902434 11.022958 5.057337 2.591653 29 C 12.170100 10.893299 10.112868 4.213149 3.509165 30 C 10.800827 9.571888 8.762049 2.828604 4.830296 31 C 14.420514 13.253685 12.404926 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588492 14.014619 34 H 4.277650 4.211282 3.686121 5.762605 13.109371 35 H 6.717969 5.603379 6.057386 7.740391 14.272634 36 H 6.272698 4.752951 4.177880 2.555496 9.723020 37 H 9.182671 8.872567 7.665642 3.341612 7.708174 38 H 11.137334 10.558509 9.431899 4.075381 5.628036 39 H 13.407428 12.625551 11.581715 5.820453 3.487425 40 H 12.668305 11.238223 10.563722 4.851493 3.491760 41 H 10.205720 8.824094 8.119713 2.464680 5.649777 42 H 4.203875 2.493749 2.050607 4.786076 11.992080 43 H 3.978746 3.228537 2.077084 4.578320 11.842971 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769658 2.560709 1.565043 0.000000 16 C 4.338628 3.967125 3.593589 2.566605 1.398186 17 C 4.837179 4.968767 4.736347 3.837539 2.399219 18 C 5.236748 5.727875 5.118606 4.366369 2.801340 19 C 5.064019 5.561360 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523018 3.577738 2.567447 3.604796 23 C 8.823936 7.182666 5.640561 4.728964 5.828515 24 C 9.024812 7.610188 5.689052 4.789557 5.745720 25 C 10.388013 9.035293 7.007978 6.158270 7.019680 26 C 11.497056 10.004200 8.128186 7.292209 8.227068 27 C 12.762674 11.326780 9.363268 8.551486 9.422403 28 C 13.026410 11.765653 9.620933 8.834878 9.575755 29 C 12.065292 10.961039 8.701246 7.931405 8.566805 30 C 10.722112 9.590844 7.360338 6.558350 7.236956 31 C 14.399843 13.173548 10.993110 10.229284 10.929363 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483173 3.737010 3.829954 2.795545 2.180507 35 H 6.035772 6.692343 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665981 37 H 9.650099 7.900613 6.552521 5.674572 6.790135 38 H 11.470701 9.839935 8.172682 7.338900 8.365207 39 H 13.631153 12.112313 10.244822 9.439309 10.353815 40 H 12.455329 11.501176 9.152772 8.425728 8.940021 41 H 10.015944 9.046883 6.723197 5.946543 6.502528 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670941 4.970331 4.256548 2.987649 22 C 4.474625 5.641427 6.060498 5.462007 4.277784 23 C 6.407861 7.592267 8.189999 7.757751 6.643658 24 C 6.517471 7.594291 7.959667 7.360604 6.286521 25 C 7.820776 8.806688 9.051021 8.393185 7.398456 26 C 8.937060 9.957544 10.296029 9.709525 8.708158 27 C 10.161837 11.118435 11.365235 10.735941 9.791814 28 C 10.402960 11.258909 11.334126 10.610910 9.747325 29 C 9.468059 10.261424 10.221464 9.425543 8.602035 30 C 8.144009 8.995803 9.024504 8.245403 7.352393 31 C 11.762123 12.569405 12.582956 11.841186 11.030544 32 H 4.994004 5.232319 5.484340 5.383681 5.082660 33 H 4.294101 5.439467 6.345961 6.230622 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263320 8.452358 9.129298 8.769139 7.671561 38 H 8.978569 10.067116 10.544762 10.047118 9.003640 39 H 11.041028 12.020812 12.328438 11.742700 10.788426 40 H 9.887681 10.583955 10.403017 9.542591 8.809222 41 H 7.483445 8.268534 8.183008 7.328565 6.472436 42 H 4.064221 5.020078 5.104664 4.179106 2.923252 43 H 4.457161 5.692978 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729669 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470386 5.546248 4.968856 3.756113 2.421038 30 C 5.104669 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743757 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860509 10.016239 11.359708 33 H 4.653271 5.286626 6.634086 7.234618 8.680099 34 H 3.870446 4.582422 6.217934 6.558622 7.926478 35 H 6.000604 7.046103 9.119515 8.855533 9.882842 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209232 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950942 6.187928 5.914539 4.624443 3.405366 41 H 4.472444 3.771626 4.066813 2.666870 2.148453 42 H 2.698381 3.901782 6.112919 5.920507 7.114289 43 H 2.777341 3.505471 5.240653 5.412071 6.726014 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500419 13.749541 13.964537 12.959599 11.630844 33 H 9.535348 10.886248 11.441268 10.746808 9.377305 34 H 8.927084 10.207535 10.589845 9.768860 8.424970 35 H 11.122175 12.143746 12.059173 10.931340 9.791078 36 H 6.254356 7.325165 7.312272 6.219064 4.920526 37 H 2.886674 4.220066 5.268319 5.306643 4.317282 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320594 9.469714 9.576153 8.553787 7.267135 43 H 7.738685 8.987926 9.342320 8.528649 7.203496 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859951 4.163398 0.000000 34 H 11.975935 5.211652 3.837769 0.000000 35 H 13.263214 6.136677 7.332017 4.263156 0.000000 36 H 8.629115 6.780611 5.430800 4.509919 5.818790 37 H 6.600099 10.702227 7.246456 6.963595 10.042290 38 H 4.577257 12.504114 9.267398 8.838255 11.399836 39 H 2.671444 14.637277 11.605948 11.018124 13.107284 40 H 2.674208 13.299233 11.374069 10.289246 11.054639 41 H 4.595268 10.878924 8.945072 7.879070 8.937687 42 H 10.898832 4.583464 3.831372 4.534611 6.143607 43 H 10.716418 5.131479 2.763153 4.512170 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611110 2.214125 0.000000 39 H 8.327162 4.662697 2.451957 0.000000 40 H 6.541645 6.332074 4.959925 4.304430 0.000000 41 H 4.109043 4.800549 4.301304 4.958711 2.479728 42 H 2.672823 7.088568 8.495610 10.404707 8.888843 43 H 3.319247 6.071367 7.702986 9.812184 9.057413 41 42 43 41 H 0.000000 42 H 6.523313 0.000000 43 H 6.685872 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168474 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277036183 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1781 1290. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3216 1003. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000839 0.000000149 0.000000276 2 9 -0.000001278 -0.000001453 0.000000628 3 9 -0.000001320 -0.000000043 -0.000000542 4 8 0.000000085 -0.000000009 0.000000047 5 1 0.000000050 -0.000000363 0.000000319 6 7 -0.000000917 0.000000230 -0.000000558 7 7 -0.000001243 0.000000297 -0.000000743 8 7 -0.000000738 0.000000326 -0.000000643 9 7 0.000000398 0.000000167 0.000000021 10 7 0.000001729 0.000000443 0.000000348 11 6 -0.000001264 0.000000214 -0.000000672 12 6 -0.000000427 0.000000335 -0.000000426 13 6 -0.000000552 0.000000439 -0.000000555 14 6 -0.000000352 0.000000002 -0.000000133 15 6 -0.000000804 -0.000000427 0.000000012 16 6 -0.000000832 -0.000000773 0.000000269 17 6 -0.000001279 -0.000001058 0.000000350 18 6 -0.000001683 -0.000001111 0.000000199 19 6 -0.000001753 -0.000000776 -0.000000136 20 6 -0.000001221 -0.000000347 -0.000000176 21 6 -0.000000173 0.000000071 -0.000000173 22 6 0.000000343 0.000000065 0.000000083 23 6 0.000001281 0.000000187 0.000000349 24 6 0.000000891 0.000000176 0.000000262 25 6 0.000001102 0.000000273 0.000000241 26 6 0.000001630 0.000000338 0.000000390 27 6 0.000001788 0.000000385 0.000000445 28 6 0.000001428 0.000000339 0.000000304 29 6 0.000000903 0.000000283 0.000000158 30 6 0.000000758 0.000000192 0.000000094 31 6 0.000001597 0.000000420 0.000000378 32 1 -0.000001679 0.000000147 -0.000000823 33 1 -0.000000077 0.000000359 -0.000000325 34 1 -0.000000527 -0.000000773 0.000000401 35 1 -0.000002014 -0.000001418 0.000000319 36 1 -0.000000485 0.000000100 -0.000000269 37 1 0.000001643 0.000000203 0.000000515 38 1 0.000001914 0.000000334 0.000000519 39 1 0.000002201 0.000000429 0.000000573 40 1 0.000000614 0.000000272 0.000000045 41 1 0.000000329 0.000000179 -0.000000007 42 1 -0.000000772 0.000000524 -0.000000755 43 1 -0.000000135 0.000000676 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002201 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000015 Search for a local minimum. Step number 177 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 7.28D-12 DEPred=-3.48D-12 R=-2.09D+00 Trust test=-2.09D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.12260827D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 -0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 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-0.00000 0.00938 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D29 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 -0.00000 -0.00000 1.14619 D31 -0.96776 -0.00000 0.00000 -0.00000 -0.00000 -0.96776 D32 -3.01125 -0.00000 0.00000 -0.00000 -0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 -0.00000 -0.00000 -3.04700 D34 1.12223 -0.00000 0.00000 -0.00000 -0.00000 1.12223 D35 -0.92126 -0.00000 0.00000 -0.00000 -0.00000 -0.92126 D36 -0.95802 -0.00000 0.00000 -0.00000 -0.00000 -0.95802 D37 -3.07197 0.00000 0.00000 -0.00000 -0.00000 -3.07197 D38 1.16773 0.00000 0.00000 -0.00000 -0.00000 1.16773 D39 -0.04576 0.00000 0.00000 0.00000 0.00000 -0.04576 D40 -3.12752 -0.00000 0.00000 0.00000 0.00000 -3.12752 D41 1.99850 -0.00000 0.00000 0.00000 0.00000 1.99850 D42 -1.08325 -0.00000 0.00000 0.00000 0.00000 -1.08325 D43 -2.17921 0.00000 0.00000 0.00000 0.00000 -2.17921 D44 1.02222 0.00000 0.00000 0.00000 0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00000 -0.00000 0.09491 D46 -3.03436 0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00001 -0.00001 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22541 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 -0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00000 -0.00000 -3.12866 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08500 -0.00000 0.00000 -0.00003 -0.00003 -3.08503 D80 0.05690 -0.00000 0.00000 -0.00002 -0.00002 0.05688 D81 0.06757 -0.00000 0.00000 -0.00003 -0.00003 0.06754 D82 -3.07371 -0.00000 0.00000 -0.00003 -0.00003 -3.07373 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D90 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.464337D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197585 5.351219 7.723074 2 9 0 -0.351445 7.412389 1.488954 3 9 0 2.969389 10.153668 4.811159 4 8 0 2.744503 5.923782 5.048024 5 1 0 1.798217 5.735785 4.992919 6 7 0 5.145897 6.096525 1.610931 7 7 0 4.904096 8.155168 2.515771 8 7 0 4.750341 7.200305 3.458159 9 7 0 1.890981 7.721232 8.747829 10 7 0 -0.116462 9.160989 15.935329 11 6 0 5.139596 7.442889 1.429932 12 6 0 4.892687 5.982992 2.900739 13 6 0 4.428731 7.546258 4.818429 14 6 0 2.933033 7.315287 5.139482 15 6 0 2.023392 8.094936 4.132477 16 6 0 1.200374 7.391783 3.247524 17 6 0 0.433759 8.101278 2.335457 18 6 0 0.406885 9.497972 2.325296 19 6 0 1.252951 10.178779 3.177284 20 6 0 2.057618 9.486813 4.038908 21 6 0 2.582352 7.838042 6.474528 22 6 0 2.215818 7.116936 7.596726 23 6 0 1.756138 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061408 6.429075 12.131476 27 6 0 0.705785 6.899093 13.385335 28 6 0 0.549584 8.275699 13.592401 29 6 0 0.753420 9.173305 12.535713 30 6 0 1.108312 8.692877 11.286398 31 6 0 0.182255 8.764377 14.884820 32 1 0 5.319718 7.913511 0.472836 33 1 0 4.804475 5.067714 3.467806 34 1 0 1.182468 6.309113 3.206037 35 1 0 -0.322596 9.997905 1.688771 36 1 0 2.599812 8.915537 6.602660 37 1 0 1.593524 4.616947 9.948375 38 1 0 1.182663 5.360137 11.993174 39 1 0 0.549767 6.207024 14.205484 40 1 0 0.632169 10.238555 12.699468 41 1 0 1.267608 9.378798 10.462040 42 1 0 4.684207 8.594216 4.960699 43 1 0 5.018561 6.927912 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043452 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653949 5.607055 4.196444 4.772310 7 N 6.504101 5.406180 3.606369 4.006898 4.651469 8 N 5.303318 5.472748 3.704694 2.860169 3.635292 9 N 2.600210 7.603626 4.751535 4.200939 4.248524 10 N 9.343998 14.553713 11.586848 11.713157 11.624730 11 C 7.254939 5.491442 4.846733 4.597254 5.174350 12 C 5.560362 5.615801 4.974265 3.037932 3.743538 13 C 4.270031 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633507 2.789473 2.479143 17 C 6.300819 1.344499 4.095220 4.176008 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631968 4.189152 2.863390 2.976873 23 C 1.686710 8.355095 6.609419 4.428839 4.357954 24 C 2.559289 8.494375 6.074201 4.894456 4.864182 25 C 3.990160 9.714678 7.077527 6.353435 6.299853 26 C 4.678320 10.780832 8.432083 7.298180 7.209891 27 C 6.056614 11.954291 9.446303 8.638191 8.542794 28 C 6.761471 12.167604 9.300131 9.129927 9.053250 29 C 6.313117 11.240659 8.095700 8.401743 8.354752 30 C 5.005045 9.988015 6.893928 7.018712 6.987720 31 C 8.185463 13.474491 10.544045 10.554461 10.470597 32 H 8.299338 5.783226 5.418801 5.614543 6.129814 33 H 4.998355 5.999738 5.571272 2.733756 3.436550 34 H 4.727753 2.553131 4.533223 2.445680 1.975045 35 H 8.022207 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119167 7.677192 5.200578 5.084313 38 H 4.389066 10.812209 8.817690 7.140879 7.037299 39 H 6.743096 12.805281 10.473009 9.421049 9.308708 40 H 7.148502 11.603031 8.227711 9.034590 9.001417 41 H 4.958647 9.327613 5.952221 6.590138 6.592751 42 H 4.932650 6.229567 2.322682 3.301710 4.062094 43 H 3.922625 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565081 14.363224 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798542 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118234 14 C 4.339680 3.387381 2.478443 3.777675 11.369096 15 C 4.483512 3.303910 2.948105 4.632350 12.042539 16 C 4.463550 3.851724 3.561362 5.553272 12.878064 17 C 5.171867 4.474296 4.550285 6.586839 13.652189 18 C 5.876937 4.697266 5.042645 6.827026 13.624260 19 C 5.854340 4.226519 4.602384 6.121895 12.871632 20 C 5.189085 3.492229 3.579965 5.031797 12.097835 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742131 5.841306 4.853709 1.340050 8.896628 23 C 8.464713 7.974434 6.819446 2.304577 7.768996 24 C 8.872235 8.023580 7.007090 1.339337 6.856053 25 C 10.294593 9.331484 8.370364 2.436388 5.385378 26 C 11.290505 10.497972 9.456714 3.715767 4.829081 27 C 12.609333 11.719682 10.723711 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893298 10.112867 4.213148 3.509165 30 C 10.800824 9.571886 8.762047 2.828603 4.830296 31 C 14.420517 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762598 13.109359 35 H 6.717978 5.603384 6.057391 7.740379 14.272607 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182672 8.872570 7.665646 3.341613 7.708177 38 H 11.137345 10.558523 9.431915 4.075382 5.628036 39 H 13.407438 12.625563 11.581728 5.820453 3.487425 40 H 12.668300 11.238218 10.563716 4.851492 3.491760 41 H 10.205713 8.824087 8.119705 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992087 43 H 3.978746 3.228538 2.077084 4.578326 11.842980 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968774 4.736349 3.837539 2.399219 18 C 5.236754 5.727882 5.118608 4.366369 2.801340 19 C 5.064024 5.561365 4.439494 3.856486 2.418341 20 C 4.525812 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577741 2.567447 3.604793 23 C 8.823938 7.182669 5.640567 4.728964 5.828510 24 C 9.024814 7.610191 5.689058 4.789557 5.745715 25 C 10.388016 9.035296 7.007983 6.158270 7.019673 26 C 11.497064 10.004209 8.128198 7.292210 8.227059 27 C 12.762682 11.326788 9.363280 8.551487 9.422394 28 C 13.026413 11.765657 9.620938 8.834877 9.575748 29 C 12.065291 10.961037 8.701244 7.931404 8.566801 30 C 10.722110 9.590841 7.360335 6.558348 7.236953 31 C 14.399846 13.173551 10.993116 10.229284 10.929356 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483175 3.737016 3.829956 2.795546 2.180507 35 H 6.035780 6.692351 6.195194 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900615 6.552526 5.674572 6.790130 38 H 11.470713 9.839949 8.172701 7.338903 8.365196 39 H 13.631163 12.112324 10.244838 9.439311 10.353804 40 H 12.455324 11.501170 9.152766 8.425726 8.940019 41 H 10.015938 9.046876 6.723187 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474620 5.641420 6.060491 5.462002 4.277781 23 C 6.407851 7.592256 8.189987 7.757743 6.643653 24 C 6.517462 7.594279 7.959654 7.360595 6.286516 25 C 7.820765 8.806673 9.051005 8.393174 7.398449 26 C 8.937042 9.957520 10.296004 9.709507 8.708149 27 C 10.161819 11.118411 11.365209 10.735923 9.791805 28 C 10.402947 11.258892 11.334107 10.610896 9.747317 29 C 9.468053 10.261416 10.221454 9.425535 8.602029 30 C 8.144005 8.995797 9.024496 8.245396 7.352389 31 C 11.762110 12.569386 12.582936 11.841171 11.030535 32 H 4.994005 5.232323 5.484346 5.383686 5.082662 33 H 4.294108 5.439474 6.345968 6.230627 5.234484 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854258 4.841901 3.891403 2.682006 37 H 7.263311 8.452345 9.129286 8.769130 7.671557 38 H 8.978546 10.067086 10.544732 10.047098 9.003630 39 H 11.041007 12.020782 12.328407 11.742679 10.788415 40 H 9.887680 10.583953 10.403013 9.542586 8.809218 41 H 7.483448 8.268538 8.183010 7.328565 6.472434 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359710 33 H 4.653270 5.286627 6.634089 7.234621 8.680102 34 H 3.870444 4.582416 6.217925 6.558612 7.926467 35 H 6.000600 7.046095 9.119500 8.855517 9.882822 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746347 2.166696 39 H 8.158388 6.875999 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112926 5.920514 7.114297 43 H 2.777341 3.505475 5.240662 5.412080 6.726023 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500426 13.749547 13.964539 12.959597 11.630842 33 H 9.535357 10.886256 11.441271 10.746806 9.377303 34 H 8.927067 10.207518 10.589833 9.768855 8.424967 35 H 11.122145 12.143715 12.059150 10.931327 9.791069 36 H 6.254357 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320610 9.469729 9.576160 8.553786 7.267133 43 H 7.738704 8.987944 9.342329 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975923 5.211652 3.837777 0.000000 35 H 13.263188 6.136685 7.332025 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702228 7.246459 6.963585 10.042275 38 H 4.577257 12.504124 9.267412 8.838231 11.399799 39 H 2.671444 14.637286 11.605959 11.018102 13.107246 40 H 2.674208 13.299229 11.374063 10.289246 11.054634 41 H 4.595268 10.878918 8.945065 7.879074 8.937689 42 H 10.898839 4.583465 3.831372 4.534613 6.143608 43 H 10.716426 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109038 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495633 10.404726 8.888836 43 H 3.319245 6.071376 7.703015 9.812208 9.057405 41 42 43 41 H 0.000000 42 H 6.523302 0.000000 43 H 6.685859 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278417505 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000023 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2337 1853. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2542. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3340 2671. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000911 0.000000085 0.000000279 2 9 -0.000001268 -0.000001442 0.000000651 3 9 -0.000001280 -0.000000009 -0.000000512 4 8 0.000000024 -0.000000105 0.000000082 5 1 0.000000128 -0.000000342 0.000000327 6 7 -0.000000786 0.000000237 -0.000000525 7 7 -0.000001251 0.000000267 -0.000000752 8 7 -0.000000721 0.000000369 -0.000000527 9 7 0.000000423 0.000000137 0.000000080 10 7 0.000001736 0.000000452 0.000000378 11 6 -0.000001328 0.000000217 -0.000000739 12 6 -0.000000548 0.000000309 -0.000000510 13 6 -0.000000457 0.000000413 -0.000000546 14 6 -0.000000345 0.000000011 -0.000000169 15 6 -0.000000847 -0.000000358 -0.000000051 16 6 -0.000000850 -0.000000751 0.000000247 17 6 -0.000001289 -0.000001138 0.000000351 18 6 -0.000001717 -0.000001113 0.000000184 19 6 -0.000001656 -0.000000730 -0.000000072 20 6 -0.000001319 -0.000000412 -0.000000242 21 6 -0.000000195 0.000000080 -0.000000093 22 6 0.000000288 0.000000133 -0.000000001 23 6 0.000001191 0.000000193 0.000000379 24 6 0.000000934 0.000000197 0.000000195 25 6 0.000001101 0.000000231 0.000000264 26 6 0.000001634 0.000000318 0.000000432 27 6 0.000001803 0.000000362 0.000000440 28 6 0.000001426 0.000000370 0.000000322 29 6 0.000000894 0.000000282 0.000000133 30 6 0.000000720 0.000000262 0.000000142 31 6 0.000001602 0.000000386 0.000000288 32 1 -0.000001673 0.000000145 -0.000000807 33 1 -0.000000078 0.000000376 -0.000000331 34 1 -0.000000510 -0.000000764 0.000000403 35 1 -0.000002009 -0.000001411 0.000000294 36 1 -0.000000473 0.000000088 -0.000000279 37 1 0.000001652 0.000000219 0.000000514 38 1 0.000001929 0.000000353 0.000000524 39 1 0.000002212 0.000000432 0.000000567 40 1 0.000000614 0.000000259 0.000000037 41 1 0.000000326 0.000000175 -0.000000004 42 1 -0.000000794 0.000000516 -0.000000735 43 1 -0.000000153 0.000000700 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 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 178 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 1.23D-11 DEPred=-2.46D-12 R=-4.98D+00 Trust test=-4.98D+00 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.45086410D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 -0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 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1.02222 D45 0.09491 0.00000 0.00000 0.00000 0.00000 0.09492 D46 -3.03436 -0.00000 0.00000 0.00000 0.00000 -3.03436 D47 -1.95968 0.00000 0.00000 0.00000 0.00000 -1.95968 D48 1.19423 0.00000 0.00000 0.00000 0.00000 1.19423 D49 2.22541 0.00000 0.00000 0.00000 0.00000 2.22541 D50 -0.90387 0.00000 0.00000 0.00000 0.00000 -0.90386 D51 -3.10682 0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 -0.00000 -0.00000 -0.02302 D54 3.05273 -0.00000 0.00000 -0.00000 -0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 -0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 -0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 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0.00002 0.06756 D82 -3.07373 0.00000 0.00000 0.00002 0.00002 -3.07371 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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=-1.298632D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197576 5.351219 7.723073 2 9 0 -0.351436 7.412397 1.488941 3 9 0 2.969389 10.153668 4.811160 4 8 0 2.744493 5.923782 5.048023 5 1 0 1.798207 5.735787 4.992918 6 7 0 5.145897 6.096523 1.610934 7 7 0 4.904100 8.155166 2.515778 8 7 0 4.750339 7.200301 3.458164 9 7 0 1.890976 7.721232 8.747830 10 7 0 -0.116452 9.160987 15.935334 11 6 0 5.139601 7.442888 1.429938 12 6 0 4.892682 5.982989 2.900742 13 6 0 4.428726 7.546253 4.818433 14 6 0 2.933026 7.315287 5.139482 15 6 0 2.023391 8.094938 4.132474 16 6 0 1.200375 7.391787 3.247517 17 6 0 0.433766 8.101283 2.335447 18 6 0 0.406895 9.497977 2.325285 19 6 0 1.252959 10.178783 3.177277 20 6 0 2.057620 9.486815 4.038905 21 6 0 2.582345 7.838042 6.474528 22 6 0 2.215811 7.116936 7.596725 23 6 0 1.756132 5.499255 9.344247 24 6 0 1.640003 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061430 6.429076 12.131483 27 6 0 0.705810 6.899093 13.385342 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753403 9.173303 12.535711 30 6 0 1.108292 8.692875 11.286395 31 6 0 0.182262 8.764375 14.884824 32 1 0 5.319728 7.913510 0.472843 33 1 0 4.804465 5.067710 3.467807 34 1 0 1.182467 6.309117 3.206030 35 1 0 -0.322581 9.997912 1.688757 36 1 0 2.599805 8.915537 6.602659 37 1 0 1.593517 4.616948 9.948375 38 1 0 1.182702 5.360140 11.993184 39 1 0 0.549809 6.207025 14.205496 40 1 0 0.632136 10.238552 12.699463 41 1 0 1.267572 9.378796 10.462034 42 1 0 4.684204 8.594211 4.960705 43 1 0 5.018553 6.927905 5.499766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043459 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785882 4.439576 4.574098 0.966353 0.000000 6 N 6.826881 5.653943 5.607054 4.196446 4.772313 7 N 6.504100 5.406178 3.606369 4.006899 4.651472 8 N 5.303316 5.472745 3.704693 2.860170 3.635294 9 N 2.600210 7.603634 4.751535 4.200939 4.248524 10 N 9.343997 14.553730 11.586849 11.713156 11.624731 11 C 7.254939 5.491439 4.846732 4.597256 5.174353 12 C 5.560360 5.615796 4.974265 3.037933 3.743539 13 C 4.270028 5.826953 2.988030 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018857 2.345450 3.633507 2.789473 2.479145 17 C 6.300825 1.344499 4.095220 4.176008 3.810436 18 C 7.038342 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631974 4.189151 2.863390 2.976874 23 C 1.686710 8.355105 6.609419 4.428839 4.357956 24 C 2.559289 8.494385 6.074201 4.894456 4.864183 25 C 3.990160 9.714691 7.077528 6.353435 6.299854 26 C 4.678320 10.780853 8.432082 7.298179 7.209896 27 C 6.056614 11.954313 9.446303 8.638191 8.542798 28 C 6.761471 12.167619 9.300132 9.129927 9.053251 29 C 6.313117 11.240666 8.095702 8.401743 8.354750 30 C 5.005044 9.988020 6.893930 7.018712 6.987718 31 C 8.185463 13.474508 10.544046 10.554461 10.470598 32 H 8.299337 5.783223 5.418800 5.614546 6.129818 33 H 4.998353 5.999732 5.571271 2.733757 3.436550 34 H 4.727758 2.553131 4.533223 2.445680 1.975047 35 H 8.022214 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092567 2.208853 3.374674 3.653031 37 H 2.419920 9.119178 7.677192 5.200578 5.084315 38 H 4.389065 10.812236 8.817688 7.140878 7.037306 39 H 6.743096 12.805308 10.473008 9.421049 9.308714 40 H 7.148502 11.603033 8.227714 9.034590 9.001414 41 H 4.958647 9.327609 5.952225 6.590138 6.592747 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922619 6.719987 3.883142 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010584 6.935826 6.035552 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798541 14.321022 13 C 3.592228 2.428781 1.439948 4.680913 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632354 12.042545 16 C 4.463547 3.851722 3.561359 5.553278 12.878074 17 C 5.171862 4.474294 4.550282 6.586847 13.652203 18 C 5.876932 4.697263 5.042641 6.827034 13.624275 19 C 5.854335 4.226516 4.602382 6.121901 12.871644 20 C 5.189082 3.492228 3.579964 5.031801 12.097842 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853707 1.340050 8.896628 23 C 8.464712 7.974431 6.819443 2.304578 7.768995 24 C 8.872234 8.023577 7.007087 1.339337 6.856052 25 C 10.294591 9.331481 8.370360 2.436388 5.385378 26 C 11.290500 10.497966 9.456707 3.715767 4.829081 27 C 12.609329 11.719676 10.723704 4.856651 3.506385 28 C 13.016546 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893298 10.112868 4.213149 3.509165 30 C 10.800826 9.571887 8.762048 2.828604 4.830296 31 C 14.420515 13.253686 12.404927 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588493 14.014620 34 H 4.277651 4.211282 3.686122 5.762604 13.109368 35 H 6.717971 5.603380 6.057387 7.740388 14.272627 36 H 6.272698 4.752951 4.177880 2.555496 9.723020 37 H 9.182672 8.872567 7.665643 3.341613 7.708175 38 H 11.137337 10.558513 9.431903 4.075381 5.628036 39 H 13.407431 12.625554 11.581718 5.820453 3.487425 40 H 12.668303 11.238221 10.563720 4.851493 3.491760 41 H 10.205718 8.824092 8.119711 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992081 43 H 3.978746 3.228537 2.077084 4.578321 11.842973 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769658 2.560709 1.565043 0.000000 16 C 4.338629 3.967126 3.593589 2.566605 1.398186 17 C 4.837180 4.968768 4.736347 3.837539 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064020 5.561361 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523018 3.577738 2.567447 3.604795 23 C 8.823936 7.182667 5.640563 4.728964 5.828514 24 C 9.024812 7.610189 5.689054 4.789557 5.745719 25 C 10.388014 9.035294 7.007979 6.158270 7.019678 26 C 11.497058 10.004202 8.128189 7.292209 8.227066 27 C 12.762676 11.326782 9.363271 8.551486 9.422401 28 C 13.026411 11.765654 9.620934 8.834878 9.575754 29 C 12.065292 10.961038 8.701245 7.931405 8.566804 30 C 10.722111 9.590843 7.360337 6.558349 7.236956 31 C 14.399844 13.173549 10.993111 10.229284 10.929361 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483174 3.737011 3.829954 2.795546 2.180507 35 H 6.035774 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665981 37 H 9.650100 7.900614 6.552522 5.674572 6.790134 38 H 11.470704 9.839939 8.172687 7.338901 8.365204 39 H 13.631156 12.112316 10.244827 9.439310 10.353812 40 H 12.455327 11.501174 9.152770 8.425728 8.940021 41 H 10.015942 9.046881 6.723194 5.946542 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670940 4.970330 4.256547 2.987649 22 C 4.474624 5.641425 6.060496 5.462006 4.277784 23 C 6.407858 7.592264 8.189996 7.757749 6.643657 24 C 6.517469 7.594288 7.959664 7.360602 6.286520 25 C 7.820773 8.806684 9.051017 8.393183 7.398454 26 C 8.937055 9.957538 10.296023 9.709520 8.708156 27 C 10.161832 11.118429 11.365228 10.735937 9.791812 28 C 10.402957 11.258905 11.334121 10.610907 9.747323 29 C 9.468058 10.261422 10.221462 9.425542 8.602034 30 C 8.144008 8.995802 9.024502 8.245402 7.352393 31 C 11.762120 12.569400 12.582951 11.841183 11.030542 32 H 4.994004 5.232320 5.484341 5.383682 5.082660 33 H 4.294103 5.439468 6.345963 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682006 37 H 7.263318 8.452355 9.129295 8.769137 7.671560 38 H 8.978562 10.067108 10.544754 10.047113 9.003637 39 H 11.041023 12.020804 12.328430 11.742695 10.788423 40 H 9.887682 10.583955 10.403016 9.542590 8.809221 41 H 7.483446 8.268536 8.183009 7.328566 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470386 5.546248 4.968856 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860509 10.016240 11.359708 33 H 4.653271 5.286627 6.634087 7.234619 8.680100 34 H 3.870446 4.582420 6.217932 6.558619 7.926475 35 H 6.000603 7.046101 9.119511 8.855529 9.882837 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209232 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950941 6.187928 5.914539 4.624443 3.405366 41 H 4.472444 3.771626 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112920 5.920508 7.114291 43 H 2.777341 3.505472 5.240655 5.412073 6.726016 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500421 13.749542 13.964537 12.959598 11.630843 33 H 9.535350 10.886250 11.441269 10.746808 9.377304 34 H 8.927080 10.207530 10.589842 9.768859 8.424970 35 H 11.122167 12.143738 12.059168 10.931337 9.791077 36 H 6.254356 7.325166 7.312272 6.219063 4.920526 37 H 2.886674 4.220066 5.268319 5.306644 4.317282 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320598 9.469718 9.576155 8.553786 7.267134 43 H 7.738690 8.987931 9.342323 8.528648 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859952 4.163398 0.000000 34 H 11.975932 5.211652 3.837771 0.000000 35 H 13.263208 6.136678 7.332019 4.263156 0.000000 36 H 8.629115 6.780611 5.430800 4.509919 5.818790 37 H 6.600100 10.702228 7.246457 6.963592 10.042286 38 H 4.577257 12.504117 9.267402 8.838248 11.399826 39 H 2.671444 14.637280 11.605951 11.018118 13.107274 40 H 2.674208 13.299232 11.374067 10.289247 11.054639 41 H 4.595268 10.878923 8.945070 7.879071 8.937688 42 H 10.898834 4.583464 3.831372 4.534612 6.143608 43 H 10.716420 5.131479 2.763153 4.512170 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541644 6.332075 4.959925 4.304430 0.000000 41 H 4.109042 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088570 8.495616 10.404712 8.888841 43 H 3.319246 6.071369 7.702994 9.812190 9.057410 41 42 43 41 H 0.000000 42 H 6.523310 0.000000 43 H 6.685868 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277370260 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1790. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2582 1405. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000855 0.000000131 0.000000274 2 9 -0.000001275 -0.000001449 0.000000634 3 9 -0.000001298 -0.000000026 -0.000000525 4 8 0.000000069 -0.000000021 0.000000058 5 1 0.000000065 -0.000000363 0.000000320 6 7 -0.000000889 0.000000237 -0.000000548 7 7 -0.000001247 0.000000289 -0.000000741 8 7 -0.000000732 0.000000333 -0.000000625 9 7 0.000000396 0.000000163 0.000000031 10 7 0.000001732 0.000000443 0.000000348 11 6 -0.000001277 0.000000211 -0.000000688 12 6 -0.000000455 0.000000331 -0.000000440 13 6 -0.000000532 0.000000432 -0.000000554 14 6 -0.000000349 0.000000010 -0.000000150 15 6 -0.000000827 -0.000000428 -0.000000013 16 6 -0.000000830 -0.000000757 0.000000270 17 6 -0.000001268 -0.000001074 0.000000363 18 6 -0.000001690 -0.000001111 0.000000198 19 6 -0.000001742 -0.000000766 -0.000000136 20 6 -0.000001255 -0.000000379 -0.000000194 21 6 -0.000000173 0.000000066 -0.000000165 22 6 0.000000331 0.000000074 0.000000087 23 6 0.000001262 0.000000177 0.000000348 24 6 0.000000909 0.000000194 0.000000239 25 6 0.000001102 0.000000270 0.000000245 26 6 0.000001629 0.000000328 0.000000408 27 6 0.000001790 0.000000388 0.000000450 28 6 0.000001429 0.000000341 0.000000307 29 6 0.000000900 0.000000279 0.000000158 30 6 0.000000750 0.000000211 0.000000103 31 6 0.000001597 0.000000414 0.000000363 32 1 -0.000001678 0.000000147 -0.000000819 33 1 -0.000000077 0.000000362 -0.000000326 34 1 -0.000000524 -0.000000766 0.000000403 35 1 -0.000002011 -0.000001418 0.000000315 36 1 -0.000000483 0.000000103 -0.000000272 37 1 0.000001644 0.000000205 0.000000515 38 1 0.000001917 0.000000336 0.000000520 39 1 0.000002204 0.000000430 0.000000570 40 1 0.000000614 0.000000270 0.000000043 41 1 0.000000328 0.000000178 -0.000000008 42 1 -0.000000774 0.000000524 -0.000000751 43 1 -0.000000138 0.000000681 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 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 0.000000010 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= -2.73D-12 DEPred=-1.30D-12 R= 2.10D+00 Trust test= 2.10D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.69265017D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 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 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 -0.00000 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2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 -0.00000 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0.00938 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D29 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D30 1.14619 -0.00000 0.00000 -0.00000 -0.00000 1.14619 D31 -0.96776 -0.00000 0.00000 -0.00000 -0.00000 -0.96776 D32 -3.01125 -0.00000 0.00000 -0.00000 -0.00000 -3.01125 D33 -3.04700 -0.00000 0.00000 -0.00000 -0.00000 -3.04700 D34 1.12223 -0.00000 0.00000 -0.00000 -0.00000 1.12223 D35 -0.92126 -0.00000 0.00000 -0.00000 -0.00000 -0.92126 D36 -0.95802 -0.00000 0.00000 -0.00000 -0.00000 -0.95802 D37 -3.07197 0.00000 0.00000 -0.00000 -0.00000 -3.07197 D38 1.16773 0.00000 0.00000 -0.00000 -0.00000 1.16773 D39 -0.04576 -0.00000 0.00000 0.00000 0.00000 -0.04576 D40 -3.12752 -0.00000 0.00000 0.00000 0.00000 -3.12752 D41 1.99850 -0.00000 0.00000 0.00000 0.00000 1.99850 D42 -1.08325 -0.00000 0.00000 0.00000 0.00000 -1.08325 D43 -2.17921 0.00000 0.00000 0.00000 0.00000 -2.17921 D44 1.02222 0.00000 0.00000 0.00000 0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00000 -0.00000 0.09491 D46 -3.03436 0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00000 -0.00000 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00000 -0.00000 2.22541 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00000 -0.00000 -3.12866 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08501 -0.00000 0.00000 -0.00002 -0.00002 -3.08503 D80 0.05690 -0.00000 0.00000 -0.00002 -0.00002 0.05688 D81 0.06756 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-0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 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=-9.816167D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197584 5.351219 7.723074 2 9 0 -0.351443 7.412390 1.488953 3 9 0 2.969389 10.153668 4.811159 4 8 0 2.744502 5.923782 5.048024 5 1 0 1.798215 5.735785 4.992919 6 7 0 5.145897 6.096525 1.610931 7 7 0 4.904097 8.155168 2.515772 8 7 0 4.750341 7.200305 3.458160 9 7 0 1.890980 7.721232 8.747829 10 7 0 -0.116461 9.160989 15.935329 11 6 0 5.139597 7.442889 1.429933 12 6 0 4.892686 5.982992 2.900739 13 6 0 4.428730 7.546257 4.818430 14 6 0 2.933032 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132477 16 6 0 1.200374 7.391783 3.247523 17 6 0 0.433760 8.101278 2.335455 18 6 0 0.406886 9.497972 2.325294 19 6 0 1.252952 10.178780 3.177283 20 6 0 2.057618 9.486813 4.038908 21 6 0 2.582351 7.838042 6.474528 22 6 0 2.215817 7.116936 7.596726 23 6 0 1.756137 5.499255 9.344247 24 6 0 1.640006 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061411 6.429075 12.131477 27 6 0 0.705788 6.899093 13.385336 28 6 0 0.549584 8.275699 13.592402 29 6 0 0.753418 9.173305 12.535713 30 6 0 1.108309 8.692877 11.286398 31 6 0 0.182256 8.764377 14.884821 32 1 0 5.319720 7.913511 0.472837 33 1 0 4.804473 5.067714 3.467806 34 1 0 1.182468 6.309113 3.206036 35 1 0 -0.322594 9.997906 1.688769 36 1 0 2.599811 8.915537 6.602660 37 1 0 1.593523 4.616947 9.948375 38 1 0 1.182668 5.360138 11.993175 39 1 0 0.549772 6.207024 14.205485 40 1 0 0.632165 10.238555 12.699467 41 1 0 1.267604 9.378798 10.462039 42 1 0 4.684206 8.594216 4.960700 43 1 0 5.018560 6.927911 5.499762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043453 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653948 5.607054 4.196444 4.772310 7 N 6.504101 5.406180 3.606369 4.006898 4.651470 8 N 5.303318 5.472747 3.704693 2.860169 3.635292 9 N 2.600210 7.603627 4.751535 4.200939 4.248524 10 N 9.343998 14.553715 11.586848 11.713157 11.624730 11 C 7.254939 5.491442 4.846732 4.597254 5.174351 12 C 5.560362 5.615801 4.974265 3.037932 3.743538 13 C 4.270031 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018853 2.345450 3.633507 2.789473 2.479143 17 C 6.300820 1.344499 4.095220 4.176008 3.810435 18 C 7.038337 2.371536 3.629860 5.064834 4.817268 19 C 6.697902 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631969 4.189152 2.863390 2.976873 23 C 1.686710 8.355096 6.609419 4.428839 4.357955 24 C 2.559289 8.494376 6.074201 4.894456 4.864182 25 C 3.990160 9.714680 7.077527 6.353435 6.299853 26 C 4.678320 10.780834 8.432083 7.298180 7.209892 27 C 6.056614 11.954294 9.446303 8.638191 8.542794 28 C 6.761471 12.167606 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095700 8.401743 8.354752 30 C 5.005045 9.988015 6.893928 7.018712 6.987720 31 C 8.185463 13.474494 10.544045 10.554461 10.470597 32 H 8.299338 5.783226 5.418800 5.614544 6.129815 33 H 4.998355 5.999737 5.571271 2.733756 3.436550 34 H 4.727754 2.553131 4.533223 2.445680 1.975045 35 H 8.022208 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119168 7.677192 5.200578 5.084313 38 H 4.389066 10.812212 8.817690 7.140879 7.037300 39 H 6.743096 12.805284 10.473009 9.421049 9.308708 40 H 7.148502 11.603031 8.227711 9.034590 9.001416 41 H 4.958647 9.327613 5.952222 6.590138 6.592751 42 H 4.932649 6.229567 2.322682 3.301710 4.062094 43 H 3.922624 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565080 14.363223 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798542 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369096 15 C 4.483512 3.303910 2.948105 4.632350 12.042540 16 C 4.463550 3.851723 3.561362 5.553273 12.878065 17 C 5.171866 4.474296 4.550285 6.586840 13.652191 18 C 5.876936 4.697266 5.042644 6.827027 13.624262 19 C 5.854339 4.226518 4.602384 6.121896 12.871633 20 C 5.189084 3.492229 3.579965 5.031798 12.097836 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742131 5.841306 4.853708 1.340050 8.896628 23 C 8.464713 7.974433 6.819446 2.304577 7.768995 24 C 8.872235 8.023580 7.007089 1.339337 6.856053 25 C 10.294593 9.331483 8.370363 2.436388 5.385378 26 C 11.290505 10.497972 9.456713 3.715767 4.829081 27 C 12.609333 11.719681 10.723710 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893298 10.112867 4.213149 3.509165 30 C 10.800824 9.571886 8.762047 2.828603 4.830296 31 C 14.420517 13.253689 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762599 13.109360 35 H 6.717977 5.603383 6.057391 7.740380 14.272610 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872569 7.665646 3.341613 7.708177 38 H 11.137344 10.558522 9.431913 4.075382 5.628036 39 H 13.407437 12.625561 11.581727 5.820453 3.487425 40 H 12.668300 11.238218 10.563716 4.851492 3.491760 41 H 10.205713 8.824087 8.119706 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786080 11.992086 43 H 3.978746 3.228538 2.077084 4.578325 11.842979 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837183 4.968773 4.736348 3.837539 2.399219 18 C 5.236753 5.727881 5.118608 4.366369 2.801340 19 C 5.064024 5.561364 4.439494 3.856486 2.418341 20 C 4.525811 4.648634 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832573 5.523019 3.577740 2.567447 3.604793 23 C 8.823938 7.182669 5.640566 4.728964 5.828511 24 C 9.024814 7.610191 5.689057 4.789557 5.745715 25 C 10.388015 9.035296 7.007983 6.158270 7.019674 26 C 11.497063 10.004208 8.128197 7.292210 8.227060 27 C 12.762681 11.326787 9.363279 8.551487 9.422395 28 C 13.026413 11.765657 9.620937 8.834877 9.575749 29 C 12.065291 10.961037 8.701244 7.931404 8.566801 30 C 10.722110 9.590842 7.360335 6.558348 7.236953 31 C 14.399846 13.173551 10.993115 10.229284 10.929356 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483175 3.737015 3.829956 2.795546 2.180507 35 H 6.035779 6.692350 6.195194 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900615 6.552526 5.674573 6.790131 38 H 11.470712 9.839948 8.172699 7.338903 8.365197 39 H 13.631163 12.112323 10.244836 9.439311 10.353805 40 H 12.455324 11.501171 9.152766 8.425726 8.940019 41 H 10.015938 9.046877 6.723188 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474620 5.641420 6.060491 5.462003 4.277782 23 C 6.407852 7.592257 8.189989 7.757744 6.643654 24 C 6.517463 7.594280 7.959656 7.360596 6.286516 25 C 7.820766 8.806674 9.051007 8.393175 7.398450 26 C 8.937044 9.957522 10.296007 9.709509 8.708150 27 C 10.161821 11.118413 11.365212 10.735925 9.791806 28 C 10.402949 11.258893 11.334109 10.610897 9.747318 29 C 9.468054 10.261417 10.221455 9.425536 8.602030 30 C 8.144005 8.995798 9.024497 8.245397 7.352390 31 C 11.762111 12.569388 12.582938 11.841173 11.030536 32 H 4.994005 5.232323 5.484346 5.383685 5.082661 33 H 4.294107 5.439473 6.345967 6.230626 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891403 2.682006 37 H 7.263312 8.452347 9.129287 8.769131 7.671557 38 H 8.978548 10.067088 10.544735 10.047100 9.003630 39 H 11.041009 12.020785 12.328410 11.742681 10.788416 40 H 9.887680 10.583953 10.403013 9.542586 8.809218 41 H 7.483448 8.268538 8.183010 7.328565 6.472435 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359710 33 H 4.653271 5.286627 6.634089 7.234621 8.680102 34 H 3.870445 4.582417 6.217926 6.558613 7.926468 35 H 6.000600 7.046096 9.119502 8.855518 9.882824 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746347 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771625 4.066814 2.666870 2.148453 42 H 2.698383 3.901785 6.112925 5.920513 7.114296 43 H 2.777341 3.505475 5.240661 5.412079 6.726022 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500425 13.749546 13.964539 12.959597 11.630842 33 H 9.535356 10.886256 11.441271 10.746807 9.377303 34 H 8.927068 10.207519 10.589835 9.768856 8.424967 35 H 11.122148 12.143718 12.059152 10.931329 9.791070 36 H 6.254357 7.325166 7.312271 6.219061 4.920524 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320608 9.469727 9.576159 8.553786 7.267133 43 H 7.738702 8.987942 9.342328 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975924 5.211653 3.837776 0.000000 35 H 13.263191 6.136684 7.332024 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702229 7.246459 6.963586 10.042276 38 H 4.577257 12.504123 9.267411 8.838234 11.399802 39 H 2.671444 14.637286 11.605959 11.018104 13.107250 40 H 2.674208 13.299229 11.374064 10.289246 11.054635 41 H 4.595268 10.878919 8.945065 7.879073 8.937689 42 H 10.898839 4.583465 3.831372 4.534613 6.143608 43 H 10.716426 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109039 4.800551 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495631 10.404724 8.888836 43 H 3.319245 6.071375 7.703013 9.812205 9.057405 41 42 43 41 H 0.000000 42 H 6.523303 0.000000 43 H 6.685860 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278276118 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000015 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2711 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2834 2589. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000900 0.000000099 0.000000276 2 9 -0.000001273 -0.000001447 0.000000644 3 9 -0.000001288 -0.000000015 -0.000000517 4 8 0.000000033 -0.000000091 0.000000076 5 1 0.000000118 -0.000000345 0.000000326 6 7 -0.000000808 0.000000236 -0.000000535 7 7 -0.000001250 0.000000270 -0.000000747 8 7 -0.000000725 0.000000364 -0.000000548 9 7 0.000000424 0.000000139 0.000000067 10 7 0.000001735 0.000000451 0.000000374 11 6 -0.000001317 0.000000214 -0.000000729 12 6 -0.000000527 0.000000315 -0.000000492 13 6 -0.000000473 0.000000418 -0.000000547 14 6 -0.000000349 0.000000009 -0.000000158 15 6 -0.000000837 -0.000000363 -0.000000040 16 6 -0.000000846 -0.000000757 0.000000252 17 6 -0.000001287 -0.000001127 0.000000352 18 6 -0.000001712 -0.000001109 0.000000184 19 6 -0.000001667 -0.000000737 -0.000000076 20 6 -0.000001303 -0.000000403 -0.000000234 21 6 -0.000000192 0.000000078 -0.000000105 22 6 0.000000295 0.000000127 0.000000008 23 6 0.000001206 0.000000189 0.000000377 24 6 0.000000923 0.000000196 0.000000208 25 6 0.000001101 0.000000236 0.000000262 26 6 0.000001634 0.000000321 0.000000425 27 6 0.000001801 0.000000365 0.000000440 28 6 0.000001427 0.000000366 0.000000316 29 6 0.000000895 0.000000282 0.000000137 30 6 0.000000726 0.000000252 0.000000135 31 6 0.000001600 0.000000393 0.000000305 32 1 -0.000001674 0.000000145 -0.000000810 33 1 -0.000000077 0.000000373 -0.000000331 34 1 -0.000000514 -0.000000766 0.000000402 35 1 -0.000002011 -0.000001412 0.000000297 36 1 -0.000000474 0.000000087 -0.000000277 37 1 0.000001650 0.000000216 0.000000515 38 1 0.000001927 0.000000350 0.000000523 39 1 0.000002211 0.000000431 0.000000568 40 1 0.000000614 0.000000261 0.000000038 41 1 0.000000326 0.000000175 -0.000000005 42 1 -0.000000791 0.000000516 -0.000000739 43 1 -0.000000150 0.000000697 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002211 RMS 0.000000773 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 180 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 Trust test= 0.00D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.07883785D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 -0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23554 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 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0.00001 0.06756 D82 -3.07373 0.00000 0.00000 0.00001 0.00001 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.599621D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197578 5.351219 7.723073 2 9 0 -0.351438 7.412395 1.488944 3 9 0 2.969389 10.153668 4.811160 4 8 0 2.744496 5.923782 5.048024 5 1 0 1.798209 5.735786 4.992918 6 7 0 5.145897 6.096523 1.610934 7 7 0 4.904099 8.155166 2.515776 8 7 0 4.750340 7.200302 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116454 9.160988 15.935333 11 6 0 5.139600 7.442888 1.429937 12 6 0 4.892683 5.982990 2.900741 13 6 0 4.428727 7.546254 4.818432 14 6 0 2.933028 7.315287 5.139482 15 6 0 2.023391 8.094938 4.132474 16 6 0 1.200375 7.391786 3.247519 17 6 0 0.433764 8.101282 2.335449 18 6 0 0.406893 9.497976 2.325287 19 6 0 1.252957 10.178782 3.177278 20 6 0 2.057620 9.486814 4.038906 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061425 6.429076 12.131481 27 6 0 0.705804 6.899093 13.385341 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753407 9.173304 12.535711 30 6 0 1.108297 8.692876 11.286396 31 6 0 0.182261 8.764375 14.884823 32 1 0 5.319726 7.913511 0.472842 33 1 0 4.804467 5.067711 3.467807 34 1 0 1.182467 6.309116 3.206031 35 1 0 -0.322584 9.997910 1.688760 36 1 0 2.599806 8.915537 6.602659 37 1 0 1.593518 4.616948 9.948375 38 1 0 1.182693 5.360139 11.993182 39 1 0 0.549799 6.207025 14.205493 40 1 0 0.632144 10.238553 12.699464 41 1 0 1.267580 9.378796 10.462035 42 1 0 4.684204 8.594212 4.960704 43 1 0 5.018555 6.927906 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653944 5.607054 4.196445 4.772312 7 N 6.504100 5.406178 3.606369 4.006899 4.651471 8 N 5.303316 5.472745 3.704693 2.860170 3.635293 9 N 2.600210 7.603632 4.751535 4.200939 4.248524 10 N 9.343997 14.553726 11.586849 11.713157 11.624731 11 C 7.254939 5.491439 4.846732 4.597256 5.174353 12 C 5.560361 5.615797 4.974265 3.037933 3.743539 13 C 4.270028 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176008 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770325 6.631973 4.189152 2.863390 2.976874 23 C 1.686710 8.355103 6.609419 4.428839 4.357956 24 C 2.559288 8.494383 6.074201 4.894456 4.864183 25 C 3.990160 9.714689 7.077528 6.353435 6.299854 26 C 4.678320 10.780849 8.432083 7.298179 7.209895 27 C 6.056614 11.954309 9.446303 8.638191 8.542797 28 C 6.761471 12.167616 9.300132 9.129927 9.053251 29 C 6.313117 11.240665 8.095702 8.401743 8.354751 30 C 5.005044 9.988019 6.893929 7.018712 6.987719 31 C 8.185463 13.474505 10.544046 10.554461 10.470598 32 H 8.299338 5.783224 5.418800 5.614545 6.129817 33 H 4.998354 5.999733 5.571271 2.733757 3.436550 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119175 7.677192 5.200578 5.084314 38 H 4.389065 10.812230 8.817689 7.140878 7.037305 39 H 6.743096 12.805302 10.473008 9.421049 9.308712 40 H 7.148502 11.603033 8.227713 9.034590 9.001415 41 H 4.958647 9.327611 5.952224 6.590138 6.592748 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922621 6.719988 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878072 17 C 5.171863 4.474295 4.550283 6.586846 13.652200 18 C 5.876932 4.697264 5.042642 6.827033 13.624272 19 C 5.854336 4.226516 4.602382 6.121900 12.871641 20 C 5.189082 3.492228 3.579964 5.031800 12.097840 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853707 1.340050 8.896628 23 C 8.464712 7.974432 6.819444 2.304578 7.768995 24 C 8.872234 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331481 8.370361 2.436388 5.385378 26 C 11.290501 10.497967 9.456708 3.715767 4.829081 27 C 12.609330 11.719677 10.723705 4.856651 3.506385 28 C 13.016547 11.902436 11.022959 5.057337 2.591653 29 C 12.170099 10.893298 10.112868 4.213149 3.509165 30 C 10.800825 9.571887 8.762048 2.828604 4.830296 31 C 14.420515 13.253687 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588493 14.014620 34 H 4.277652 4.211282 3.686122 5.762603 13.109367 35 H 6.717973 5.603381 6.057388 7.740387 14.272623 36 H 6.272698 4.752951 4.177880 2.555496 9.723020 37 H 9.182672 8.872568 7.665644 3.341613 7.708175 38 H 11.137339 10.558515 9.431906 4.075382 5.628036 39 H 13.407432 12.625556 11.581720 5.820453 3.487425 40 H 12.668302 11.238220 10.563719 4.851493 3.491760 41 H 10.205717 8.824090 8.119709 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992082 43 H 3.978746 3.228537 2.077084 4.578322 11.842975 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769659 2.560710 1.565043 0.000000 16 C 4.338630 3.967127 3.593589 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837539 2.399219 18 C 5.236750 5.727878 5.118607 4.366369 2.801340 19 C 5.064021 5.561362 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182667 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689054 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497060 10.004204 8.128191 7.292209 8.227064 27 C 12.762677 11.326783 9.363273 8.551487 9.422400 28 C 13.026411 11.765655 9.620935 8.834877 9.575752 29 C 12.065291 10.961038 8.701245 7.931405 8.566804 30 C 10.722111 9.590843 7.360336 6.558349 7.236955 31 C 14.399844 13.173549 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483174 3.737012 3.829955 2.795546 2.180507 35 H 6.035775 6.692346 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900614 6.552523 5.674572 6.790133 38 H 11.470706 9.839941 8.172690 7.338901 8.365203 39 H 13.631158 12.112318 10.244829 9.439310 10.353810 40 H 12.455326 11.501173 9.152769 8.425727 8.940021 41 H 10.015941 9.046880 6.723192 5.946542 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970329 4.256547 2.987648 22 C 4.474623 5.641424 6.060495 5.462005 4.277783 23 C 6.407857 7.592263 8.189995 7.757748 6.643656 24 C 6.517468 7.594286 7.959662 7.360600 6.286519 25 C 7.820772 8.806682 9.051015 8.393181 7.398453 26 C 8.937053 9.957534 10.296019 9.709518 8.708154 27 C 10.161830 11.118425 11.365224 10.735934 9.791811 28 C 10.402955 11.258902 11.334119 10.610905 9.747322 29 C 9.468057 10.261421 10.221460 9.425540 8.602033 30 C 8.144008 8.995801 9.024501 8.245401 7.352392 31 C 11.762118 12.569398 12.582948 11.841180 11.030540 32 H 4.994004 5.232321 5.484342 5.383682 5.082660 33 H 4.294104 5.439469 6.345963 6.230624 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263317 8.452353 9.129293 8.769136 7.671559 38 H 8.978559 10.067103 10.544750 10.047109 9.003635 39 H 11.041019 12.020800 12.328425 11.742692 10.788422 40 H 9.887681 10.583955 10.403016 9.542589 8.809221 41 H 7.483447 8.268537 8.183010 7.328566 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860510 10.016240 11.359708 33 H 4.653271 5.286627 6.634088 7.234620 8.680101 34 H 3.870446 4.582420 6.217930 6.558618 7.926473 35 H 6.000602 7.046100 9.119509 8.855526 9.882834 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112921 5.920509 7.114292 43 H 2.777341 3.505473 5.240656 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749543 13.964537 12.959598 11.630843 33 H 9.535352 10.886252 11.441269 10.746808 9.377304 34 H 8.927077 10.207528 10.589840 9.768859 8.424969 35 H 11.122163 12.143733 12.059164 10.931336 9.791075 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268319 5.306644 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320601 9.469720 9.576155 8.553786 7.267134 43 H 7.738693 8.987934 9.342324 8.528648 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975930 5.211652 3.837772 0.000000 35 H 13.263204 6.136680 7.332020 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818789 37 H 6.600100 10.702228 7.246458 6.963591 10.042284 38 H 4.577257 12.504118 9.267404 8.838245 11.399820 39 H 2.671444 14.637281 11.605953 11.018115 13.107268 40 H 2.674208 13.299231 11.374066 10.289247 11.054639 41 H 4.595268 10.878921 8.945069 7.879072 8.937689 42 H 10.898835 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495620 10.404715 8.888839 43 H 3.319246 6.071370 7.702999 9.812194 9.057409 41 42 43 41 H 0.000000 42 H 6.523308 0.000000 43 H 6.685866 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168472 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277575010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000011 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1822. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 943 573. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 4 cycles NFock= 4 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 0.000000858 0.000000132 0.000000292 2 9 -0.000001275 -0.000001450 0.000000635 3 9 -0.000001278 -0.000000006 -0.000000509 4 8 0.000000060 -0.000000029 0.000000063 5 1 0.000000073 -0.000000365 0.000000319 6 7 -0.000000873 0.000000232 -0.000000547 7 7 -0.000001250 0.000000278 -0.000000731 8 7 -0.000000728 0.000000336 -0.000000620 9 7 0.000000402 0.000000152 0.000000021 10 7 0.000001731 0.000000446 0.000000357 11 6 -0.000001285 0.000000216 -0.000000700 12 6 -0.000000471 0.000000338 -0.000000439 13 6 -0.000000519 0.000000425 -0.000000552 14 6 -0.000000350 0.000000031 -0.000000144 15 6 -0.000000830 -0.000000457 -0.000000018 16 6 -0.000000827 -0.000000739 0.000000269 17 6 -0.000001265 -0.000001091 0.000000370 18 6 -0.000001716 -0.000001159 0.000000176 19 6 -0.000001738 -0.000000658 -0.000000138 20 6 -0.000001259 -0.000000442 -0.000000190 21 6 -0.000000181 0.000000057 -0.000000147 22 6 0.000000327 0.000000087 0.000000078 23 6 0.000001256 0.000000170 0.000000331 24 6 0.000000917 0.000000201 0.000000220 25 6 0.000001102 0.000000267 0.000000247 26 6 0.000001623 0.000000318 0.000000435 27 6 0.000001783 0.000000436 0.000000461 28 6 0.000001421 0.000000350 0.000000335 29 6 0.000000892 0.000000250 0.000000194 30 6 0.000000743 0.000000237 0.000000117 31 6 0.000001620 0.000000382 0.000000275 32 1 -0.000001677 0.000000148 -0.000000820 33 1 -0.000000076 0.000000365 -0.000000329 34 1 -0.000000523 -0.000000761 0.000000403 35 1 -0.000002010 -0.000001412 0.000000313 36 1 -0.000000480 0.000000093 -0.000000274 37 1 0.000001645 0.000000210 0.000000514 38 1 0.000001917 0.000000336 0.000000516 39 1 0.000002204 0.000000432 0.000000556 40 1 0.000000620 0.000000262 0.000000035 41 1 0.000000332 0.000000176 -0.000000010 42 1 -0.000000776 0.000000520 -0.000000749 43 1 -0.000000141 0.000000686 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000014 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 Trust test= 0.00D+00 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.99844257D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 -0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 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0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00000 -0.00000 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00000 -0.00000 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22540 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00000 -0.00000 -3.12866 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00002 -0.00002 -3.08504 D80 0.05689 -0.00000 0.00000 -0.00002 -0.00002 0.05687 D81 0.06756 -0.00000 0.00000 -0.00002 -0.00002 0.06753 D82 -3.07372 -0.00000 0.00000 -0.00002 -0.00002 -3.07374 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.904502D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197588 5.351219 7.723074 2 9 0 -0.351447 7.412385 1.488959 3 9 0 2.969387 10.153668 4.811158 4 8 0 2.744507 5.923782 5.048025 5 1 0 1.798221 5.735783 4.992920 6 7 0 5.145897 6.096527 1.610929 7 7 0 4.904095 8.155171 2.515770 8 7 0 4.750342 7.200307 3.458158 9 7 0 1.890982 7.721232 8.747829 10 7 0 -0.116464 9.160991 15.935327 11 6 0 5.139595 7.442892 1.429931 12 6 0 4.892689 5.982995 2.900738 13 6 0 4.428732 7.546260 4.818428 14 6 0 2.933035 7.315287 5.139483 15 6 0 2.023392 8.094935 4.132478 16 6 0 1.200374 7.391780 3.247527 17 6 0 0.433757 8.101274 2.335460 18 6 0 0.406881 9.497968 2.325298 19 6 0 1.252947 10.178777 3.177285 20 6 0 2.057616 9.486812 4.038909 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215821 7.116936 7.596726 23 6 0 1.756139 5.499255 9.344247 24 6 0 1.640008 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067665 26 6 0 1.061398 6.429075 12.131473 27 6 0 0.705774 6.899093 13.385332 28 6 0 0.549583 8.275700 13.592400 29 6 0 0.753430 9.173306 12.535714 30 6 0 1.108321 8.692878 11.286400 31 6 0 0.182253 8.764378 14.884819 32 1 0 5.319716 7.913514 0.472834 33 1 0 4.804478 5.067716 3.467805 34 1 0 1.182469 6.309110 3.206039 35 1 0 -0.322601 9.997900 1.688775 36 1 0 2.599813 8.915536 6.602660 37 1 0 1.593527 4.616947 9.948375 38 1 0 1.182644 5.360136 11.993169 39 1 0 0.549747 6.207024 14.205479 40 1 0 0.632186 10.238557 12.699471 41 1 0 1.267626 9.378799 10.462044 42 1 0 4.684207 8.594218 4.960698 43 1 0 5.018564 6.927914 5.499760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043450 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439573 4.574098 0.966353 0.000000 6 N 6.826883 5.653950 5.607054 4.196444 4.772309 7 N 6.504102 5.406181 3.606368 4.006898 4.651469 8 N 5.303319 5.472749 3.704693 2.860169 3.635292 9 N 2.600210 7.603623 4.751535 4.200939 4.248524 10 N 9.343998 14.553708 11.586847 11.713156 11.624730 11 C 7.254940 5.491444 4.846732 4.597254 5.174349 12 C 5.560363 5.615802 4.974265 3.037932 3.743537 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522245 3.618553 2.365142 2.464171 2.521242 16 C 5.018850 2.345450 3.633507 2.789473 2.479142 17 C 6.300817 1.344499 4.095220 4.176008 3.810434 18 C 7.038334 2.371536 3.629859 5.064834 4.817268 19 C 6.697900 3.616276 2.369882 4.881537 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800369 2.877276 2.392822 2.688777 22 C 1.770325 6.631966 4.189152 2.863390 2.976874 23 C 1.686710 8.355091 6.609419 4.428839 4.357954 24 C 2.559288 8.494371 6.074201 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353436 6.299853 26 C 4.678321 10.780823 8.432083 7.298180 7.209890 27 C 6.056614 11.954283 9.446303 8.638191 8.542793 28 C 6.761471 12.167599 9.300130 9.129927 9.053250 29 C 6.313117 11.240659 8.095699 8.401744 8.354753 30 C 5.005045 9.988015 6.893926 7.018712 6.987722 31 C 8.185463 13.474486 10.544044 10.554461 10.470597 32 H 8.299339 5.783228 5.418800 5.614544 6.129813 33 H 4.998357 5.999739 5.571271 2.733757 3.436550 34 H 4.727751 2.553131 4.533223 2.445680 1.975044 35 H 8.022205 2.593386 4.539904 6.106566 5.794903 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119163 7.677192 5.200578 5.084312 38 H 4.389066 10.812197 8.817691 7.140879 7.037296 39 H 6.743096 12.805270 10.473009 9.421049 9.308705 40 H 7.148502 11.603033 8.227709 9.034590 9.001419 41 H 4.958648 9.327617 5.952220 6.590139 6.592755 42 H 4.932651 6.229568 2.322682 3.301710 4.062094 43 H 3.922627 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010586 6.935828 6.035555 0.000000 10 N 15.565081 14.363224 13.535503 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321026 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483512 3.303910 2.948105 4.632349 12.042537 16 C 4.463551 3.851724 3.561363 5.553270 12.878061 17 C 5.171868 4.474297 4.550286 6.586837 13.652184 18 C 5.876938 4.697267 5.042645 6.827024 13.624255 19 C 5.854340 4.226519 4.602385 6.121893 12.871628 20 C 5.189084 3.492229 3.579965 5.031796 12.097833 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853709 1.340050 8.896628 23 C 8.464715 7.974435 6.819448 2.304577 7.768996 24 C 8.872236 8.023581 7.007091 1.339337 6.856052 25 C 10.294594 9.331484 8.370365 2.436388 5.385378 26 C 11.290508 10.497975 9.456718 3.715767 4.829081 27 C 12.609336 11.719684 10.723714 4.856651 3.506385 28 C 13.016549 11.902438 11.022963 5.057337 2.591653 29 C 12.170097 10.893296 10.112866 4.213148 3.509164 30 C 10.800823 9.571884 8.762046 2.828603 4.830296 31 C 14.420518 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588495 14.014624 34 H 4.277655 4.211284 3.686125 5.762596 13.109356 35 H 6.717979 5.603385 6.057392 7.740376 14.272602 36 H 6.272697 4.752951 4.177880 2.555495 9.723018 37 H 9.182674 8.872571 7.665648 3.341613 7.708177 38 H 11.137350 10.558528 9.431920 4.075383 5.628036 39 H 13.407442 12.625566 11.581732 5.820453 3.487425 40 H 12.668298 11.238215 10.563713 4.851491 3.491760 41 H 10.205711 8.824083 8.119702 2.464677 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992088 43 H 3.978746 3.228538 2.077084 4.578327 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338632 3.967131 3.593591 2.566605 1.398186 17 C 4.837185 4.968774 4.736349 3.837539 2.399219 18 C 5.236755 5.727883 5.118608 4.366369 2.801340 19 C 5.064024 5.561365 4.439494 3.856486 2.418342 20 C 4.525811 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523020 3.577741 2.567447 3.604792 23 C 8.823939 7.182670 5.640569 4.728964 5.828509 24 C 9.024815 7.610192 5.689059 4.789557 5.745713 25 C 10.388016 9.035298 7.007984 6.158270 7.019672 26 C 11.497066 10.004212 8.128202 7.292211 8.227056 27 C 12.762684 11.326791 9.363283 8.551487 9.422391 28 C 13.026413 11.765658 9.620939 8.834877 9.575746 29 C 12.065289 10.961037 8.701243 7.931403 8.566800 30 C 10.722108 9.590841 7.360334 6.558348 7.236953 31 C 14.399846 13.173553 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483176 3.737017 3.829956 2.795546 2.180507 35 H 6.035781 6.692351 6.195195 5.450042 3.885440 36 H 5.947798 5.249886 2.898852 2.193792 2.665980 37 H 9.650102 7.900617 6.552528 5.674572 6.790128 38 H 11.470717 9.839954 8.172707 7.338904 8.365193 39 H 13.631167 12.112329 10.244842 9.439311 10.353800 40 H 12.455321 11.501168 9.152763 8.425725 8.940019 41 H 10.015935 9.046873 6.723183 5.946539 6.502530 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538723 4.670937 4.970327 4.256545 2.987647 22 C 4.474618 5.641418 6.060489 5.462001 4.277780 23 C 6.407849 7.592252 8.189984 7.757741 6.643652 24 C 6.517459 7.594275 7.959651 7.360592 6.286514 25 C 7.820762 8.806669 9.051002 8.393171 7.398448 26 C 8.937037 9.957513 10.295998 9.709503 8.708146 27 C 10.161814 11.118404 11.365202 10.735918 9.791802 28 C 10.402945 11.258888 11.334103 10.610893 9.747315 29 C 9.468053 10.261415 10.221453 9.425534 8.602028 30 C 8.144004 8.995797 9.024496 8.245396 7.352388 31 C 11.762107 12.569382 12.582931 11.841168 11.030533 32 H 4.994006 5.232324 5.484347 5.383686 5.082661 33 H 4.294108 5.439474 6.345968 6.230627 5.234484 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854258 4.841901 3.891403 2.682006 37 H 7.263308 8.452342 9.129282 8.769128 7.671555 38 H 8.978539 10.067076 10.544723 10.047092 9.003626 39 H 11.041000 12.020773 12.328399 11.742673 10.788412 40 H 9.887681 10.583954 10.403014 9.542586 8.809218 41 H 7.483450 8.268541 8.183013 7.328567 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104666 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016242 11.359710 33 H 4.653271 5.286628 6.634091 7.234623 8.680104 34 H 3.870444 4.582415 6.217922 6.558610 7.926465 35 H 6.000599 7.046093 9.119497 8.855513 9.882818 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652970 3.404579 40 H 6.950938 6.187926 5.914540 4.624443 3.405366 41 H 4.472440 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901787 6.112927 5.920515 7.114298 43 H 2.777342 3.505477 5.240665 5.412082 6.726025 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500428 13.749549 13.964539 12.959596 11.630840 33 H 9.535361 10.886260 11.441273 10.746806 9.377302 34 H 8.927062 10.207513 10.589831 9.768855 8.424967 35 H 11.122136 12.143706 12.059145 10.931326 9.791068 36 H 6.254358 7.325166 7.312271 6.219060 4.920523 37 H 2.886674 4.220067 5.268321 5.306647 4.317285 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320614 9.469732 9.576161 8.553784 7.267131 43 H 7.738710 8.987950 9.342331 8.528647 7.203492 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859956 4.163398 0.000000 34 H 11.975920 5.211654 3.837777 0.000000 35 H 13.263183 6.136686 7.332026 4.263156 0.000000 36 H 8.629113 6.780611 5.430800 4.509918 5.818787 37 H 6.600102 10.702230 7.246461 6.963583 10.042271 38 H 4.577257 12.504128 9.267418 8.838224 11.399788 39 H 2.671444 14.637289 11.605964 11.018096 13.107235 40 H 2.674208 13.299226 11.374062 10.289248 11.054635 41 H 4.595268 10.878915 8.945062 7.879076 8.937693 42 H 10.898840 4.583465 3.831372 4.534613 6.143609 43 H 10.716428 5.131479 2.763152 4.512173 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611114 2.214122 0.000000 39 H 8.327164 4.662698 2.451956 0.000000 40 H 6.541640 6.332078 4.959925 4.304430 0.000000 41 H 4.109036 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088577 8.495639 10.404731 8.888832 43 H 3.319245 6.071378 7.703024 9.812215 9.057402 41 42 43 41 H 0.000000 42 H 6.523297 0.000000 43 H 6.685854 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278950119 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000021 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1774 1322. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2839 1372. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000912 0.000000085 0.000000250 2 9 -0.000001273 -0.000001445 0.000000646 3 9 -0.000001312 -0.000000036 -0.000000539 4 8 0.000000023 -0.000000115 0.000000075 5 1 0.000000128 -0.000000338 0.000000328 6 7 -0.000000800 0.000000241 -0.000000515 7 7 -0.000001248 0.000000283 -0.000000766 8 7 -0.000000724 0.000000367 -0.000000535 9 7 0.000000424 0.000000148 0.000000075 10 7 0.000001733 0.000000455 0.000000381 11 6 -0.000001323 0.000000217 -0.000000725 12 6 -0.000000535 0.000000290 -0.000000517 13 6 -0.000000467 0.000000422 -0.000000549 14 6 -0.000000345 0.000000004 -0.000000152 15 6 -0.000000839 -0.000000303 -0.000000049 16 6 -0.000000851 -0.000000778 0.000000255 17 6 -0.000001303 -0.000001130 0.000000333 18 6 -0.000001691 -0.000001049 0.000000205 19 6 -0.000001645 -0.000000847 -0.000000053 20 6 -0.000001311 -0.000000344 -0.000000248 21 6 -0.000000188 0.000000084 -0.000000115 22 6 0.000000292 0.000000134 -0.000000001 23 6 0.000001194 0.000000197 0.000000404 24 6 0.000000923 0.000000188 0.000000225 25 6 0.000001099 0.000000231 0.000000264 26 6 0.000001638 0.000000320 0.000000411 27 6 0.000001808 0.000000323 0.000000430 28 6 0.000001428 0.000000376 0.000000316 29 6 0.000000902 0.000000303 0.000000103 30 6 0.000000726 0.000000248 0.000000132 31 6 0.000001589 0.000000404 0.000000339 32 1 -0.000001674 0.000000145 -0.000000804 33 1 -0.000000078 0.000000374 -0.000000329 34 1 -0.000000511 -0.000000772 0.000000402 35 1 -0.000002010 -0.000001417 0.000000295 36 1 -0.000000474 0.000000091 -0.000000277 37 1 0.000001648 0.000000211 0.000000519 38 1 0.000001931 0.000000353 0.000000526 39 1 0.000002212 0.000000427 0.000000578 40 1 0.000000610 0.000000267 0.000000040 41 1 0.000000322 0.000000175 -0.000000005 42 1 -0.000000792 0.000000518 -0.000000738 43 1 -0.000000151 0.000000696 -0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 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 0.000000016 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= -2.27D-11 DEPred=-1.90D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.44998479D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 -0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 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2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 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-3.07374 0.00000 0.00000 0.00002 0.00002 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.892526D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197578 5.351219 7.723074 2 9 0 -0.351438 7.412395 1.488944 3 9 0 2.969389 10.153667 4.811160 4 8 0 2.744495 5.923782 5.048024 5 1 0 1.798209 5.735786 4.992919 6 7 0 5.145897 6.096524 1.610934 7 7 0 4.904099 8.155167 2.515777 8 7 0 4.750339 7.200303 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116454 9.160988 15.935333 11 6 0 5.139600 7.442889 1.429937 12 6 0 4.892683 5.982991 2.900741 13 6 0 4.428727 7.546254 4.818433 14 6 0 2.933027 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132474 16 6 0 1.200375 7.391785 3.247519 17 6 0 0.433764 8.101281 2.335448 18 6 0 0.406893 9.497976 2.325287 19 6 0 1.252957 10.178781 3.177278 20 6 0 2.057620 9.486814 4.038905 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061425 6.429076 12.131481 27 6 0 0.705804 6.899093 13.385341 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753408 9.173304 12.535712 30 6 0 1.108297 8.692876 11.286396 31 6 0 0.182261 8.764376 14.884823 32 1 0 5.319726 7.913512 0.472842 33 1 0 4.804467 5.067712 3.467806 34 1 0 1.182467 6.309115 3.206031 35 1 0 -0.322583 9.997910 1.688759 36 1 0 2.599806 8.915536 6.602659 37 1 0 1.593519 4.616948 9.948376 38 1 0 1.182692 5.360139 11.993182 39 1 0 0.549798 6.207025 14.205493 40 1 0 0.632145 10.238553 12.699465 41 1 0 1.267581 9.378796 10.462036 42 1 0 4.684204 8.594212 4.960704 43 1 0 5.018554 6.927906 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653944 5.607053 4.196446 4.772313 7 N 6.504100 5.406179 3.606368 4.006899 4.651472 8 N 5.303316 5.472745 3.704693 2.860170 3.635294 9 N 2.600210 7.603633 4.751535 4.200939 4.248524 10 N 9.343997 14.553727 11.586849 11.713156 11.624731 11 C 7.254939 5.491439 4.846731 4.597256 5.174353 12 C 5.560361 5.615796 4.974264 3.037933 3.743539 13 C 4.270028 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176008 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631973 4.189152 2.863390 2.976874 23 C 1.686710 8.355103 6.609419 4.428839 4.357956 24 C 2.559289 8.494384 6.074201 4.894456 4.864183 25 C 3.990160 9.714689 7.077528 6.353435 6.299854 26 C 4.678320 10.780849 8.432083 7.298179 7.209895 27 C 6.056614 11.954309 9.446304 8.638191 8.542797 28 C 6.761471 12.167616 9.300132 9.129927 9.053251 29 C 6.313117 11.240666 8.095702 8.401743 8.354751 30 C 5.005045 9.988020 6.893929 7.018712 6.987719 31 C 8.185463 13.474505 10.544046 10.554461 10.470598 32 H 8.299338 5.783224 5.418799 5.614546 6.129818 33 H 4.998354 5.999732 5.571271 2.733757 3.436550 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119176 7.677192 5.200578 5.084314 38 H 4.389065 10.812230 8.817689 7.140878 7.037304 39 H 6.743096 12.805302 10.473008 9.421049 9.308712 40 H 7.148502 11.603034 8.227713 9.034590 9.001415 41 H 4.958647 9.327611 5.952224 6.590138 6.592748 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922620 6.719988 3.883142 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935826 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878072 17 C 5.171863 4.474295 4.550282 6.586846 13.652201 18 C 5.876932 4.697263 5.042642 6.827033 13.624273 19 C 5.854335 4.226516 4.602381 6.121901 12.871642 20 C 5.189082 3.492227 3.579963 5.031801 12.097841 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841305 4.853707 1.340050 8.896628 23 C 8.464713 7.974432 6.819444 2.304578 7.768995 24 C 8.872234 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331481 8.370361 2.436388 5.385378 26 C 11.290502 10.497967 9.456709 3.715767 4.829081 27 C 12.609330 11.719677 10.723705 4.856651 3.506385 28 C 13.016547 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893298 10.112867 4.213149 3.509164 30 C 10.800825 9.571886 8.762048 2.828604 4.830296 31 C 14.420515 13.253686 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588493 14.014621 34 H 4.277652 4.211283 3.686123 5.762603 13.109367 35 H 6.717972 5.603380 6.057388 7.740387 14.272624 36 H 6.272697 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872568 7.665644 3.341613 7.708175 38 H 11.137339 10.558516 9.431906 4.075382 5.628036 39 H 13.407433 12.625556 11.581720 5.820453 3.487425 40 H 12.668302 11.238220 10.563718 4.851493 3.491760 41 H 10.205716 8.824090 8.119709 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992082 43 H 3.978746 3.228537 2.077084 4.578322 11.842974 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769658 2.560710 1.565043 0.000000 16 C 4.338630 3.967127 3.593589 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837539 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064020 5.561361 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689054 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497060 10.004204 8.128191 7.292209 8.227064 27 C 12.762678 11.326784 9.363273 8.551487 9.422400 28 C 13.026411 11.765655 9.620934 8.834877 9.575753 29 C 12.065291 10.961038 8.701244 7.931405 8.566804 30 C 10.722111 9.590843 7.360336 6.558349 7.236956 31 C 14.399844 13.173550 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483175 3.737012 3.829955 2.795546 2.180507 35 H 6.035774 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552523 5.674573 6.790133 38 H 11.470706 9.839942 8.172690 7.338901 8.365203 39 H 13.631158 12.112318 10.244829 9.439310 10.353811 40 H 12.455326 11.501173 9.152768 8.425727 8.940021 41 H 10.015941 9.046880 6.723191 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670940 4.970330 4.256547 2.987649 22 C 4.474623 5.641424 6.060495 5.462006 4.277783 23 C 6.407857 7.592263 8.189995 7.757748 6.643656 24 C 6.517468 7.594287 7.959663 7.360601 6.286519 25 C 7.820772 8.806682 9.051015 8.393181 7.398454 26 C 8.937053 9.957534 10.296019 9.709518 8.708154 27 C 10.161830 11.118425 11.365225 10.735934 9.791811 28 C 10.402955 11.258903 11.334119 10.610905 9.747323 29 C 9.468058 10.261422 10.221461 9.425541 8.602033 30 C 8.144008 8.995802 9.024502 8.245402 7.352392 31 C 11.762118 12.569398 12.582949 11.841181 11.030541 32 H 4.994005 5.232321 5.484342 5.383681 5.082659 33 H 4.294103 5.439469 6.345963 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263317 8.452353 9.129294 8.769136 7.671560 38 H 8.978559 10.067103 10.544750 10.047110 9.003636 39 H 11.041019 12.020800 12.328426 11.742692 10.788422 40 H 9.887682 10.583956 10.403017 9.542590 8.809221 41 H 7.483447 8.268538 8.183011 7.328567 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860510 10.016240 11.359708 33 H 4.653271 5.286627 6.634088 7.234620 8.680101 34 H 3.870446 4.582420 6.217930 6.558618 7.926473 35 H 6.000602 7.046100 9.119510 8.855527 9.882835 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112921 5.920509 7.114292 43 H 2.777341 3.505473 5.240656 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749543 13.964537 12.959597 11.630842 33 H 9.535353 10.886252 11.441270 10.746808 9.377304 34 H 8.927077 10.207528 10.589840 9.768859 8.424970 35 H 11.122163 12.143734 12.059165 10.931337 9.791076 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268319 5.306644 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320600 9.469720 9.576155 8.553785 7.267133 43 H 7.738693 8.987934 9.342324 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975930 5.211653 3.837772 0.000000 35 H 13.263205 6.136679 7.332019 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818789 37 H 6.600100 10.702228 7.246458 6.963591 10.042284 38 H 4.577257 12.504119 9.267405 8.838244 11.399820 39 H 2.671444 14.637281 11.605954 11.018115 13.107269 40 H 2.674208 13.299230 11.374067 10.289247 11.054640 41 H 4.595268 10.878921 8.945069 7.879072 8.937690 42 H 10.898834 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495620 10.404715 8.888839 43 H 3.319246 6.071370 7.702999 9.812194 9.057408 41 42 43 41 H 0.000000 42 H 6.523307 0.000000 43 H 6.685865 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277562400 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000020 0.000011 -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 3.55D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2711 2482. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000852 0.000000132 0.000000273 2 9 -0.000001274 -0.000001447 0.000000636 3 9 -0.000001291 -0.000000021 -0.000000518 4 8 0.000000074 -0.000000009 0.000000059 5 1 0.000000062 -0.000000365 0.000000320 6 7 -0.000000892 0.000000240 -0.000000563 7 7 -0.000001247 0.000000282 -0.000000735 8 7 -0.000000735 0.000000336 -0.000000621 9 7 0.000000394 0.000000168 0.000000029 10 7 0.000001733 0.000000441 0.000000343 11 6 -0.000001272 0.000000201 -0.000000690 12 6 -0.000000449 0.000000343 -0.000000436 13 6 -0.000000533 0.000000433 -0.000000551 14 6 -0.000000353 0.000000005 -0.000000159 15 6 -0.000000839 -0.000000440 -0.000000021 16 6 -0.000000826 -0.000000745 0.000000268 17 6 -0.000001252 -0.000001072 0.000000376 18 6 -0.000001691 -0.000001117 0.000000200 19 6 -0.000001749 -0.000000768 -0.000000146 20 6 -0.000001260 -0.000000387 -0.000000193 21 6 -0.000000170 0.000000067 -0.000000167 22 6 0.000000331 0.000000069 0.000000096 23 6 0.000001264 0.000000170 0.000000345 24 6 0.000000908 0.000000198 0.000000236 25 6 0.000001103 0.000000274 0.000000246 26 6 0.000001627 0.000000328 0.000000416 27 6 0.000001788 0.000000407 0.000000454 28 6 0.000001430 0.000000335 0.000000300 29 6 0.000000895 0.000000270 0.000000172 30 6 0.000000749 0.000000214 0.000000105 31 6 0.000001600 0.000000412 0.000000355 32 1 -0.000001678 0.000000146 -0.000000820 33 1 -0.000000078 0.000000361 -0.000000325 34 1 -0.000000526 -0.000000761 0.000000403 35 1 -0.000002011 -0.000001419 0.000000315 36 1 -0.000000482 0.000000103 -0.000000271 37 1 0.000001645 0.000000202 0.000000515 38 1 0.000001918 0.000000334 0.000000519 39 1 0.000002205 0.000000432 0.000000568 40 1 0.000000615 0.000000268 0.000000042 41 1 0.000000328 0.000000178 -0.000000009 42 1 -0.000000774 0.000000522 -0.000000751 43 1 -0.000000138 0.000000680 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002205 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000011 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= 9.09D-12 DEPred=-1.89D-12 R=-4.81D+00 Trust test=-4.81D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.76973910D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 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2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 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0.05688 D81 0.06756 -0.00000 0.00000 -0.00002 -0.00002 0.06754 D82 -3.07372 -0.00000 0.00000 -0.00001 -0.00001 -3.07373 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.933237D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197585 5.351219 7.723074 2 9 0 -0.351444 7.412388 1.488954 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744503 5.923782 5.048024 5 1 0 1.798217 5.735784 4.992920 6 7 0 5.145897 6.096526 1.610931 7 7 0 4.904096 8.155169 2.515772 8 7 0 4.750341 7.200306 3.458160 9 7 0 1.890981 7.721232 8.747829 10 7 0 -0.116462 9.160990 15.935329 11 6 0 5.139596 7.442891 1.429932 12 6 0 4.892687 5.982993 2.900739 13 6 0 4.428731 7.546258 4.818430 14 6 0 2.933033 7.315287 5.139482 15 6 0 2.023391 8.094936 4.132477 16 6 0 1.200374 7.391782 3.247524 17 6 0 0.433759 8.101277 2.335456 18 6 0 0.406885 9.497971 2.325295 19 6 0 1.252950 10.178778 3.177283 20 6 0 2.057617 9.486813 4.038908 21 6 0 2.582352 7.838042 6.474528 22 6 0 2.215818 7.116936 7.596726 23 6 0 1.756138 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061407 6.429075 12.131476 27 6 0 0.705784 6.899093 13.385335 28 6 0 0.549584 8.275699 13.592401 29 6 0 0.753422 9.173305 12.535713 30 6 0 1.108313 8.692877 11.286398 31 6 0 0.182255 8.764377 14.884820 32 1 0 5.319719 7.913513 0.472836 33 1 0 4.804475 5.067715 3.467805 34 1 0 1.182468 6.309112 3.206037 35 1 0 -0.322596 9.997904 1.688770 36 1 0 2.599811 8.915537 6.602660 37 1 0 1.593524 4.616947 9.948375 38 1 0 1.182660 5.360137 11.993173 39 1 0 0.549764 6.207024 14.205483 40 1 0 0.632172 10.238556 12.699469 41 1 0 1.267611 9.378798 10.462041 42 1 0 4.684206 8.594216 4.960699 43 1 0 5.018561 6.927912 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043452 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653949 5.607054 4.196444 4.772310 7 N 6.504101 5.406180 3.606369 4.006898 4.651469 8 N 5.303318 5.472748 3.704693 2.860169 3.635292 9 N 2.600210 7.603626 4.751535 4.200939 4.248524 10 N 9.343998 14.553713 11.586848 11.713157 11.624730 11 C 7.254940 5.491442 4.846732 4.597254 5.174351 12 C 5.560362 5.615801 4.974265 3.037932 3.743538 13 C 4.270031 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633507 2.789473 2.479143 17 C 6.300819 1.344499 4.095220 4.176008 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631968 4.189152 2.863390 2.976873 23 C 1.686710 8.355095 6.609419 4.428840 4.357954 24 C 2.559289 8.494375 6.074201 4.894456 4.864182 25 C 3.990160 9.714678 7.077527 6.353436 6.299853 26 C 4.678321 10.780831 8.432083 7.298180 7.209891 27 C 6.056614 11.954291 9.446304 8.638192 8.542794 28 C 6.761471 12.167604 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095700 8.401743 8.354752 30 C 5.005045 9.988016 6.893928 7.018712 6.987721 31 C 8.185463 13.474492 10.544045 10.554461 10.470597 32 H 8.299338 5.783227 5.418800 5.614544 6.129814 33 H 4.998356 5.999737 5.571271 2.733757 3.436550 34 H 4.727753 2.553131 4.533223 2.445680 1.975045 35 H 8.022207 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119167 7.677192 5.200578 5.084313 38 H 4.389066 10.812207 8.817691 7.140879 7.037299 39 H 6.743096 12.805280 10.473009 9.421049 9.308707 40 H 7.148502 11.603032 8.227710 9.034590 9.001417 41 H 4.958647 9.327615 5.952221 6.590138 6.592752 42 H 4.932649 6.229567 2.322682 3.301710 4.062094 43 H 3.922625 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565081 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798543 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483512 3.303910 2.948105 4.632350 12.042539 16 C 4.463550 3.851724 3.561362 5.553272 12.878064 17 C 5.171867 4.474296 4.550285 6.586840 13.652189 18 C 5.876936 4.697266 5.042644 6.827026 13.624260 19 C 5.854339 4.226518 4.602384 6.121896 12.871632 20 C 5.189084 3.492228 3.579965 5.031798 12.097835 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841306 4.853709 1.340050 8.896628 23 C 8.464714 7.974434 6.819447 2.304577 7.768995 24 C 8.872236 8.023580 7.007090 1.339337 6.856052 25 C 10.294593 9.331484 8.370364 2.436388 5.385378 26 C 11.290506 10.497973 9.456715 3.715767 4.829081 27 C 12.609334 11.719682 10.723711 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893297 10.112867 4.213148 3.509164 30 C 10.800824 9.571885 8.762047 2.828603 4.830296 31 C 14.420517 13.253689 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014623 34 H 4.277654 4.211283 3.686124 5.762598 13.109359 35 H 6.717977 5.603384 6.057391 7.740379 14.272608 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872570 7.665647 3.341613 7.708177 38 H 11.137346 10.558524 9.431916 4.075383 5.628036 39 H 13.407439 12.625563 11.581728 5.820453 3.487425 40 H 12.668299 11.238217 10.563715 4.851492 3.491760 41 H 10.205712 8.824085 8.119704 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786080 11.992086 43 H 3.978746 3.228538 2.077084 4.578326 11.842980 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968773 4.736348 3.837539 2.399219 18 C 5.236753 5.727881 5.118608 4.366369 2.801340 19 C 5.064023 5.561364 4.439494 3.856486 2.418341 20 C 4.525811 4.648634 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577741 2.567447 3.604793 23 C 8.823938 7.182669 5.640567 4.728964 5.828510 24 C 9.024814 7.610191 5.689058 4.789557 5.745715 25 C 10.388016 9.035297 7.007983 6.158270 7.019673 26 C 11.497064 10.004209 8.128199 7.292210 8.227059 27 C 12.762682 11.326789 9.363280 8.551487 9.422394 28 C 13.026413 11.765657 9.620938 8.834877 9.575748 29 C 12.065290 10.961037 8.701244 7.931404 8.566801 30 C 10.722109 9.590841 7.360335 6.558348 7.236953 31 C 14.399846 13.173552 10.993115 10.229284 10.929356 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483176 3.737015 3.829956 2.795546 2.180507 35 H 6.035779 6.692350 6.195194 5.450042 3.885440 36 H 5.947798 5.249886 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552526 5.674573 6.790130 38 H 11.470713 9.839950 8.172701 7.338903 8.365196 39 H 13.631164 12.112325 10.244838 9.439311 10.353804 40 H 12.455323 11.501170 9.152765 8.425726 8.940019 41 H 10.015937 9.046875 6.723186 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474620 5.641420 6.060491 5.462002 4.277781 23 C 6.407851 7.592256 8.189988 7.757743 6.643653 24 C 6.517462 7.594279 7.959654 7.360595 6.286516 25 C 7.820765 8.806673 9.051006 8.393174 7.398449 26 C 8.937042 9.957520 10.296004 9.709507 8.708149 27 C 10.161819 11.118410 11.365209 10.735923 9.791805 28 C 10.402948 11.258892 11.334108 10.610896 9.747317 29 C 9.468054 10.261417 10.221455 9.425535 8.602030 30 C 8.144005 8.995798 9.024497 8.245397 7.352389 31 C 11.762110 12.569387 12.582936 11.841171 11.030535 32 H 4.994006 5.232323 5.484346 5.383685 5.082661 33 H 4.294107 5.439473 6.345967 6.230626 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891403 2.682006 37 H 7.263311 8.452345 9.129286 8.769131 7.671557 38 H 8.978545 10.067085 10.544732 10.047097 9.003629 39 H 11.041006 12.020782 12.328407 11.742679 10.788415 40 H 9.887681 10.583954 10.403014 9.542587 8.809218 41 H 7.483449 8.268540 8.183012 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016241 11.359710 33 H 4.653271 5.286628 6.634090 7.234622 8.680103 34 H 3.870444 4.582416 6.217925 6.558612 7.926467 35 H 6.000600 7.046095 9.119501 8.855517 9.882823 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158388 6.875999 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112926 5.920513 7.114296 43 H 2.777341 3.505476 5.240662 5.412080 6.726023 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500426 13.749547 13.964539 12.959596 11.630841 33 H 9.535358 10.886257 11.441272 10.746807 9.377303 34 H 8.927066 10.207517 10.589834 9.768856 8.424968 35 H 11.122145 12.143715 12.059151 10.931329 9.791070 36 H 6.254357 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320610 9.469729 9.576159 8.553785 7.267132 43 H 7.738705 8.987945 9.342329 8.528647 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975923 5.211653 3.837776 0.000000 35 H 13.263189 6.136684 7.332024 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702229 7.246460 6.963585 10.042275 38 H 4.577257 12.504125 9.267414 8.838231 11.399798 39 H 2.671444 14.637287 11.605961 11.018102 13.107245 40 H 2.674208 13.299228 11.374063 10.289247 11.054636 41 H 4.595268 10.878917 8.945064 7.879075 8.937691 42 H 10.898839 4.583465 3.831372 4.534613 6.143608 43 H 10.716426 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109038 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495633 10.404726 8.888835 43 H 3.319245 6.071376 7.703016 9.812208 9.057404 41 42 43 41 H 0.000000 42 H 6.523300 0.000000 43 H 6.685858 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278438994 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000014 -0.000008 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2697 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3340 2671. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 4 cycles NFock= 4 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 0.000000903 0.000000091 0.000000258 2 9 -0.000001272 -0.000001444 0.000000645 3 9 -0.000001297 -0.000000027 -0.000000525 4 8 0.000000045 -0.000000087 0.000000075 5 1 0.000000107 -0.000000344 0.000000328 6 7 -0.000000810 0.000000234 -0.000000534 7 7 -0.000001249 0.000000272 -0.000000747 8 7 -0.000000724 0.000000364 -0.000000560 9 7 0.000000416 0.000000156 0.000000098 10 7 0.000001739 0.000000445 0.000000358 11 6 -0.000001315 0.000000222 -0.000000723 12 6 -0.000000528 0.000000312 -0.000000484 13 6 -0.000000476 0.000000419 -0.000000557 14 6 -0.000000342 -0.000000009 -0.000000189 15 6 -0.000000837 -0.000000330 -0.000000040 16 6 -0.000000853 -0.000000777 0.000000248 17 6 -0.000001288 -0.000001099 0.000000347 18 6 -0.000001678 -0.000001042 0.000000215 19 6 -0.000001673 -0.000000896 -0.000000079 20 6 -0.000001322 -0.000000324 -0.000000254 21 6 -0.000000180 0.000000090 -0.000000127 22 6 0.000000289 0.000000101 0.000000022 23 6 0.000001201 0.000000202 0.000000401 24 6 0.000000919 0.000000181 0.000000224 25 6 0.000001100 0.000000235 0.000000261 26 6 0.000001645 0.000000332 0.000000388 27 6 0.000001815 0.000000280 0.000000422 28 6 0.000001440 0.000000350 0.000000273 29 6 0.000000907 0.000000334 0.000000070 30 6 0.000000732 0.000000219 0.000000113 31 6 0.000001560 0.000000447 0.000000449 32 1 -0.000001673 0.000000145 -0.000000811 33 1 -0.000000079 0.000000371 -0.000000330 34 1 -0.000000514 -0.000000770 0.000000402 35 1 -0.000002006 -0.000001423 0.000000301 36 1 -0.000000476 0.000000106 -0.000000273 37 1 0.000001650 0.000000215 0.000000513 38 1 0.000001931 0.000000354 0.000000530 39 1 0.000002212 0.000000428 0.000000590 40 1 0.000000603 0.000000276 0.000000050 41 1 0.000000318 0.000000177 -0.000000001 42 1 -0.000000791 0.000000521 -0.000000736 43 1 -0.000000148 0.000000691 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000020 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 Trust test= 0.00D+00 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-5.81830931D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 -0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 -0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 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-3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 -0.00000 0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 -0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 0.00000 0.00000 -0.04026 D68 3.03535 0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 -0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08478 0.00000 0.00000 -0.00000 -0.00000 0.08477 D72 -3.11467 -0.00000 0.00000 -0.00000 -0.00000 -3.11468 D73 -3.06895 0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 0.00000 0.00000 -0.00000 -0.00000 0.01479 D75 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D76 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12866 -0.00000 0.00000 0.00000 0.00000 -3.12866 D78 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D79 -3.08503 0.00000 0.00000 0.00003 0.00003 -3.08500 D80 0.05688 0.00000 0.00000 0.00003 0.00003 0.05691 D81 0.06754 0.00000 0.00000 0.00003 0.00003 0.06757 D82 -3.07373 0.00000 0.00000 0.00003 0.00003 -3.07370 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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=-3.708246D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197572 5.351219 7.723073 2 9 0 -0.351432 7.412403 1.488935 3 9 0 2.969391 10.153668 4.811161 4 8 0 2.744488 5.923782 5.048023 5 1 0 1.798200 5.735789 4.992917 6 7 0 5.145896 6.096520 1.610937 7 7 0 4.904102 8.155163 2.515780 8 7 0 4.750338 7.200299 3.458166 9 7 0 1.890973 7.721232 8.747830 10 7 0 -0.116448 9.160986 15.935336 11 6 0 5.139603 7.442885 1.429941 12 6 0 4.892679 5.982986 2.900743 13 6 0 4.428723 7.546251 4.818435 14 6 0 2.933023 7.315287 5.139482 15 6 0 2.023390 8.094940 4.132472 16 6 0 1.200376 7.391790 3.247514 17 6 0 0.433769 8.101288 2.335442 18 6 0 0.406901 9.497982 2.325280 19 6 0 1.252964 10.178785 3.177274 20 6 0 2.057623 9.486817 4.038904 21 6 0 2.582341 7.838043 6.474527 22 6 0 2.215807 7.116936 7.596725 23 6 0 1.756129 5.499256 9.344247 24 6 0 1.640002 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067668 26 6 0 1.061445 6.429077 12.131487 27 6 0 0.705826 6.899094 13.385347 28 6 0 0.549590 8.275697 13.592406 29 6 0 0.753390 9.173302 12.535709 30 6 0 1.108278 8.692874 11.286393 31 6 0 0.182265 8.764374 14.884826 32 1 0 5.319733 7.913508 0.472846 33 1 0 4.804459 5.067707 3.467808 34 1 0 1.182466 6.309120 3.206026 35 1 0 -0.322572 9.997918 1.688750 36 1 0 2.599802 8.915537 6.602659 37 1 0 1.593513 4.616948 9.948375 38 1 0 1.182729 5.360141 11.993191 39 1 0 0.549836 6.207026 14.205503 40 1 0 0.632113 10.238550 12.699459 41 1 0 1.267547 9.378794 10.462029 42 1 0 4.684203 8.594208 4.960707 43 1 0 5.018548 6.927901 5.499768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043464 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785882 4.439578 4.574098 0.966353 0.000000 6 N 6.826880 5.653941 5.607054 4.196446 4.772314 7 N 6.504099 5.406177 3.606369 4.006900 4.651473 8 N 5.303314 5.472743 3.704694 2.860170 3.635295 9 N 2.600210 7.603638 4.751535 4.200939 4.248524 10 N 9.343997 14.553738 11.586850 11.713157 11.624731 11 C 7.254938 5.491437 4.846732 4.597257 5.174355 12 C 5.560359 5.615793 4.974265 3.037933 3.743540 13 C 4.270026 5.826953 2.988031 2.349843 3.198104 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522251 3.618553 2.365142 2.464171 2.521244 16 C 5.018860 2.345450 3.633507 2.789473 2.479146 17 C 6.300829 1.344499 4.095220 4.176008 3.810438 18 C 7.038346 2.371536 3.629860 5.064834 4.817271 19 C 6.697908 3.616276 2.369882 4.881536 4.830534 20 C 5.540384 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800373 2.877276 2.392822 2.688776 22 C 1.770326 6.631977 4.189152 2.863390 2.976873 23 C 1.686710 8.355111 6.609419 4.428839 4.357956 24 C 2.559289 8.494391 6.074201 4.894456 4.864184 25 C 3.990160 9.714698 7.077528 6.353435 6.299855 26 C 4.678320 10.780866 8.432082 7.298179 7.209898 27 C 6.056614 11.954326 9.446303 8.638191 8.542800 28 C 6.761471 12.167627 9.300133 9.129927 9.053251 29 C 6.313117 11.240668 8.095704 8.401743 8.354749 30 C 5.005044 9.988020 6.893931 7.018712 6.987716 31 C 8.185463 13.474516 10.544048 10.554461 10.470598 32 H 8.299337 5.783222 5.418800 5.614546 6.129820 33 H 4.998351 5.999729 5.571271 2.733757 3.436551 34 H 4.727761 2.553132 4.533223 2.445679 1.975049 35 H 8.022218 2.593386 4.539904 6.106566 5.794907 36 H 3.757855 6.092567 2.208853 3.374674 3.653030 37 H 2.419920 9.119184 7.677192 5.200578 5.084315 38 H 4.389065 10.812253 8.817687 7.140878 7.037311 39 H 6.743096 12.805324 10.473008 9.421049 9.308717 40 H 7.148502 11.603031 8.227716 9.034590 9.001411 41 H 4.958647 9.327604 5.952227 6.590138 6.592742 42 H 4.932643 6.229566 2.322684 3.301710 4.062094 43 H 3.922616 6.719987 3.883143 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010584 6.935826 6.035552 0.000000 10 N 15.565078 14.363220 13.535497 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798541 14.321021 13 C 3.592228 2.428781 1.439948 4.680912 12.118228 14 C 4.339681 3.387382 2.478443 3.777676 11.369096 15 C 4.483510 3.303910 2.948104 4.632356 12.042548 16 C 4.463545 3.851722 3.561358 5.553281 12.878079 17 C 5.171860 4.474293 4.550281 6.586851 13.652210 18 C 5.876930 4.697262 5.042640 6.827038 13.624283 19 C 5.854333 4.226515 4.602380 6.121905 12.871650 20 C 5.189082 3.492227 3.579963 5.031803 12.097845 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853706 1.340050 8.896628 23 C 8.464711 7.974430 6.819442 2.304578 7.768994 24 C 8.872233 8.023576 7.007085 1.339337 6.856052 25 C 10.294590 9.331480 8.370359 2.436389 5.385378 26 C 11.290497 10.497962 9.456702 3.715766 4.829082 27 C 12.609325 11.719672 10.723699 4.856650 3.506385 28 C 13.016545 11.902434 11.022957 5.057337 2.591653 29 C 12.170100 10.893300 10.112869 4.213149 3.509165 30 C 10.800827 9.571889 8.762050 2.828604 4.830296 31 C 14.420514 13.253685 12.404926 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588492 14.014618 34 H 4.277650 4.211281 3.686121 5.762606 13.109373 35 H 6.717969 5.603378 6.057386 7.740393 14.272637 36 H 6.272698 4.752951 4.177880 2.555496 9.723020 37 H 9.182671 8.872566 7.665642 3.341613 7.708174 38 H 11.137331 10.558507 9.431896 4.075381 5.628036 39 H 13.407426 12.625549 11.581712 5.820452 3.487425 40 H 12.668306 11.238225 10.563723 4.851493 3.491760 41 H 10.205721 8.824096 8.119715 2.464680 5.649777 42 H 4.203875 2.493749 2.050607 4.786075 11.992080 43 H 3.978746 3.228537 2.077084 4.578319 11.842970 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769658 2.560709 1.565043 0.000000 16 C 4.338628 3.967125 3.593589 2.566605 1.398186 17 C 4.837179 4.968767 4.736347 3.837539 2.399219 18 C 5.236747 5.727875 5.118606 4.366369 2.801340 19 C 5.064019 5.561360 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421497 22 C 6.832573 5.523018 3.577737 2.567447 3.604797 23 C 8.823935 7.182665 5.640560 4.728964 5.828516 24 C 9.024811 7.610188 5.689051 4.789557 5.745722 25 C 10.388013 9.035293 7.007977 6.158270 7.019681 26 C 11.497055 10.004198 8.128184 7.292209 8.227070 27 C 12.762673 11.326778 9.363267 8.551486 9.422405 28 C 13.026410 11.765653 9.620932 8.834878 9.575756 29 C 12.065293 10.961039 8.701246 7.931405 8.566805 30 C 10.722113 9.590844 7.360338 6.558350 7.236956 31 C 14.399843 13.173547 10.993110 10.229284 10.929364 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483173 3.737010 3.829953 2.795545 2.180507 35 H 6.035771 6.692343 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898854 2.193792 2.665981 37 H 9.650098 7.900612 6.552520 5.674573 6.790136 38 H 11.470698 9.839932 8.172678 7.338900 8.365210 39 H 13.631152 12.112310 10.244820 9.439309 10.353817 40 H 12.455330 11.501177 9.152773 8.425729 8.940021 41 H 10.015946 9.046885 6.723199 5.946543 6.502528 42 H 3.741556 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788376 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538727 4.670941 4.970331 4.256548 2.987649 22 C 4.474626 5.641428 6.060499 5.462008 4.277785 23 C 6.407862 7.592270 8.190001 7.757753 6.643659 24 C 6.517473 7.594293 7.959669 7.360606 6.286522 25 C 7.820778 8.806690 9.051023 8.393187 7.398457 26 C 8.937063 9.957549 10.296033 9.709528 8.708160 27 C 10.161840 11.118439 11.365239 10.735944 9.791816 28 C 10.402961 11.258911 11.334128 10.610912 9.747327 29 C 9.468059 10.261424 10.221464 9.425544 8.602035 30 C 8.144009 8.995803 9.024504 8.245403 7.352394 31 C 11.762125 12.569407 12.582958 11.841188 11.030545 32 H 4.994003 5.232319 5.484340 5.383680 5.082659 33 H 4.294101 5.439466 6.345961 6.230621 5.234481 34 H 1.083613 2.128457 3.397949 3.870414 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383752 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263322 8.452360 9.129300 8.769140 7.671562 38 H 8.978573 10.067122 10.544768 10.047122 9.003642 39 H 11.041032 12.020818 12.328443 11.742704 10.788428 40 H 9.887681 10.583954 10.403016 9.542591 8.809222 41 H 7.483443 8.268532 8.183006 7.328564 6.472435 42 H 4.064221 5.020078 5.104664 4.179106 2.923251 43 H 4.457161 5.692978 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729669 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470386 5.546248 4.968856 3.756113 2.421038 30 C 5.104669 4.162193 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860508 10.016239 11.359707 33 H 4.653271 5.286626 6.634085 7.234617 8.680098 34 H 3.870446 4.582422 6.217935 6.558623 7.926479 35 H 6.000604 7.046105 9.119517 8.855535 9.882844 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209231 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950942 6.187928 5.914539 4.624443 3.405366 41 H 4.472445 3.771626 4.066813 2.666870 2.148453 42 H 2.698381 3.901781 6.112918 5.920506 7.114289 43 H 2.777340 3.505470 5.240651 5.412070 6.726013 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500418 13.749540 13.964536 12.959599 11.630845 33 H 9.535346 10.886246 11.441267 10.746808 9.377305 34 H 8.927087 10.207538 10.589846 9.768860 8.424970 35 H 11.122180 12.143751 12.059176 10.931340 9.791079 36 H 6.254356 7.325165 7.312272 6.219064 4.920527 37 H 2.886674 4.220065 5.268318 5.306643 4.317281 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320592 9.469712 9.576152 8.553788 7.267136 43 H 7.738681 8.987923 9.342319 8.528649 7.203497 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859950 4.163398 0.000000 34 H 11.975936 5.211651 3.837769 0.000000 35 H 13.263217 6.136676 7.332017 4.263156 0.000000 36 H 8.629115 6.780611 5.430801 4.509919 5.818790 37 H 6.600099 10.702227 7.246455 6.963597 10.042292 38 H 4.577257 12.504112 9.267394 8.838259 11.399842 39 H 2.671444 14.637276 11.605945 11.018128 13.107290 40 H 2.674208 13.299235 11.374070 10.289245 11.054638 41 H 4.595268 10.878926 8.945073 7.879068 8.937685 42 H 10.898832 4.583464 3.831372 4.534611 6.143607 43 H 10.716417 5.131479 2.763153 4.512169 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611109 2.214125 0.000000 39 H 8.327162 4.662697 2.451957 0.000000 40 H 6.541646 6.332074 4.959926 4.304430 0.000000 41 H 4.109044 4.800549 4.301304 4.958711 2.479728 42 H 2.672824 7.088568 8.495607 10.404704 8.888845 43 H 3.319247 6.071365 7.702981 9.812180 9.057415 41 42 43 41 H 0.000000 42 H 6.523316 0.000000 43 H 6.685875 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168474 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5276510669 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 1129. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3076 2928. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000835 0.000000157 0.000000301 2 9 -0.000001282 -0.000001457 0.000000622 3 9 -0.000001279 -0.000000007 -0.000000505 4 8 0.000000077 0.000000011 0.000000055 5 1 0.000000058 -0.000000367 0.000000318 6 7 -0.000000906 0.000000242 -0.000000586 7 7 -0.000001246 0.000000276 -0.000000720 8 7 -0.000000737 0.000000333 -0.000000639 9 7 0.000000397 0.000000145 0.000000011 10 7 0.000001734 0.000000438 0.000000337 11 6 -0.000001264 0.000000191 -0.000000691 12 6 -0.000000435 0.000000361 -0.000000407 13 6 -0.000000542 0.000000431 -0.000000540 14 6 -0.000000371 0.000000002 -0.000000142 15 6 -0.000000824 -0.000000496 -0.000000003 16 6 -0.000000817 -0.000000724 0.000000269 17 6 -0.000001242 -0.000001083 0.000000396 18 6 -0.000001726 -0.000001201 0.000000158 19 6 -0.000001755 -0.000000592 -0.000000148 20 6 -0.000001232 -0.000000466 -0.000000166 21 6 -0.000000178 0.000000065 -0.000000148 22 6 0.000000342 0.000000071 0.000000091 23 6 0.000001282 0.000000166 0.000000314 24 6 0.000000905 0.000000213 0.000000221 25 6 0.000001104 0.000000277 0.000000243 26 6 0.000001624 0.000000332 0.000000425 27 6 0.000001779 0.000000458 0.000000464 28 6 0.000001430 0.000000329 0.000000299 29 6 0.000000888 0.000000243 0.000000215 30 6 0.000000749 0.000000214 0.000000111 31 6 0.000001615 0.000000396 0.000000311 32 1 -0.000001679 0.000000147 -0.000000824 33 1 -0.000000077 0.000000359 -0.000000327 34 1 -0.000000530 -0.000000758 0.000000402 35 1 -0.000002020 -0.000001406 0.000000312 36 1 -0.000000483 0.000000087 -0.000000270 37 1 0.000001646 0.000000207 0.000000512 38 1 0.000001912 0.000000330 0.000000516 39 1 0.000002202 0.000000435 0.000000558 40 1 0.000000621 0.000000259 0.000000039 41 1 0.000000333 0.000000178 -0.000000009 42 1 -0.000000771 0.000000522 -0.000000756 43 1 -0.000000136 0.000000682 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002202 RMS 0.000000774 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 0.000000022 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= -4.59D-11 DEPred=-3.71D-12 R= 1.24D+01 Trust test= 1.24D+01 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-6.36496549D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 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2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 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0.05688 D81 0.06757 -0.00000 0.00000 -0.00003 -0.00003 0.06754 D82 -3.07370 -0.00000 0.00000 -0.00003 -0.00003 -3.07373 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.530651D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197585 5.351219 7.723074 2 9 0 -0.351444 7.412389 1.488954 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744503 5.923782 5.048024 5 1 0 1.798217 5.735785 4.992919 6 7 0 5.145897 6.096524 1.610931 7 7 0 4.904096 8.155168 2.515771 8 7 0 4.750342 7.200305 3.458160 9 7 0 1.890981 7.721232 8.747829 10 7 0 -0.116462 9.160989 15.935329 11 6 0 5.139596 7.442889 1.429932 12 6 0 4.892687 5.982992 2.900739 13 6 0 4.428731 7.546258 4.818429 14 6 0 2.933033 7.315288 5.139482 15 6 0 2.023392 8.094936 4.132477 16 6 0 1.200374 7.391783 3.247524 17 6 0 0.433759 8.101278 2.335457 18 6 0 0.406885 9.497972 2.325296 19 6 0 1.252950 10.178779 3.177284 20 6 0 2.057617 9.486813 4.038908 21 6 0 2.582352 7.838043 6.474528 22 6 0 2.215818 7.116936 7.596726 23 6 0 1.756138 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061408 6.429075 12.131476 27 6 0 0.705785 6.899093 13.385335 28 6 0 0.549584 8.275699 13.592401 29 6 0 0.753421 9.173305 12.535713 30 6 0 1.108312 8.692877 11.286398 31 6 0 0.182255 8.764377 14.884820 32 1 0 5.319719 7.913510 0.472836 33 1 0 4.804475 5.067714 3.467806 34 1 0 1.182468 6.309113 3.206036 35 1 0 -0.322596 9.997905 1.688771 36 1 0 2.599812 8.915537 6.602660 37 1 0 1.593524 4.616947 9.948375 38 1 0 1.182663 5.360137 11.993174 39 1 0 0.549767 6.207024 14.205484 40 1 0 0.632169 10.238555 12.699468 41 1 0 1.267608 9.378798 10.462040 42 1 0 4.684206 8.594216 4.960699 43 1 0 5.018561 6.927912 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043452 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653949 5.607055 4.196444 4.772310 7 N 6.504101 5.406180 3.606370 4.006897 4.651469 8 N 5.303318 5.472748 3.704694 2.860169 3.635292 9 N 2.600210 7.603626 4.751535 4.200939 4.248524 10 N 9.343998 14.553713 11.586847 11.713157 11.624730 11 C 7.254939 5.491442 4.846733 4.597254 5.174350 12 C 5.560362 5.615801 4.974266 3.037932 3.743538 13 C 4.270031 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633507 2.789473 2.479143 17 C 6.300819 1.344499 4.095220 4.176008 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631968 4.189152 2.863390 2.976873 23 C 1.686710 8.355095 6.609419 4.428839 4.357954 24 C 2.559288 8.494375 6.074201 4.894456 4.864182 25 C 3.990160 9.714678 7.077527 6.353435 6.299853 26 C 4.678321 10.780832 8.432083 7.298180 7.209891 27 C 6.056614 11.954291 9.446303 8.638192 8.542794 28 C 6.761471 12.167604 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095700 8.401743 8.354752 30 C 5.005045 9.988015 6.893927 7.018712 6.987720 31 C 8.185463 13.474492 10.544045 10.554461 10.470597 32 H 8.299337 5.783226 5.418801 5.614543 6.129814 33 H 4.998355 5.999738 5.571272 2.733756 3.436550 34 H 4.727753 2.553131 4.533223 2.445680 1.975045 35 H 8.022207 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119167 7.677192 5.200578 5.084313 38 H 4.389066 10.812209 8.817690 7.140879 7.037299 39 H 6.743096 12.805281 10.473008 9.421049 9.308708 40 H 7.148502 11.603031 8.227710 9.034590 9.001417 41 H 4.958647 9.327613 5.952221 6.590138 6.592751 42 H 4.932650 6.229567 2.322682 3.301710 4.062094 43 H 3.922625 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565081 14.363224 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798542 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118234 14 C 4.339680 3.387381 2.478443 3.777675 11.369096 15 C 4.483512 3.303910 2.948105 4.632350 12.042539 16 C 4.463550 3.851723 3.561362 5.553272 12.878064 17 C 5.171867 4.474296 4.550285 6.586839 13.652189 18 C 5.876938 4.697266 5.042645 6.827026 13.624260 19 C 5.854340 4.226519 4.602385 6.121895 12.871632 20 C 5.189085 3.492229 3.579965 5.031797 12.097835 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742131 5.841306 4.853709 1.340050 8.896628 23 C 8.464713 7.974434 6.819446 2.304577 7.768996 24 C 8.872235 8.023580 7.007090 1.339337 6.856053 25 C 10.294593 9.331484 8.370364 2.436388 5.385378 26 C 11.290505 10.497973 9.456714 3.715767 4.829081 27 C 12.609333 11.719682 10.723711 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893298 10.112867 4.213148 3.509165 30 C 10.800824 9.571886 8.762047 2.828603 4.830296 31 C 14.420517 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762598 13.109359 35 H 6.717979 5.603384 6.057391 7.740379 14.272607 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182672 8.872570 7.665646 3.341613 7.708177 38 H 11.137345 10.558524 9.431915 4.075382 5.628036 39 H 13.407438 12.625563 11.581728 5.820453 3.487425 40 H 12.668300 11.238218 10.563716 4.851492 3.491760 41 H 10.205713 8.824087 8.119705 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992087 43 H 3.978746 3.228538 2.077084 4.578326 11.842980 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968774 4.736348 3.837539 2.399219 18 C 5.236754 5.727882 5.118608 4.366369 2.801340 19 C 5.064025 5.561366 4.439494 3.856486 2.418341 20 C 4.525812 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577741 2.567447 3.604793 23 C 8.823938 7.182668 5.640567 4.728964 5.828510 24 C 9.024814 7.610191 5.689058 4.789557 5.745715 25 C 10.388016 9.035296 7.007983 6.158270 7.019673 26 C 11.497064 10.004208 8.128199 7.292210 8.227059 27 C 12.762682 11.326788 9.363280 8.551487 9.422394 28 C 13.026413 11.765657 9.620938 8.834877 9.575748 29 C 12.065291 10.961037 8.701244 7.931404 8.566801 30 C 10.722110 9.590841 7.360335 6.558348 7.236953 31 C 14.399846 13.173551 10.993115 10.229284 10.929355 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483175 3.737015 3.829956 2.795546 2.180507 35 H 6.035780 6.692351 6.195194 5.450042 3.885440 36 H 5.947799 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900615 6.552526 5.674572 6.790130 38 H 11.470713 9.839949 8.172701 7.338903 8.365196 39 H 13.631163 12.112324 10.244838 9.439311 10.353804 40 H 12.455324 11.501170 9.152766 8.425726 8.940019 41 H 10.015938 9.046876 6.723187 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987647 22 C 4.474620 5.641420 6.060491 5.462002 4.277781 23 C 6.407851 7.592256 8.189987 7.757743 6.643653 24 C 6.517462 7.594279 7.959654 7.360594 6.286516 25 C 7.820765 8.806673 9.051005 8.393174 7.398449 26 C 8.937042 9.957520 10.296004 9.709507 8.708149 27 C 10.161819 11.118411 11.365209 10.735923 9.791805 28 C 10.402948 11.258892 11.334107 10.610896 9.747317 29 C 9.468054 10.261416 10.221454 9.425535 8.602029 30 C 8.144005 8.995797 9.024496 8.245396 7.352389 31 C 11.762110 12.569387 12.582936 11.841171 11.030535 32 H 4.994005 5.232323 5.484347 5.383687 5.082662 33 H 4.294108 5.439474 6.345968 6.230627 5.234484 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891403 2.682006 37 H 7.263311 8.452345 9.129286 8.769130 7.671556 38 H 8.978546 10.067086 10.544732 10.047098 9.003629 39 H 11.041007 12.020782 12.328407 11.742679 10.788415 40 H 9.887680 10.583953 10.403013 9.542586 8.809218 41 H 7.483448 8.268538 8.183010 7.328565 6.472434 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359710 33 H 4.653270 5.286627 6.634089 7.234621 8.680102 34 H 3.870445 4.582417 6.217925 6.558613 7.926467 35 H 6.000600 7.046095 9.119500 8.855517 9.882822 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746347 2.166696 39 H 8.158388 6.875999 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112926 5.920514 7.114297 43 H 2.777341 3.505475 5.240662 5.412080 6.726023 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500426 13.749547 13.964539 12.959597 11.630842 33 H 9.535357 10.886256 11.441271 10.746806 9.377302 34 H 8.927067 10.207518 10.589834 9.768856 8.424967 35 H 11.122145 12.143715 12.059150 10.931327 9.791069 36 H 6.254357 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320610 9.469729 9.576160 8.553786 7.267133 43 H 7.738704 8.987944 9.342329 8.528648 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323929 0.000000 33 H 12.859954 4.163398 0.000000 34 H 11.975923 5.211652 3.837776 0.000000 35 H 13.263189 6.136685 7.332026 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702228 7.246459 6.963585 10.042274 38 H 4.577257 12.504124 9.267412 8.838232 11.399798 39 H 2.671444 14.637287 11.605959 11.018102 13.107246 40 H 2.674208 13.299229 11.374063 10.289247 11.054634 41 H 4.595268 10.878918 8.945064 7.879074 8.937689 42 H 10.898839 4.583465 3.831372 4.534612 6.143608 43 H 10.716426 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109038 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495633 10.404726 8.888836 43 H 3.319245 6.071376 7.703015 9.812207 9.057405 41 42 43 41 H 0.000000 42 H 6.523302 0.000000 43 H 6.685859 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278437270 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.33D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2933 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2763. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2439 2005. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000916 0.000000086 0.000000278 2 9 -0.000001272 -0.000001446 0.000000646 3 9 -0.000001287 -0.000000011 -0.000000518 4 8 0.000000021 -0.000000119 0.000000083 5 1 0.000000129 -0.000000342 0.000000327 6 7 -0.000000780 0.000000232 -0.000000508 7 7 -0.000001253 0.000000272 -0.000000750 8 7 -0.000000714 0.000000362 -0.000000542 9 7 0.000000430 0.000000129 0.000000073 10 7 0.000001736 0.000000453 0.000000379 11 6 -0.000001333 0.000000231 -0.000000742 12 6 -0.000000559 0.000000299 -0.000000503 13 6 -0.000000456 0.000000409 -0.000000550 14 6 -0.000000341 0.000000030 -0.000000155 15 6 -0.000000832 -0.000000348 -0.000000044 16 6 -0.000000853 -0.000000760 0.000000252 17 6 -0.000001303 -0.000001136 0.000000340 18 6 -0.000001719 -0.000001110 0.000000179 19 6 -0.000001651 -0.000000723 -0.000000063 20 6 -0.000001313 -0.000000412 -0.000000244 21 6 -0.000000197 0.000000073 -0.000000096 22 6 0.000000283 0.000000142 -0.000000005 23 6 0.000001188 0.000000196 0.000000383 24 6 0.000000933 0.000000196 0.000000203 25 6 0.000001100 0.000000227 0.000000265 26 6 0.000001637 0.000000315 0.000000425 27 6 0.000001807 0.000000332 0.000000434 28 6 0.000001427 0.000000374 0.000000323 29 6 0.000000900 0.000000298 0.000000110 30 6 0.000000721 0.000000261 0.000000136 31 6 0.000001591 0.000000397 0.000000319 32 1 -0.000001672 0.000000147 -0.000000809 33 1 -0.000000076 0.000000377 -0.000000334 34 1 -0.000000509 -0.000000769 0.000000401 35 1 -0.000002006 -0.000001411 0.000000296 36 1 -0.000000472 0.000000085 -0.000000279 37 1 0.000001650 0.000000221 0.000000515 38 1 0.000001929 0.000000355 0.000000524 39 1 0.000002210 0.000000429 0.000000571 40 1 0.000000613 0.000000264 0.000000039 41 1 0.000000325 0.000000173 -0.000000003 42 1 -0.000000794 0.000000516 -0.000000735 43 1 -0.000000153 0.000000702 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002210 RMS 0.000000774 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 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= 3.27D-11 DEPred=-3.53D-12 R=-9.27D+00 Trust test=-9.27D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.65313288D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 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-3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.281180D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197577 5.351219 7.723073 2 9 0 -0.351437 7.412397 1.488942 3 9 0 2.969390 10.153668 4.811160 4 8 0 2.744494 5.923782 5.048023 5 1 0 1.798207 5.735787 4.992918 6 7 0 5.145897 6.096523 1.610934 7 7 0 4.904100 8.155166 2.515777 8 7 0 4.750339 7.200302 3.458163 9 7 0 1.890976 7.721232 8.747830 10 7 0 -0.116453 9.160987 15.935334 11 6 0 5.139601 7.442888 1.429938 12 6 0 4.892682 5.982989 2.900742 13 6 0 4.428726 7.546254 4.818433 14 6 0 2.933027 7.315287 5.139482 15 6 0 2.023391 8.094938 4.132474 16 6 0 1.200375 7.391787 3.247518 17 6 0 0.433766 8.101283 2.335447 18 6 0 0.406895 9.497977 2.325286 19 6 0 1.252959 10.178783 3.177277 20 6 0 2.057620 9.486815 4.038905 21 6 0 2.582345 7.838042 6.474528 22 6 0 2.215811 7.116936 7.596725 23 6 0 1.756132 5.499255 9.344247 24 6 0 1.640003 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061430 6.429076 12.131483 27 6 0 0.705809 6.899093 13.385342 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753403 9.173303 12.535711 30 6 0 1.108292 8.692875 11.286395 31 6 0 0.182262 8.764375 14.884824 32 1 0 5.319728 7.913510 0.472843 33 1 0 4.804465 5.067710 3.467807 34 1 0 1.182467 6.309116 3.206030 35 1 0 -0.322581 9.997912 1.688758 36 1 0 2.599806 8.915537 6.602659 37 1 0 1.593517 4.616948 9.948375 38 1 0 1.182701 5.360140 11.993184 39 1 0 0.549808 6.207025 14.205495 40 1 0 0.632137 10.238552 12.699463 41 1 0 1.267572 9.378796 10.462034 42 1 0 4.684204 8.594211 4.960705 43 1 0 5.018553 6.927905 5.499766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043459 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785882 4.439576 4.574098 0.966353 0.000000 6 N 6.826881 5.653944 5.607054 4.196446 4.772313 7 N 6.504100 5.406178 3.606369 4.006899 4.651472 8 N 5.303316 5.472745 3.704693 2.860170 3.635294 9 N 2.600210 7.603634 4.751535 4.200939 4.248524 10 N 9.343997 14.553729 11.586849 11.713157 11.624731 11 C 7.254939 5.491439 4.846732 4.597256 5.174353 12 C 5.560360 5.615796 4.974265 3.037933 3.743539 13 C 4.270028 5.826953 2.988030 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018857 2.345450 3.633507 2.789473 2.479145 17 C 6.300825 1.344499 4.095220 4.176008 3.810436 18 C 7.038342 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631974 4.189152 2.863390 2.976874 23 C 1.686710 8.355104 6.609419 4.428839 4.357956 24 C 2.559288 8.494385 6.074201 4.894456 4.864183 25 C 3.990160 9.714691 7.077527 6.353435 6.299854 26 C 4.678320 10.780853 8.432082 7.298179 7.209896 27 C 6.056614 11.954313 9.446303 8.638191 8.542798 28 C 6.761471 12.167618 9.300132 9.129927 9.053251 29 C 6.313117 11.240666 8.095702 8.401743 8.354750 30 C 5.005044 9.988019 6.893929 7.018712 6.987718 31 C 8.185463 13.474507 10.544046 10.554461 10.470598 32 H 8.299337 5.783224 5.418800 5.614546 6.129818 33 H 4.998354 5.999732 5.571271 2.733757 3.436550 34 H 4.727758 2.553131 4.533223 2.445680 1.975047 35 H 8.022214 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119177 7.677192 5.200578 5.084315 38 H 4.389065 10.812235 8.817688 7.140878 7.037306 39 H 6.743096 12.805307 10.473008 9.421049 9.308713 40 H 7.148502 11.603032 8.227714 9.034590 9.001414 41 H 4.958647 9.327609 5.952225 6.590138 6.592747 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922620 6.719987 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010584 6.935826 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798541 14.321023 13 C 3.592228 2.428781 1.439948 4.680913 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042545 16 C 4.463547 3.851722 3.561360 5.553278 12.878074 17 C 5.171862 4.474294 4.550282 6.586847 13.652202 18 C 5.876932 4.697263 5.042642 6.827034 13.624275 19 C 5.854335 4.226516 4.602382 6.121901 12.871643 20 C 5.189082 3.492228 3.579964 5.031801 12.097841 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853707 1.340050 8.896628 23 C 8.464712 7.974431 6.819444 2.304578 7.768995 24 C 8.872234 8.023578 7.007087 1.339337 6.856052 25 C 10.294591 9.331481 8.370361 2.436388 5.385378 26 C 11.290500 10.497966 9.456707 3.715767 4.829081 27 C 12.609329 11.719676 10.723704 4.856651 3.506385 28 C 13.016546 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893298 10.112868 4.213149 3.509165 30 C 10.800826 9.571887 8.762048 2.828604 4.830296 31 C 14.420515 13.253686 12.404927 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588493 14.014620 34 H 4.277651 4.211282 3.686122 5.762603 13.109368 35 H 6.717972 5.603380 6.057388 7.740388 14.272626 36 H 6.272698 4.752951 4.177880 2.555496 9.723020 37 H 9.182672 8.872568 7.665644 3.341613 7.708175 38 H 11.137337 10.558514 9.431904 4.075381 5.628036 39 H 13.407431 12.625554 11.581719 5.820453 3.487425 40 H 12.668303 11.238221 10.563720 4.851493 3.491760 41 H 10.205718 8.824092 8.119711 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992082 43 H 3.978746 3.228537 2.077084 4.578322 11.842974 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769658 2.560710 1.565043 0.000000 16 C 4.338629 3.967126 3.593589 2.566605 1.398186 17 C 4.837180 4.968769 4.736347 3.837539 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064020 5.561361 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523018 3.577738 2.567447 3.604795 23 C 8.823936 7.182667 5.640563 4.728964 5.828514 24 C 9.024812 7.610189 5.689054 4.789557 5.745719 25 C 10.388014 9.035294 7.007979 6.158270 7.019678 26 C 11.497059 10.004202 8.128189 7.292209 8.227065 27 C 12.762677 11.326782 9.363272 8.551486 9.422401 28 C 13.026411 11.765655 9.620934 8.834878 9.575753 29 C 12.065292 10.961038 8.701245 7.931405 8.566804 30 C 10.722111 9.590843 7.360337 6.558349 7.236955 31 C 14.399844 13.173549 10.993112 10.229284 10.929361 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483174 3.737012 3.829954 2.795546 2.180507 35 H 6.035774 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900614 6.552522 5.674573 6.790134 38 H 11.470704 9.839939 8.172687 7.338901 8.365204 39 H 13.631156 12.112316 10.244827 9.439310 10.353812 40 H 12.455327 11.501174 9.152770 8.425728 8.940021 41 H 10.015942 9.046881 6.723193 5.946542 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670940 4.970330 4.256547 2.987649 22 C 4.474624 5.641425 6.060496 5.462006 4.277783 23 C 6.407858 7.592264 8.189996 7.757749 6.643657 24 C 6.517469 7.594288 7.959664 7.360601 6.286520 25 C 7.820773 8.806684 9.051017 8.393182 7.398454 26 C 8.937055 9.957537 10.296022 9.709520 8.708155 27 C 10.161832 11.118428 11.365227 10.735936 9.791812 28 C 10.402956 11.258904 11.334121 10.610906 9.747323 29 C 9.468058 10.261422 10.221461 9.425541 8.602033 30 C 8.144008 8.995801 9.024502 8.245401 7.352392 31 C 11.762119 12.569400 12.582950 11.841182 11.030541 32 H 4.994004 5.232320 5.484342 5.383682 5.082660 33 H 4.294103 5.439469 6.345963 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263318 8.452354 9.129294 8.769137 7.671560 38 H 8.978562 10.067107 10.544754 10.047112 9.003637 39 H 11.041022 12.020804 12.328429 11.742694 10.788423 40 H 9.887681 10.583955 10.403016 9.542589 8.809221 41 H 7.483446 8.268536 8.183009 7.328565 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470386 5.546248 4.968856 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860509 10.016240 11.359708 33 H 4.653271 5.286627 6.634087 7.234619 8.680100 34 H 3.870446 4.582420 6.217931 6.558619 7.926475 35 H 6.000603 7.046101 9.119511 8.855528 9.882836 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209232 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950941 6.187928 5.914539 4.624443 3.405366 41 H 4.472443 3.771626 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112921 5.920509 7.114291 43 H 2.777341 3.505472 5.240655 5.412074 6.726017 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500421 13.749543 13.964537 12.959598 11.630843 33 H 9.535351 10.886251 11.441269 10.746808 9.377305 34 H 8.927079 10.207530 10.589842 9.768859 8.424969 35 H 11.122166 12.143737 12.059167 10.931337 9.791076 36 H 6.254356 7.325166 7.312272 6.219063 4.920526 37 H 2.886674 4.220066 5.268319 5.306644 4.317282 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320599 9.469718 9.576155 8.553786 7.267134 43 H 7.738690 8.987931 9.342323 8.528648 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859952 4.163398 0.000000 34 H 11.975931 5.211652 3.837771 0.000000 35 H 13.263207 6.136679 7.332020 4.263156 0.000000 36 H 8.629115 6.780611 5.430800 4.509919 5.818789 37 H 6.600100 10.702228 7.246457 6.963592 10.042285 38 H 4.577257 12.504117 9.267402 8.838248 11.399825 39 H 2.671444 14.637280 11.605951 11.018118 13.107273 40 H 2.674208 13.299232 11.374067 10.289247 11.054638 41 H 4.595268 10.878922 8.945070 7.879071 8.937688 42 H 10.898834 4.583464 3.831372 4.534612 6.143608 43 H 10.716420 5.131479 2.763153 4.512170 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541644 6.332075 4.959925 4.304430 0.000000 41 H 4.109042 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088570 8.495617 10.404713 8.888841 43 H 3.319246 6.071369 7.702995 9.812191 9.057410 41 42 43 41 H 0.000000 42 H 6.523310 0.000000 43 H 6.685868 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277351435 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3246 1793. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2142. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2834 2589. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000856 0.000000126 0.000000266 2 9 -0.000001276 -0.000001450 0.000000633 3 9 -0.000001309 -0.000000034 -0.000000535 4 8 0.000000063 -0.000000030 0.000000056 5 1 0.000000072 -0.000000359 0.000000321 6 7 -0.000000888 0.000000241 -0.000000552 7 7 -0.000001245 0.000000290 -0.000000747 8 7 -0.000000735 0.000000341 -0.000000612 9 7 0.000000395 0.000000161 0.000000029 10 7 0.000001730 0.000000445 0.000000355 11 6 -0.000001278 0.000000204 -0.000000686 12 6 -0.000000452 0.000000327 -0.000000453 13 6 -0.000000531 0.000000436 -0.000000550 14 6 -0.000000355 0.000000009 -0.000000138 15 6 -0.000000831 -0.000000412 -0.000000019 16 6 -0.000000826 -0.000000757 0.000000273 17 6 -0.000001270 -0.000001085 0.000000361 18 6 -0.000001693 -0.000001108 0.000000197 19 6 -0.000001730 -0.000000764 -0.000000125 20 6 -0.000001248 -0.000000379 -0.000000188 21 6 -0.000000172 0.000000068 -0.000000166 22 6 0.000000334 0.000000084 0.000000082 23 6 0.000001259 0.000000178 0.000000353 24 6 0.000000909 0.000000197 0.000000243 25 6 0.000001102 0.000000269 0.000000248 26 6 0.000001627 0.000000331 0.000000408 27 6 0.000001788 0.000000403 0.000000452 28 6 0.000001427 0.000000346 0.000000312 29 6 0.000000897 0.000000269 0.000000170 30 6 0.000000749 0.000000211 0.000000109 31 6 0.000001606 0.000000402 0.000000330 32 1 -0.000001678 0.000000146 -0.000000816 33 1 -0.000000078 0.000000362 -0.000000325 34 1 -0.000000523 -0.000000766 0.000000402 35 1 -0.000002013 -0.000001416 0.000000312 36 1 -0.000000482 0.000000098 -0.000000272 37 1 0.000001644 0.000000203 0.000000515 38 1 0.000001918 0.000000337 0.000000520 39 1 0.000002204 0.000000431 0.000000568 40 1 0.000000615 0.000000267 0.000000042 41 1 0.000000328 0.000000178 -0.000000009 42 1 -0.000000775 0.000000523 -0.000000752 43 1 -0.000000138 0.000000681 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 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 0.000000009 Search for a local minimum. Step number 187 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 1.23D-11 DEPred=-1.28D-12 R=-9.58D+00 Trust test=-9.58D+00 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.59258773D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 -0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 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2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23554 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 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0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00000 -0.00000 0.09491 D46 -3.03436 0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00000 -0.00000 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00000 -0.00000 2.22541 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00000 -0.00000 -3.12866 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08501 -0.00000 0.00000 -0.00002 -0.00002 -3.08503 D80 0.05690 -0.00000 0.00000 -0.00002 -0.00002 0.05688 D81 0.06756 -0.00000 0.00000 -0.00002 -0.00002 0.06755 D82 -3.07372 -0.00000 0.00000 -0.00002 -0.00002 -3.07373 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D90 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 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=-9.608199D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197584 5.351219 7.723074 2 9 0 -0.351443 7.412390 1.488953 3 9 0 2.969389 10.153668 4.811159 4 8 0 2.744502 5.923782 5.048024 5 1 0 1.798216 5.735785 4.992919 6 7 0 5.145897 6.096525 1.610931 7 7 0 4.904097 8.155168 2.515772 8 7 0 4.750341 7.200305 3.458160 9 7 0 1.890980 7.721232 8.747829 10 7 0 -0.116461 9.160989 15.935329 11 6 0 5.139597 7.442889 1.429933 12 6 0 4.892686 5.982992 2.900739 13 6 0 4.428730 7.546257 4.818430 14 6 0 2.933032 7.315287 5.139482 15 6 0 2.023391 8.094936 4.132477 16 6 0 1.200374 7.391783 3.247523 17 6 0 0.433760 8.101278 2.335455 18 6 0 0.406886 9.497972 2.325294 19 6 0 1.252952 10.178779 3.177283 20 6 0 2.057618 9.486813 4.038908 21 6 0 2.582351 7.838042 6.474528 22 6 0 2.215817 7.116936 7.596726 23 6 0 1.756137 5.499255 9.344247 24 6 0 1.640006 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061411 6.429075 12.131477 27 6 0 0.705788 6.899093 13.385336 28 6 0 0.549584 8.275699 13.592402 29 6 0 0.753419 9.173305 12.535713 30 6 0 1.108310 8.692877 11.286398 31 6 0 0.182256 8.764377 14.884820 32 1 0 5.319720 7.913511 0.472837 33 1 0 4.804473 5.067714 3.467806 34 1 0 1.182468 6.309113 3.206036 35 1 0 -0.322594 9.997905 1.688769 36 1 0 2.599811 8.915537 6.602660 37 1 0 1.593523 4.616947 9.948375 38 1 0 1.182667 5.360138 11.993175 39 1 0 0.549771 6.207024 14.205485 40 1 0 0.632166 10.238555 12.699468 41 1 0 1.267604 9.378798 10.462040 42 1 0 4.684206 8.594216 4.960700 43 1 0 5.018560 6.927911 5.499762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043453 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653948 5.607054 4.196444 4.772310 7 N 6.504101 5.406180 3.606369 4.006898 4.651470 8 N 5.303318 5.472747 3.704693 2.860169 3.635292 9 N 2.600210 7.603627 4.751535 4.200939 4.248524 10 N 9.343998 14.553715 11.586848 11.713157 11.624730 11 C 7.254939 5.491442 4.846732 4.597254 5.174351 12 C 5.560362 5.615800 4.974265 3.037932 3.743538 13 C 4.270031 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018853 2.345450 3.633507 2.789473 2.479143 17 C 6.300820 1.344499 4.095220 4.176008 3.810435 18 C 7.038337 2.371536 3.629860 5.064834 4.817268 19 C 6.697902 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631969 4.189152 2.863390 2.976873 23 C 1.686710 8.355096 6.609419 4.428839 4.357955 24 C 2.559289 8.494376 6.074201 4.894456 4.864182 25 C 3.990160 9.714680 7.077527 6.353435 6.299853 26 C 4.678320 10.780834 8.432083 7.298180 7.209892 27 C 6.056614 11.954294 9.446303 8.638191 8.542794 28 C 6.761471 12.167606 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095700 8.401743 8.354752 30 C 5.005045 9.988016 6.893928 7.018712 6.987720 31 C 8.185463 13.474494 10.544045 10.554461 10.470597 32 H 8.299338 5.783226 5.418800 5.614544 6.129815 33 H 4.998355 5.999737 5.571271 2.733756 3.436550 34 H 4.727754 2.553131 4.533223 2.445680 1.975045 35 H 8.022208 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119168 7.677192 5.200578 5.084313 38 H 4.389066 10.812212 8.817690 7.140879 7.037300 39 H 6.743096 12.805284 10.473009 9.421049 9.308708 40 H 7.148502 11.603032 8.227711 9.034590 9.001416 41 H 4.958647 9.327613 5.952222 6.590138 6.592751 42 H 4.932649 6.229567 2.322682 3.301710 4.062094 43 H 3.922624 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565080 14.363223 13.535501 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523676 12 C 1.319322 2.206055 1.346414 6.798542 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369096 15 C 4.483512 3.303910 2.948105 4.632350 12.042540 16 C 4.463550 3.851724 3.561362 5.553273 12.878065 17 C 5.171866 4.474296 4.550285 6.586840 13.652191 18 C 5.876936 4.697266 5.042644 6.827027 13.624262 19 C 5.854339 4.226518 4.602384 6.121896 12.871633 20 C 5.189084 3.492229 3.579965 5.031798 12.097836 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742131 5.841306 4.853708 1.340050 8.896628 23 C 8.464713 7.974433 6.819446 2.304577 7.768995 24 C 8.872235 8.023580 7.007089 1.339337 6.856053 25 C 10.294593 9.331483 8.370363 2.436388 5.385378 26 C 11.290505 10.497972 9.456714 3.715767 4.829081 27 C 12.609333 11.719681 10.723710 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893298 10.112867 4.213149 3.509165 30 C 10.800824 9.571886 8.762047 2.828603 4.830296 31 C 14.420517 13.253689 12.404930 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762599 13.109360 35 H 6.717977 5.603383 6.057391 7.740380 14.272610 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872569 7.665646 3.341613 7.708177 38 H 11.137344 10.558522 9.431914 4.075382 5.628036 39 H 13.407437 12.625562 11.581727 5.820453 3.487425 40 H 12.668300 11.238218 10.563716 4.851492 3.491760 41 H 10.205713 8.824087 8.119705 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786080 11.992086 43 H 3.978746 3.228538 2.077084 4.578325 11.842979 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837183 4.968773 4.736348 3.837539 2.399219 18 C 5.236753 5.727881 5.118608 4.366369 2.801340 19 C 5.064024 5.561364 4.439494 3.856486 2.418341 20 C 4.525811 4.648634 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577740 2.567447 3.604793 23 C 8.823938 7.182669 5.640566 4.728964 5.828510 24 C 9.024814 7.610191 5.689057 4.789557 5.745715 25 C 10.388015 9.035296 7.007983 6.158270 7.019674 26 C 11.497063 10.004208 8.128197 7.292210 8.227059 27 C 12.762681 11.326787 9.363279 8.551487 9.422395 28 C 13.026413 11.765657 9.620937 8.834877 9.575749 29 C 12.065291 10.961037 8.701244 7.931404 8.566801 30 C 10.722110 9.590842 7.360335 6.558348 7.236953 31 C 14.399846 13.173551 10.993115 10.229284 10.929356 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164166 34 H 4.483175 3.737015 3.829956 2.795546 2.180507 35 H 6.035779 6.692350 6.195194 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900615 6.552526 5.674573 6.790130 38 H 11.470712 9.839948 8.172699 7.338903 8.365197 39 H 13.631163 12.112323 10.244837 9.439311 10.353805 40 H 12.455324 11.501171 9.152766 8.425726 8.940019 41 H 10.015938 9.046876 6.723187 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474620 5.641420 6.060491 5.462003 4.277782 23 C 6.407852 7.592257 8.189989 7.757744 6.643654 24 C 6.517463 7.594280 7.959656 7.360595 6.286516 25 C 7.820766 8.806674 9.051007 8.393175 7.398450 26 C 8.937044 9.957522 10.296007 9.709509 8.708150 27 C 10.161821 11.118413 11.365212 10.735925 9.791806 28 C 10.402949 11.258893 11.334109 10.610897 9.747318 29 C 9.468054 10.261417 10.221455 9.425536 8.602030 30 C 8.144005 8.995798 9.024497 8.245397 7.352390 31 C 11.762111 12.569388 12.582938 11.841173 11.030536 32 H 4.994005 5.232323 5.484346 5.383685 5.082661 33 H 4.294107 5.439473 6.345967 6.230626 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891403 2.682006 37 H 7.263312 8.452347 9.129287 8.769131 7.671557 38 H 8.978548 10.067088 10.544735 10.047099 9.003630 39 H 11.041008 12.020785 12.328410 11.742681 10.788416 40 H 9.887680 10.583953 10.403014 9.542586 8.809218 41 H 7.483448 8.268538 8.183011 7.328565 6.472435 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359710 33 H 4.653271 5.286627 6.634089 7.234621 8.680102 34 H 3.870445 4.582417 6.217926 6.558613 7.926468 35 H 6.000600 7.046096 9.119502 8.855518 9.882824 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746347 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901785 6.112925 5.920513 7.114296 43 H 2.777341 3.505475 5.240661 5.412079 6.726022 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500425 13.749547 13.964539 12.959597 11.630842 33 H 9.535356 10.886256 11.441271 10.746807 9.377303 34 H 8.927068 10.207519 10.589835 9.768856 8.424967 35 H 11.122147 12.143718 12.059152 10.931329 9.791070 36 H 6.254357 7.325166 7.312271 6.219061 4.920524 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320608 9.469727 9.576159 8.553786 7.267133 43 H 7.738703 8.987943 9.342328 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975924 5.211653 3.837776 0.000000 35 H 13.263191 6.136684 7.332024 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702229 7.246459 6.963586 10.042276 38 H 4.577257 12.504124 9.267411 8.838233 11.399802 39 H 2.671444 14.637286 11.605959 11.018104 13.107249 40 H 2.674208 13.299229 11.374064 10.289247 11.054635 41 H 4.595268 10.878919 8.945065 7.879074 8.937690 42 H 10.898838 4.583465 3.831372 4.534613 6.143608 43 H 10.716425 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109038 4.800551 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495631 10.404725 8.888836 43 H 3.319245 6.071375 7.703013 9.812206 9.057405 41 42 43 41 H 0.000000 42 H 6.523302 0.000000 43 H 6.685860 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278300504 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2933 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2834 2589. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000899 0.000000098 0.000000278 2 9 -0.000001271 -0.000001445 0.000000646 3 9 -0.000001286 -0.000000013 -0.000000515 4 8 0.000000036 -0.000000088 0.000000078 5 1 0.000000113 -0.000000347 0.000000326 6 7 -0.000000809 0.000000236 -0.000000530 7 7 -0.000001250 0.000000272 -0.000000746 8 7 -0.000000724 0.000000360 -0.000000552 9 7 0.000000425 0.000000139 0.000000066 10 7 0.000001736 0.000000450 0.000000370 11 6 -0.000001316 0.000000216 -0.000000730 12 6 -0.000000528 0.000000314 -0.000000490 13 6 -0.000000473 0.000000416 -0.000000549 14 6 -0.000000345 0.000000015 -0.000000160 15 6 -0.000000838 -0.000000368 -0.000000040 16 6 -0.000000848 -0.000000757 0.000000251 17 6 -0.000001286 -0.000001122 0.000000351 18 6 -0.000001711 -0.000001111 0.000000186 19 6 -0.000001674 -0.000000739 -0.000000084 20 6 -0.000001303 -0.000000403 -0.000000233 21 6 -0.000000191 0.000000074 -0.000000108 22 6 0.000000293 0.000000126 0.000000015 23 6 0.000001207 0.000000188 0.000000375 24 6 0.000000923 0.000000197 0.000000206 25 6 0.000001101 0.000000237 0.000000261 26 6 0.000001634 0.000000318 0.000000424 27 6 0.000001802 0.000000353 0.000000438 28 6 0.000001428 0.000000364 0.000000314 29 6 0.000000898 0.000000290 0.000000128 30 6 0.000000727 0.000000252 0.000000131 31 6 0.000001595 0.000000400 0.000000325 32 1 -0.000001674 0.000000147 -0.000000811 33 1 -0.000000077 0.000000374 -0.000000331 34 1 -0.000000514 -0.000000765 0.000000401 35 1 -0.000002009 -0.000001413 0.000000299 36 1 -0.000000474 0.000000089 -0.000000277 37 1 0.000001650 0.000000216 0.000000515 38 1 0.000001927 0.000000350 0.000000523 39 1 0.000002210 0.000000431 0.000000570 40 1 0.000000614 0.000000263 0.000000039 41 1 0.000000326 0.000000175 -0.000000004 42 1 -0.000000790 0.000000516 -0.000000739 43 1 -0.000000151 0.000000697 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002210 RMS 0.000000773 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 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 Trust test= 0.00D+00 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-9.22972653D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 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0.00001 0.00001 0.06756 D82 -3.07373 0.00000 0.00000 0.00001 0.00001 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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 0.000008 0.000004 NO Predicted change in Energy=-4.658093D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197579 5.351219 7.723074 2 9 0 -0.351438 7.412394 1.488945 3 9 0 2.969389 10.153668 4.811160 4 8 0 2.744496 5.923782 5.048024 5 1 0 1.798210 5.735786 4.992918 6 7 0 5.145897 6.096524 1.610933 7 7 0 4.904099 8.155167 2.515776 8 7 0 4.750340 7.200303 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116455 9.160988 15.935333 11 6 0 5.139599 7.442889 1.429936 12 6 0 4.892683 5.982990 2.900741 13 6 0 4.428727 7.546255 4.818432 14 6 0 2.933028 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132475 16 6 0 1.200375 7.391785 3.247519 17 6 0 0.433764 8.101281 2.335449 18 6 0 0.406892 9.497976 2.325288 19 6 0 1.252957 10.178781 3.177279 20 6 0 2.057619 9.486814 4.038906 21 6 0 2.582347 7.838042 6.474528 22 6 0 2.215813 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061424 6.429076 12.131481 27 6 0 0.705802 6.899093 13.385340 28 6 0 0.549587 8.275698 13.592404 29 6 0 0.753409 9.173304 12.535712 30 6 0 1.108298 8.692876 11.286396 31 6 0 0.182261 8.764376 14.884823 32 1 0 5.319725 7.913511 0.472841 33 1 0 4.804468 5.067712 3.467806 34 1 0 1.182467 6.309115 3.206032 35 1 0 -0.322585 9.997910 1.688761 36 1 0 2.599807 8.915537 6.602659 37 1 0 1.593519 4.616948 9.948375 38 1 0 1.182690 5.360139 11.993181 39 1 0 0.549796 6.207025 14.205492 40 1 0 0.632147 10.238553 12.699465 41 1 0 1.267583 9.378796 10.462036 42 1 0 4.684205 8.594212 4.960703 43 1 0 5.018555 6.927907 5.499764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043457 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653945 5.607054 4.196445 4.772312 7 N 6.504100 5.406178 3.606369 4.006899 4.651471 8 N 5.303316 5.472745 3.704693 2.860170 3.635293 9 N 2.600210 7.603632 4.751535 4.200939 4.248524 10 N 9.343997 14.553725 11.586849 11.713157 11.624731 11 C 7.254939 5.491440 4.846732 4.597256 5.174353 12 C 5.560361 5.615797 4.974265 3.037933 3.743539 13 C 4.270029 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176008 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697904 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770325 6.631972 4.189152 2.863390 2.976874 23 C 1.686710 8.355102 6.609419 4.428839 4.357955 24 C 2.559288 8.494383 6.074201 4.894456 4.864183 25 C 3.990160 9.714688 7.077527 6.353435 6.299854 26 C 4.678320 10.780847 8.432083 7.298179 7.209894 27 C 6.056614 11.954307 9.446303 8.638191 8.542797 28 C 6.761471 12.167615 9.300132 9.129927 9.053251 29 C 6.313117 11.240665 8.095701 8.401743 8.354751 30 C 5.005045 9.988019 6.893929 7.018712 6.987719 31 C 8.185463 13.474503 10.544046 10.554461 10.470598 32 H 8.299338 5.783224 5.418800 5.614545 6.129817 33 H 4.998354 5.999733 5.571271 2.733757 3.436550 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022212 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119175 7.677192 5.200578 5.084314 38 H 4.389065 10.812228 8.817689 7.140878 7.037304 39 H 6.743096 12.805300 10.473008 9.421049 9.308712 40 H 7.148502 11.603033 8.227713 9.034590 9.001415 41 H 4.958647 9.327611 5.952224 6.590138 6.592748 42 H 4.932647 6.229567 2.322683 3.301710 4.062094 43 H 3.922621 6.719988 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118231 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042544 16 C 4.463548 3.851723 3.561360 5.553277 12.878071 17 C 5.171863 4.474295 4.550283 6.586845 13.652199 18 C 5.876933 4.697264 5.042642 6.827032 13.624271 19 C 5.854336 4.226517 4.602382 6.121900 12.871641 20 C 5.189082 3.492228 3.579964 5.031800 12.097840 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853708 1.340050 8.896628 23 C 8.464713 7.974432 6.819444 2.304578 7.768995 24 C 8.872234 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331482 8.370361 2.436388 5.385378 26 C 11.290502 10.497968 9.456709 3.715767 4.829081 27 C 12.609330 11.719677 10.723706 4.856651 3.506385 28 C 13.016547 11.902436 11.022960 5.057337 2.591653 29 C 12.170099 10.893298 10.112867 4.213149 3.509165 30 C 10.800825 9.571886 8.762048 2.828604 4.830296 31 C 14.420515 13.253687 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437667 33 H 2.150118 3.232440 2.133300 6.588493 14.014621 34 H 4.277652 4.211282 3.686123 5.762602 13.109366 35 H 6.717973 5.603381 6.057388 7.740386 14.272622 36 H 6.272698 4.752951 4.177880 2.555496 9.723020 37 H 9.182672 8.872568 7.665644 3.341613 7.708175 38 H 11.137340 10.558516 9.431907 4.075382 5.628036 39 H 13.407433 12.625556 11.581721 5.820453 3.487425 40 H 12.668302 11.238220 10.563718 4.851493 3.491760 41 H 10.205716 8.824090 8.119709 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786078 11.992083 43 H 3.978746 3.228538 2.077084 4.578323 11.842975 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769659 2.560710 1.565043 0.000000 16 C 4.338630 3.967127 3.593590 2.566605 1.398186 17 C 4.837181 4.968770 4.736348 3.837539 2.399219 18 C 5.236750 5.727878 5.118607 4.366369 2.801340 19 C 5.064021 5.561362 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689055 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497060 10.004204 8.128192 7.292210 8.227064 27 C 12.762678 11.326784 9.363274 8.551487 9.422399 28 C 13.026411 11.765655 9.620935 8.834877 9.575752 29 C 12.065291 10.961038 8.701244 7.931404 8.566803 30 C 10.722111 9.590843 7.360336 6.558349 7.236955 31 C 14.399844 13.173550 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483174 3.737012 3.829955 2.795546 2.180507 35 H 6.035775 6.692346 6.195194 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900614 6.552523 5.674573 6.790133 38 H 11.470707 9.839942 8.172691 7.338901 8.365202 39 H 13.631158 12.112319 10.244830 9.439310 10.353810 40 H 12.455326 11.501173 9.152768 8.425727 8.940021 41 H 10.015941 9.046880 6.723191 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970329 4.256547 2.987648 22 C 4.474623 5.641423 6.060495 5.462005 4.277783 23 C 6.407856 7.592262 8.189994 7.757748 6.643656 24 C 6.517467 7.594286 7.959661 7.360600 6.286519 25 C 7.820771 8.806681 9.051014 8.393180 7.398453 26 C 8.937052 9.957533 10.296018 9.709517 8.708154 27 C 10.161829 11.118424 11.365223 10.735933 9.791810 28 C 10.402954 11.258901 11.334118 10.610904 9.747322 29 C 9.468057 10.261421 10.221460 9.425540 8.602033 30 C 8.144007 8.995801 9.024501 8.245400 7.352392 31 C 11.762117 12.569397 12.582947 11.841180 11.030540 32 H 4.994005 5.232321 5.484343 5.383683 5.082660 33 H 4.294104 5.439469 6.345964 6.230624 5.234482 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854259 4.841902 3.891404 2.682006 37 H 7.263316 8.452352 9.129292 8.769135 7.671559 38 H 8.978558 10.067101 10.544748 10.047108 9.003635 39 H 11.041018 12.020798 12.328424 11.742690 10.788421 40 H 9.887681 10.583955 10.403016 9.542589 8.809220 41 H 7.483447 8.268537 8.183010 7.328566 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694122 4.223440 32 H 6.596907 7.811436 9.860510 10.016240 11.359709 33 H 4.653271 5.286627 6.634088 7.234620 8.680101 34 H 3.870445 4.582419 6.217930 6.558617 7.926473 35 H 6.000602 7.046100 9.119508 8.855526 9.882833 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112922 5.920510 7.114292 43 H 2.777341 3.505473 5.240657 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749544 13.964538 12.959597 11.630842 33 H 9.535353 10.886252 11.441270 10.746808 9.377304 34 H 8.927076 10.207527 10.589840 9.768858 8.424969 35 H 11.122161 12.143732 12.059163 10.931335 9.791075 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320601 9.469721 9.576156 8.553786 7.267134 43 H 7.738694 8.987935 9.342324 8.528648 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975929 5.211652 3.837772 0.000000 35 H 13.263203 6.136680 7.332021 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818789 37 H 6.600101 10.702228 7.246458 6.963591 10.042283 38 H 4.577257 12.504119 9.267405 8.838243 11.399818 39 H 2.671444 14.637282 11.605954 11.018114 13.107266 40 H 2.674208 13.299231 11.374066 10.289247 11.054638 41 H 4.595268 10.878921 8.945068 7.879072 8.937689 42 H 10.898835 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495621 10.404716 8.888839 43 H 3.319246 6.071371 7.703000 9.812195 9.057408 41 42 43 41 H 0.000000 42 H 6.523307 0.000000 43 H 6.685865 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168472 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277615816 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000010 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 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 362 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2439 2005. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000828 0.000000128 0.000000410 2 9 -0.000001297 -0.000001483 0.000000599 3 9 -0.000001290 0.000000008 -0.000000503 4 8 0.000000008 -0.000000063 0.000000059 5 1 0.000000128 -0.000000346 0.000000313 6 7 -0.000000867 0.000000242 -0.000000556 7 7 -0.000001243 0.000000293 -0.000000745 8 7 -0.000000739 0.000000340 -0.000000583 9 7 0.000000400 -0.000000059 0.000000054 10 7 0.000001739 0.000000437 0.000000331 11 6 -0.000001289 0.000000194 -0.000000705 12 6 -0.000000470 0.000000318 -0.000000451 13 6 -0.000000487 0.000000443 -0.000000516 14 6 -0.000000410 0.000000002 -0.000000007 15 6 -0.000000744 -0.000000538 0.000000050 16 6 -0.000000819 -0.000000728 0.000000260 17 6 -0.000001325 -0.000001245 0.000000359 18 6 -0.000001889 -0.000001485 -0.000000006 19 6 -0.000001655 0.000000170 -0.000000056 20 6 -0.000001108 -0.000000748 -0.000000066 21 6 -0.000000235 0.000000025 -0.000000014 22 6 0.000000356 0.000000225 0.000000015 23 6 0.000001273 0.000000231 0.000000254 24 6 0.000000938 0.000000315 0.000000110 25 6 0.000001109 0.000000221 0.000000243 26 6 0.000001642 0.000000350 0.000000348 27 6 0.000001804 0.000000300 0.000000412 28 6 0.000001441 0.000000338 0.000000256 29 6 0.000000917 0.000000320 0.000000086 30 6 0.000000751 0.000000182 0.000000105 31 6 0.000001563 0.000000453 0.000000472 32 1 -0.000001679 0.000000150 -0.000000820 33 1 -0.000000076 0.000000370 -0.000000329 34 1 -0.000000523 -0.000000765 0.000000401 35 1 -0.000002050 -0.000001350 0.000000267 36 1 -0.000000476 0.000000017 -0.000000294 37 1 0.000001662 0.000000276 0.000000465 38 1 0.000001900 0.000000377 0.000000534 39 1 0.000002189 0.000000435 0.000000581 40 1 0.000000623 0.000000268 0.000000056 41 1 0.000000334 0.000000166 0.000000022 42 1 -0.000000775 0.000000509 -0.000000762 43 1 -0.000000156 0.000000705 -0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002189 RMS 0.000000780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000559 RMS 0.000000071 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 Trust test= 0.00D+00 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-3.83167377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 -0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 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0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00001 0.00001 -2.86810 D6 -0.76748 0.00000 0.00000 0.00001 0.00001 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29821 D8 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0.05685 D81 0.06756 -0.00000 0.00000 -0.00005 -0.00005 0.06751 D82 -3.07372 -0.00000 0.00000 -0.00005 -0.00005 -3.07377 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00001 -0.00001 -3.13414 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00414 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.175535D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197596 5.351220 7.723075 2 9 0 -0.351453 7.412372 1.488969 3 9 0 2.969382 10.153668 4.811158 4 8 0 2.744517 5.923782 5.048027 5 1 0 1.798232 5.735779 4.992920 6 7 0 5.145899 6.096533 1.610926 7 7 0 4.904091 8.155176 2.515766 8 7 0 4.750344 7.200313 3.458155 9 7 0 1.890986 7.721232 8.747829 10 7 0 -0.116470 9.160992 15.935324 11 6 0 5.139591 7.442897 1.429926 12 6 0 4.892694 5.983001 2.900736 13 6 0 4.428736 7.546266 4.818426 14 6 0 2.933040 7.315288 5.139483 15 6 0 2.023392 8.094931 4.132481 16 6 0 1.200373 7.391774 3.247532 17 6 0 0.433751 8.101264 2.335468 18 6 0 0.406871 9.497959 2.325306 19 6 0 1.252937 10.178772 3.177290 20 6 0 2.057611 9.486809 4.038911 21 6 0 2.582360 7.838042 6.474529 22 6 0 2.215827 7.116936 7.596726 23 6 0 1.756145 5.499256 9.344247 24 6 0 1.640010 6.842447 9.726895 25 6 0 1.265421 7.317473 11.067664 26 6 0 1.061370 6.429074 12.131465 27 6 0 0.705744 6.899092 13.385323 28 6 0 0.549580 8.275701 13.592398 29 6 0 0.753455 9.173309 12.535719 30 6 0 1.108348 8.692880 11.286405 31 6 0 0.182249 8.764379 14.884816 32 1 0 5.319708 7.913519 0.472829 33 1 0 4.804488 5.067722 3.467804 34 1 0 1.182471 6.309103 3.206045 35 1 0 -0.322615 9.997888 1.688784 36 1 0 2.599818 8.915537 6.602660 37 1 0 1.593534 4.616947 9.948375 38 1 0 1.182592 5.360133 11.993156 39 1 0 0.549694 6.207021 14.205464 40 1 0 0.632232 10.238562 12.699481 41 1 0 1.267674 9.378803 10.462054 42 1 0 4.684207 8.594225 4.960693 43 1 0 5.018572 6.927923 5.499756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043442 0.000000 3 F 5.669076 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439570 4.574097 0.966353 0.000000 6 N 6.826884 5.653953 5.607054 4.196443 4.772305 7 N 6.504104 5.406183 3.606368 4.006897 4.651466 8 N 5.303321 5.472751 3.704692 2.860169 3.635290 9 N 2.600209 7.603616 4.751533 4.200938 4.248525 10 N 9.343998 14.553695 11.586845 11.713156 11.624731 11 C 7.254942 5.491447 4.846732 4.597254 5.174346 12 C 5.560365 5.615805 4.974264 3.037931 3.743534 13 C 4.270036 5.826956 2.988028 2.349843 3.198103 14 C 3.327670 4.911576 2.857537 1.407194 1.950414 15 C 4.522242 3.618553 2.365142 2.464171 2.521240 16 C 5.018845 2.345450 3.633507 2.789473 2.479139 17 C 6.300810 1.344499 4.095220 4.176009 3.810431 18 C 7.038328 2.371536 3.629859 5.064834 4.817265 19 C 6.697896 3.616278 2.369882 4.881538 4.830533 20 C 5.540376 4.075423 1.368355 3.766340 3.879128 21 C 2.809128 5.800368 2.877275 2.392822 2.688779 22 C 1.770325 6.631961 4.189150 2.863390 2.976875 23 C 1.686710 8.355080 6.609417 4.428838 4.357953 24 C 2.559288 8.494361 6.074198 4.894456 4.864182 25 C 3.990160 9.714663 7.077525 6.353435 6.299853 26 C 4.678320 10.780800 8.432082 7.298178 7.209885 27 C 6.056614 11.954261 9.446302 8.638190 8.542789 28 C 6.761471 12.167587 9.300128 9.129926 9.053251 29 C 6.313117 11.240658 8.095695 8.401743 8.354758 30 C 5.005045 9.988016 6.893923 7.018712 6.987727 31 C 8.185463 13.474475 10.544042 10.554461 10.470598 32 H 8.299339 5.783231 5.418800 5.614543 6.129810 33 H 4.998359 5.999741 5.571270 2.733756 3.436547 34 H 4.727746 2.553130 4.533223 2.445681 1.975040 35 H 8.022198 2.593385 4.539904 6.106566 5.794901 36 H 3.757854 6.092564 2.208852 3.374674 3.653034 37 H 2.419918 9.119152 7.677189 5.200576 5.084311 38 H 4.389065 10.812165 8.817691 7.140877 7.037288 39 H 6.743096 12.805240 10.473008 9.421047 9.308699 40 H 7.148503 11.603041 8.227704 9.034591 9.001427 41 H 4.958648 9.327630 5.952215 6.590139 6.592764 42 H 4.932654 6.229568 2.322680 3.301711 4.062093 43 H 3.922633 6.719990 3.883140 2.526595 3.471121 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035556 0.000000 10 N 15.565083 14.363226 13.535505 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523679 12 C 1.319322 2.206055 1.346414 6.798544 14.321028 13 C 3.592228 2.428781 1.439948 4.680919 12.118237 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483513 3.303911 2.948106 4.632345 12.042533 16 C 4.463552 3.851726 3.561364 5.553265 12.878054 17 C 5.171870 4.474299 4.550287 6.586831 13.652174 18 C 5.876940 4.697269 5.042647 6.827017 13.624244 19 C 5.854343 4.226522 4.602387 6.121889 12.871620 20 C 5.189085 3.492230 3.579965 5.031793 12.097828 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853710 1.340050 8.896628 23 C 8.464716 7.974436 6.819450 2.304577 7.768996 24 C 8.872238 8.023582 7.007093 1.339336 6.856053 25 C 10.294595 9.331486 8.370367 2.436388 5.385379 26 C 11.290514 10.497981 9.456725 3.715767 4.829082 27 C 12.609341 11.719690 10.723720 4.856651 3.506385 28 C 13.016550 11.902440 11.022965 5.057337 2.591653 29 C 12.170095 10.893293 10.112863 4.213148 3.509165 30 C 10.800820 9.571881 8.762042 2.828602 4.830296 31 C 14.420519 13.253691 12.404934 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437669 33 H 2.150118 3.232440 2.133300 6.588496 14.014626 34 H 4.277657 4.211286 3.686127 5.762592 13.109350 35 H 6.717981 5.603387 6.057393 7.740369 14.272589 36 H 6.272696 4.752950 4.177879 2.555495 9.723018 37 H 9.182675 8.872572 7.665650 3.341612 7.708178 38 H 11.137359 10.558539 9.431932 4.075384 5.628036 39 H 13.407449 12.625575 11.581742 5.820454 3.487425 40 H 12.668293 11.238209 10.563707 4.851491 3.491761 41 H 10.205704 8.824075 8.119693 2.464676 5.649777 42 H 4.203875 2.493749 2.050607 4.786084 11.992091 43 H 3.978746 3.228537 2.077084 4.578331 11.842987 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176081 3.769661 2.560710 1.565043 0.000000 16 C 4.338634 3.967132 3.593591 2.566605 1.398186 17 C 4.837187 4.968776 4.736349 3.837539 2.399219 18 C 5.236757 5.727884 5.118608 4.366369 2.801340 19 C 5.064027 5.561368 4.439495 3.856488 2.418343 20 C 4.525812 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642286 2.497382 1.476007 2.421493 22 C 6.832574 5.523020 3.577743 2.567447 3.604789 23 C 8.823940 7.182672 5.640572 4.728963 5.828504 24 C 9.024816 7.610194 5.689062 4.789557 5.745709 25 C 10.388018 9.035300 7.007987 6.158270 7.019667 26 C 11.497072 10.004219 8.128211 7.292210 8.227048 27 C 12.762689 11.326797 9.363291 8.551487 9.422383 28 C 13.026415 11.765660 9.620942 8.834876 9.575742 29 C 12.065287 10.961034 8.701240 7.931402 8.566799 30 C 10.722105 9.590838 7.360330 6.558346 7.236952 31 C 14.399848 13.173555 10.993119 10.229283 10.929349 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368735 4.164167 34 H 4.483178 3.737019 3.829958 2.795547 2.180507 35 H 6.035783 6.692353 6.195195 5.450042 3.885440 36 H 5.947797 5.249885 2.898851 2.193791 2.665979 37 H 9.650103 7.900619 6.552531 5.674571 6.790124 38 H 11.470726 9.839965 8.172721 7.338905 8.365182 39 H 13.631174 12.112337 10.244854 9.439312 10.353791 40 H 12.455316 11.501163 9.152755 8.425723 8.940020 41 H 10.015928 9.046866 6.723173 5.946537 6.502533 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788379 2.386581 1.380294 0.000000 20 C 2.397980 2.731001 2.379392 1.367006 0.000000 21 C 3.538722 4.670935 4.970325 4.256545 2.987646 22 C 4.474614 5.641413 6.060484 5.461998 4.277778 23 C 6.407842 7.592243 8.189975 7.757735 6.643647 24 C 6.517453 7.594267 7.959642 7.360586 6.286510 25 C 7.820755 8.806660 9.050992 8.393164 7.398443 26 C 8.937023 9.957494 10.295979 9.709490 8.708138 27 C 10.161800 11.118385 11.365184 10.735905 9.791795 28 C 10.402937 11.258877 11.334092 10.610885 9.747310 29 C 9.468052 10.261414 10.221451 9.425531 8.602026 30 C 8.144005 8.995797 9.024495 8.245394 7.352387 31 C 11.762100 12.569372 12.582921 11.841159 11.030528 32 H 4.994008 5.232327 5.484350 5.383689 5.082662 33 H 4.294109 5.439476 6.345970 6.230630 5.234484 34 H 1.083613 2.128457 3.397949 3.870417 3.399609 35 H 3.397208 2.141838 1.089605 2.175025 3.383751 36 H 3.941723 4.854257 4.841900 3.891403 2.682005 37 H 7.263300 8.452332 9.129273 8.769122 7.671551 38 H 8.978519 10.067050 10.544698 10.047075 9.003617 39 H 11.040983 12.020750 12.328375 11.742657 10.788403 40 H 9.887685 10.583960 10.403018 9.542588 8.809218 41 H 7.483458 8.268552 8.183023 7.328572 6.472437 42 H 4.064223 5.020079 5.104665 4.179107 2.923251 43 H 4.457164 5.692981 6.160358 5.490162 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529464 2.223630 1.401453 0.000000 25 C 4.806475 3.604288 2.552820 1.470927 0.000000 26 C 6.024909 4.729670 3.019248 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415375 6.329865 5.216439 4.264430 2.793727 29 C 6.470382 5.546246 4.968858 3.756113 2.421038 30 C 5.104665 4.162191 3.793528 2.477667 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223441 32 H 6.596907 7.811436 9.860512 10.016242 11.359711 33 H 4.653270 5.286629 6.634094 7.234625 8.680106 34 H 3.870443 4.582412 6.217915 6.558604 7.926458 35 H 6.000597 7.046088 9.119487 8.855503 9.882807 36 H 1.085226 2.090594 4.460836 3.870371 4.926528 37 H 4.839508 3.488186 1.081611 2.236977 2.941650 38 H 6.209237 4.845877 2.713860 2.746347 2.166696 39 H 8.158389 6.875999 5.058447 4.652970 3.404579 40 H 6.950936 6.187926 5.914541 4.624443 3.405366 41 H 4.472438 3.771623 4.066815 2.666870 2.148453 42 H 2.698383 3.901789 6.112931 5.920519 7.114301 43 H 2.777342 3.505480 5.240671 5.412088 6.726031 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716361 32 H 12.500433 13.749553 13.964540 12.959593 11.630837 33 H 9.535368 10.886266 11.441275 10.746804 9.377299 34 H 8.927047 10.207499 10.589824 9.768856 8.424969 35 H 11.122114 12.143685 12.059132 10.931324 9.791069 36 H 6.254359 7.325167 7.312270 6.219058 4.920520 37 H 2.886673 4.220067 5.268322 5.306648 4.317286 38 H 1.084647 2.129297 3.385087 3.875415 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320625 9.469742 9.576164 8.553780 7.267126 43 H 7.738725 8.987963 9.342336 8.528643 7.203487 31 32 33 34 35 31 C 0.000000 32 H 15.323930 0.000000 33 H 12.859959 4.163398 0.000000 34 H 11.975914 5.211655 3.837779 0.000000 35 H 13.263170 6.136689 7.332027 4.263155 0.000000 36 H 8.629113 6.780610 5.430798 4.509918 5.818786 37 H 6.600103 10.702230 7.246463 6.963575 10.042260 38 H 4.577257 12.504136 9.267430 8.838204 11.399758 39 H 2.671445 14.637296 11.605974 11.018078 13.107207 40 H 2.674208 13.299221 11.374057 10.289253 11.054642 41 H 4.595268 10.878909 8.945055 7.879085 8.937704 42 H 10.898844 4.583465 3.831372 4.534614 6.143608 43 H 10.716433 5.131479 2.763152 4.512174 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539340 0.000000 38 H 6.611117 2.214120 0.000000 39 H 8.327166 4.662697 2.451956 0.000000 40 H 6.541637 6.332080 4.959925 4.304430 0.000000 41 H 4.109032 4.800554 4.301304 4.958711 2.479728 42 H 2.672821 7.088580 8.495657 10.404745 8.888823 43 H 3.319244 6.071384 7.703048 9.812233 9.057392 41 42 43 41 H 0.000000 42 H 6.523284 0.000000 43 H 6.685840 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168467 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5280787836 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1527. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2540 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3183 1091. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000961 0.000000035 0.000000158 2 9 -0.000001228 -0.000001392 0.000000701 3 9 -0.000001338 -0.000000060 -0.000000578 4 8 0.000000084 -0.000000139 0.000000088 5 1 0.000000070 -0.000000353 0.000000331 6 7 -0.000000770 0.000000229 -0.000000438 7 7 -0.000001257 0.000000277 -0.000000782 8 7 -0.000000698 0.000000351 -0.000000524 9 7 0.000000439 0.000000311 0.000000022 10 7 0.000001734 0.000000461 0.000000395 11 6 -0.000001348 0.000000270 -0.000000738 12 6 -0.000000576 0.000000274 -0.000000557 13 6 -0.000000487 0.000000382 -0.000000611 14 6 -0.000000261 0.000000129 -0.000000240 15 6 -0.000000926 -0.000000236 -0.000000129 16 6 -0.000000873 -0.000000773 0.000000267 17 6 -0.000001287 -0.000000991 0.000000308 18 6 -0.000001539 -0.000000804 0.000000386 19 6 -0.000001750 -0.000001529 -0.000000163 20 6 -0.000001390 -0.000000097 -0.000000325 21 6 -0.000000147 0.000000073 -0.000000265 22 6 0.000000241 0.000000079 0.000000072 23 6 0.000001156 0.000000140 0.000000464 24 6 0.000000919 0.000000094 0.000000329 25 6 0.000001092 0.000000271 0.000000274 26 6 0.000001613 0.000000304 0.000000505 27 6 0.000001791 0.000000441 0.000000482 28 6 0.000001417 0.000000386 0.000000381 29 6 0.000000882 0.000000236 0.000000191 30 6 0.000000714 0.000000300 0.000000159 31 6 0.000001630 0.000000335 0.000000156 32 1 -0.000001667 0.000000147 -0.000000804 33 1 -0.000000077 0.000000371 -0.000000327 34 1 -0.000000499 -0.000000775 0.000000401 35 1 -0.000001949 -0.000001469 0.000000347 36 1 -0.000000474 0.000000167 -0.000000266 37 1 0.000001631 0.000000147 0.000000570 38 1 0.000001948 0.000000311 0.000000514 39 1 0.000002224 0.000000434 0.000000555 40 1 0.000000607 0.000000263 0.000000028 41 1 0.000000322 0.000000188 -0.000000036 42 1 -0.000000795 0.000000532 -0.000000719 43 1 -0.000000137 0.000000680 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002224 RMS 0.000000780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000514 RMS 0.000000068 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= -6.37D-12 DEPred=-9.18D-12 R= 6.94D-01 Trust test= 6.94D-01 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-3.63060427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 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 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58327 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A42 2.13262 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00001 -0.00001 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00001 -0.00001 -0.76747 D7 1.29821 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 0.00000 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0.00005 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000001 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=-8.997732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197578 5.351219 7.723074 2 9 0 -0.351439 7.412394 1.488944 3 9 0 2.969389 10.153667 4.811159 4 8 0 2.744496 5.923781 5.048024 5 1 0 1.798209 5.735785 4.992918 6 7 0 5.145897 6.096526 1.610933 7 7 0 4.904099 8.155168 2.515777 8 7 0 4.750340 7.200303 3.458163 9 7 0 1.890976 7.721232 8.747830 10 7 0 -0.116453 9.160989 15.935333 11 6 0 5.139600 7.442891 1.429937 12 6 0 4.892683 5.982991 2.900740 13 6 0 4.428727 7.546254 4.818433 14 6 0 2.933028 7.315286 5.139482 15 6 0 2.023391 8.094937 4.132474 16 6 0 1.200375 7.391785 3.247519 17 6 0 0.433764 8.101281 2.335449 18 6 0 0.406893 9.497975 2.325287 19 6 0 1.252957 10.178781 3.177277 20 6 0 2.057619 9.486814 4.038905 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116935 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061423 6.429076 12.131481 27 6 0 0.705802 6.899094 13.385340 28 6 0 0.549588 8.275699 13.592404 29 6 0 0.753410 9.173304 12.535712 30 6 0 1.108299 8.692876 11.286396 31 6 0 0.182262 8.764376 14.884823 32 1 0 5.319726 7.913515 0.472843 33 1 0 4.804467 5.067712 3.467805 34 1 0 1.182467 6.309114 3.206031 35 1 0 -0.322584 9.997909 1.688759 36 1 0 2.599806 8.915536 6.602659 37 1 0 1.593518 4.616947 9.948376 38 1 0 1.182689 5.360139 11.993181 39 1 0 0.549795 6.207025 14.205492 40 1 0 0.632149 10.238554 12.699465 41 1 0 1.267584 9.378796 10.462036 42 1 0 4.684204 8.594212 4.960705 43 1 0 5.018555 6.927906 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785882 4.439576 4.574098 0.966353 0.000000 6 N 6.826883 5.653945 5.607052 4.196446 4.772313 7 N 6.504101 5.406179 3.606366 4.006900 4.651472 8 N 5.303317 5.472746 3.704692 2.860170 3.635294 9 N 2.600210 7.603632 4.751535 4.200939 4.248525 10 N 9.343997 14.553726 11.586849 11.713157 11.624732 11 C 7.254940 5.491440 4.846729 4.597257 5.174354 12 C 5.560362 5.615796 4.974263 3.037934 3.743539 13 C 4.270029 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789474 2.479145 17 C 6.300824 1.344499 4.095220 4.176009 3.810436 18 C 7.038341 2.371536 3.629859 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881537 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809129 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631972 4.189152 2.863390 2.976874 23 C 1.686710 8.355103 6.609420 4.428840 4.357956 24 C 2.559289 8.494383 6.074201 4.894456 4.864184 25 C 3.990160 9.714689 7.077528 6.353436 6.299855 26 C 4.678320 10.780848 8.432083 7.298180 7.209895 27 C 6.056614 11.954308 9.446304 8.638192 8.542798 28 C 6.761471 12.167616 9.300132 9.129927 9.053252 29 C 6.313117 11.240666 8.095702 8.401744 8.354752 30 C 5.005045 9.988020 6.893930 7.018712 6.987720 31 C 8.185463 13.474504 10.544047 10.554461 10.470599 32 H 8.299339 5.783225 5.418797 5.614547 6.129818 33 H 4.998356 5.999732 5.571270 2.733757 3.436551 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106567 5.794906 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119175 7.677192 5.200578 5.084315 38 H 4.389066 10.812229 8.817689 7.140879 7.037305 39 H 6.743096 12.805301 10.473009 9.421049 9.308713 40 H 7.148502 11.603034 8.227713 9.034590 9.001416 41 H 4.958647 9.327612 5.952224 6.590138 6.592749 42 H 4.932646 6.229568 2.322683 3.301710 4.062094 43 H 3.922621 6.719988 3.883142 2.526594 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935826 6.035553 0.000000 10 N 15.565079 14.363220 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798542 14.321024 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483510 3.303909 2.948104 4.632353 12.042544 16 C 4.463548 3.851723 3.561360 5.553277 12.878072 17 C 5.171863 4.474295 4.550283 6.586846 13.652200 18 C 5.876931 4.697263 5.042642 6.827033 13.624273 19 C 5.854334 4.226515 4.602381 6.121901 12.871642 20 C 5.189081 3.492226 3.579963 5.031801 12.097841 21 C 5.767082 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841305 4.853708 1.340050 8.896628 23 C 8.464714 7.974432 6.819445 2.304577 7.768995 24 C 8.872235 8.023578 7.007088 1.339337 6.856052 25 C 10.294592 9.331481 8.370361 2.436388 5.385378 26 C 11.290503 10.497967 9.456709 3.715767 4.829081 27 C 12.609331 11.719677 10.723706 4.856651 3.506385 28 C 13.016547 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893297 10.112867 4.213149 3.509164 30 C 10.800825 9.571885 8.762047 2.828604 4.830296 31 C 14.420516 13.253686 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437665 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277653 4.211284 3.686123 5.762602 13.109367 35 H 6.717971 5.603380 6.057387 7.740387 14.272624 36 H 6.272697 4.752950 4.177879 2.555496 9.723019 37 H 9.182674 8.872569 7.665645 3.341613 7.708175 38 H 11.137341 10.558516 9.431907 4.075382 5.628036 39 H 13.407434 12.625556 11.581721 5.820453 3.487425 40 H 12.668302 11.238218 10.563718 4.851493 3.491760 41 H 10.205716 8.824088 8.119708 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992081 43 H 3.978746 3.228538 2.077084 4.578323 11.842975 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176078 3.769658 2.560710 1.565043 0.000000 16 C 4.338630 3.967127 3.593590 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837540 2.399219 18 C 5.236749 5.727876 5.118607 4.366369 2.801340 19 C 5.064019 5.561360 4.439493 3.856486 2.418341 20 C 4.525808 4.648631 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823938 7.182669 5.640564 4.728964 5.828513 24 C 9.024813 7.610191 5.689054 4.789557 5.745718 25 C 10.388014 9.035296 7.007980 6.158270 7.019677 26 C 11.497060 10.004205 8.128192 7.292210 8.227064 27 C 12.762678 11.326785 9.363274 8.551487 9.422400 28 C 13.026411 11.765656 9.620934 8.834877 9.575753 29 C 12.065290 10.961038 8.701244 7.931404 8.566804 30 C 10.722110 9.590843 7.360335 6.558349 7.236956 31 C 14.399843 13.173550 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483176 3.737013 3.829955 2.795546 2.180507 35 H 6.035773 6.692344 6.195193 5.450042 3.885440 36 H 5.947797 5.249886 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552523 5.674573 6.790133 38 H 11.470707 9.839944 8.172691 7.338902 8.365202 39 H 13.631159 12.112320 10.244830 9.439310 10.353810 40 H 12.455324 11.501173 9.152767 8.425727 8.940021 41 H 10.015940 9.046879 6.723191 5.946541 6.502530 42 H 3.741557 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970329 4.256547 2.987649 22 C 4.474623 5.641424 6.060495 5.462006 4.277783 23 C 6.407857 7.592263 8.189995 7.757749 6.643657 24 C 6.517468 7.594286 7.959662 7.360601 6.286520 25 C 7.820772 8.806682 9.051015 8.393181 7.398454 26 C 8.937052 9.957534 10.296018 9.709518 8.708155 27 C 10.161829 11.118425 11.365224 10.735934 9.791811 28 C 10.402955 11.258902 11.334119 10.610905 9.747323 29 C 9.468058 10.261422 10.221461 9.425541 8.602033 30 C 8.144008 8.995802 9.024502 8.245402 7.352393 31 C 11.762118 12.569398 12.582948 11.841181 11.030541 32 H 4.994005 5.232321 5.484341 5.383680 5.082658 33 H 4.294103 5.439468 6.345962 6.230622 5.234480 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841902 3.891404 2.682007 37 H 7.263317 8.452353 9.129293 8.769136 7.671560 38 H 8.978558 10.067102 10.544749 10.047109 9.003636 39 H 11.041019 12.020799 12.328425 11.742691 10.788422 40 H 9.887682 10.583956 10.403017 9.542590 8.809221 41 H 7.483448 8.268538 8.183012 7.328567 6.472437 42 H 4.064223 5.020079 5.104665 4.179106 2.923252 43 H 4.457162 5.692979 6.160356 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596906 7.811436 9.860511 10.016240 11.359708 33 H 4.653271 5.286628 6.634090 7.234621 8.680103 34 H 3.870445 4.582419 6.217930 6.558618 7.926473 35 H 6.000602 7.046100 9.119509 8.855527 9.882834 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698381 3.901783 6.112921 5.920509 7.114291 43 H 2.777341 3.505473 5.240657 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749544 13.964537 12.959596 11.630841 33 H 9.535354 10.886254 11.441271 10.746808 9.377305 34 H 8.927076 10.207527 10.589840 9.768859 8.424970 35 H 11.122162 12.143733 12.059165 10.931337 9.791077 36 H 6.254357 7.325166 7.312272 6.219062 4.920525 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320600 9.469720 9.576154 8.553784 7.267132 43 H 7.738694 8.987935 9.342324 8.528647 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859954 4.163398 0.000000 34 H 11.975930 5.211654 3.837772 0.000000 35 H 13.263204 6.136678 7.332019 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818789 37 H 6.600100 10.702229 7.246460 6.963591 10.042284 38 H 4.577257 12.504120 9.267407 8.838244 11.399819 39 H 2.671444 14.637282 11.605956 11.018114 13.107267 40 H 2.674208 13.299229 11.374067 10.289248 11.054640 41 H 4.595268 10.878920 8.945069 7.879073 8.937691 42 H 10.898833 4.583464 3.831372 4.534613 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214124 0.000000 39 H 8.327163 4.662698 2.451957 0.000000 40 H 6.541643 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672822 7.088571 8.495620 10.404715 8.888837 43 H 3.319246 6.071371 7.703001 9.812195 9.057408 41 42 43 41 H 0.000000 42 H 6.523305 0.000000 43 H 6.685864 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168472 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277331740 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2162 425. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000852 0.000000127 0.000000183 2 9 -0.000001267 -0.000001422 0.000000652 3 9 -0.000001203 0.000000041 -0.000000455 4 8 0.000000046 0.000000055 0.000000059 5 1 0.000000077 -0.000000376 0.000000326 6 7 -0.000000934 0.000000209 -0.000000637 7 7 -0.000001255 0.000000215 -0.000000661 8 7 -0.000000752 0.000000363 -0.000000693 9 7 0.000000386 0.000000209 0.000000016 10 7 0.000001723 0.000000445 0.000000354 11 6 -0.000001242 0.000000204 -0.000000662 12 6 -0.000000403 0.000000426 -0.000000354 13 6 -0.000000544 0.000000448 -0.000000567 14 6 -0.000000371 -0.000000017 -0.000000298 15 6 -0.000000988 -0.000000503 -0.000000150 16 6 -0.000000766 -0.000000615 0.000000310 17 6 -0.000001133 -0.000001150 0.000000494 18 6 -0.000001672 -0.000001094 0.000000191 19 6 -0.000001755 -0.000000883 -0.000000161 20 6 -0.000001356 -0.000000489 -0.000000205 21 6 -0.000000132 0.000000081 -0.000000214 22 6 0.000000326 0.000000053 0.000000185 23 6 0.000001275 0.000000142 0.000000415 24 6 0.000000894 0.000000218 0.000000226 25 6 0.000001093 0.000000285 0.000000277 26 6 0.000001627 0.000000317 0.000000396 27 6 0.000001781 0.000000382 0.000000439 28 6 0.000001421 0.000000346 0.000000313 29 6 0.000000906 0.000000293 0.000000163 30 6 0.000000765 0.000000208 0.000000080 31 6 0.000001608 0.000000420 0.000000369 32 1 -0.000001683 0.000000139 -0.000000826 33 1 -0.000000076 0.000000359 -0.000000333 34 1 -0.000000533 -0.000000709 0.000000410 35 1 -0.000002034 -0.000001414 0.000000317 36 1 -0.000000486 0.000000126 -0.000000248 37 1 0.000001642 0.000000181 0.000000522 38 1 0.000001907 0.000000332 0.000000511 39 1 0.000002195 0.000000425 0.000000570 40 1 0.000000624 0.000000267 0.000000043 41 1 0.000000337 0.000000174 -0.000000004 42 1 -0.000000768 0.000000510 -0.000000751 43 1 -0.000000130 0.000000673 -0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002195 RMS 0.000000775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000039 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= 2.96D-11 DEPred=-9.00D-12 R=-3.29D+00 Trust test=-3.29D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.93963509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 -0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92360 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58327 -0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 -0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83761 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 -0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09584 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 -0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 -0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00001 -0.00001 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00001 -0.00001 -1.95969 D48 1.19423 -0.00000 0.00000 -0.00001 -0.00001 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22540 D50 -0.90386 -0.00000 0.00000 -0.00001 -0.00001 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05928 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 -0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 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0.05684 D81 0.06756 -0.00000 0.00000 -0.00006 -0.00006 0.06750 D82 -3.07372 -0.00000 0.00000 -0.00006 -0.00006 -3.07378 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00001 -0.00001 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00001 0.00001 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00414 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 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 0.000039 0.000004 NO Predicted change in Energy=-1.113161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197601 5.351218 7.723076 2 9 0 -0.351458 7.412368 1.488977 3 9 0 2.969383 10.153668 4.811155 4 8 0 2.744522 5.923782 5.048026 5 1 0 1.798237 5.735778 4.992923 6 7 0 5.145900 6.096535 1.610923 7 7 0 4.904089 8.155178 2.515763 8 7 0 4.750346 7.200315 3.458152 9 7 0 1.890988 7.721231 8.747829 10 7 0 -0.116476 9.160995 15.935321 11 6 0 5.139589 7.442900 1.429923 12 6 0 4.892697 5.983003 2.900733 13 6 0 4.428739 7.546267 4.818423 14 6 0 2.933044 7.315288 5.139483 15 6 0 2.023392 8.094931 4.132483 16 6 0 1.200372 7.391772 3.247536 17 6 0 0.433748 8.101261 2.335473 18 6 0 0.406865 9.497955 2.325311 19 6 0 1.252933 10.178769 3.177293 20 6 0 2.057610 9.486808 4.038912 21 6 0 2.582364 7.838042 6.474529 22 6 0 2.215831 7.116935 7.596727 23 6 0 1.756148 5.499254 9.344247 24 6 0 1.640012 6.842446 9.726896 25 6 0 1.265421 7.317472 11.067664 26 6 0 1.061357 6.429073 12.131462 27 6 0 0.705730 6.899092 13.385319 28 6 0 0.549577 8.275702 13.592396 29 6 0 0.753465 9.173310 12.535720 30 6 0 1.108359 8.692881 11.286406 31 6 0 0.182245 8.764381 14.884813 32 1 0 5.319703 7.913522 0.472825 33 1 0 4.804494 5.067725 3.467801 34 1 0 1.182471 6.309102 3.206050 35 1 0 -0.322624 9.997884 1.688793 36 1 0 2.599821 8.915536 6.602661 37 1 0 1.593538 4.616946 9.948376 38 1 0 1.182570 5.360132 11.993151 39 1 0 0.549671 6.207021 14.205459 40 1 0 0.632251 10.238564 12.699483 41 1 0 1.267695 9.378804 10.462058 42 1 0 4.684209 8.594227 4.960691 43 1 0 5.018576 6.927925 5.499753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043439 0.000000 3 F 5.669079 5.438711 0.000000 4 O 2.789775 4.946495 4.242477 0.000000 5 H 2.785877 4.439570 4.574098 0.966353 0.000000 6 N 6.826886 5.653957 5.607052 4.196443 4.772307 7 N 6.504105 5.406185 3.606366 4.006896 4.651466 8 N 5.303323 5.472753 3.704691 2.860169 3.635290 9 N 2.600210 7.603611 4.751535 4.200939 4.248523 10 N 9.343999 14.553686 11.586845 11.713157 11.624728 11 C 7.254943 5.491449 4.846730 4.597253 5.174347 12 C 5.560368 5.615808 4.974264 3.037932 3.743536 13 C 4.270038 5.826957 2.988028 2.349843 3.198103 14 C 3.327672 4.911575 2.857538 1.407194 1.950415 15 C 4.522241 3.618553 2.365142 2.464171 2.521240 16 C 5.018843 2.345449 3.633507 2.789473 2.479140 17 C 6.300808 1.344499 4.095220 4.176008 3.810431 18 C 7.038326 2.371536 3.629859 5.064833 4.817266 19 C 6.697894 3.616276 2.369882 4.881536 4.830532 20 C 5.540375 4.075423 1.368354 3.766340 3.879128 21 C 2.809128 5.800366 2.877277 2.392823 2.688778 22 C 1.770325 6.631958 4.189152 2.863391 2.976873 23 C 1.686710 8.355075 6.609420 4.428840 4.357951 24 C 2.559289 8.494355 6.074201 4.894457 4.864180 25 C 3.990160 9.714656 7.077527 6.353436 6.299851 26 C 4.678321 10.780789 8.432085 7.298180 7.209882 27 C 6.056615 11.954249 9.446305 8.638192 8.542786 28 C 6.761472 12.167578 9.300129 9.129927 9.053248 29 C 6.313118 11.240654 8.095695 8.401744 8.354757 30 C 5.005045 9.988013 6.893923 7.018713 6.987726 31 C 8.185464 13.474465 10.544043 10.554462 10.470595 32 H 8.299341 5.783234 5.418798 5.614542 6.129810 33 H 4.998362 5.999745 5.571270 2.733757 3.436550 34 H 4.727743 2.553130 4.533223 2.445681 1.975040 35 H 8.022195 2.593385 4.539904 6.106566 5.794901 36 H 3.757855 6.092563 2.208854 3.374674 3.653034 37 H 2.419919 9.119146 7.677192 5.200578 5.084309 38 H 4.389067 10.812150 8.817696 7.140879 7.037283 39 H 6.743097 12.805226 10.473011 9.421049 9.308695 40 H 7.148503 11.603039 8.227703 9.034591 9.001426 41 H 4.958648 9.327631 5.952214 6.590139 6.592764 42 H 4.932656 6.229569 2.322680 3.301710 4.062094 43 H 3.922636 6.719991 3.883140 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010587 6.935830 6.035558 0.000000 10 N 15.565085 14.363227 13.535507 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011406 15.523680 12 C 1.319322 2.206055 1.346414 6.798546 14.321031 13 C 3.592228 2.428781 1.439948 4.680921 12.118239 14 C 4.339680 3.387380 2.478443 3.777676 11.369095 15 C 4.483514 3.303911 2.948107 4.632344 12.042530 16 C 4.463555 3.851727 3.561366 5.553262 12.878048 17 C 5.171874 4.474300 4.550289 6.586827 13.652166 18 C 5.876943 4.697270 5.042649 6.827013 13.624235 19 C 5.854343 4.226521 4.602387 6.121886 12.871613 20 C 5.189085 3.492229 3.579966 5.031791 12.097824 21 C 5.767081 4.600306 3.769001 2.378978 9.926757 22 C 6.742133 5.841308 4.853712 1.340050 8.896628 23 C 8.464719 7.974439 6.819453 2.304577 7.768997 24 C 8.872240 8.023584 7.007096 1.339337 6.856053 25 C 10.294597 9.331488 8.370369 2.436388 5.385379 26 C 11.290519 10.497986 9.456731 3.715768 4.829081 27 C 12.609346 11.719694 10.723725 4.856651 3.506385 28 C 13.016553 11.902441 11.022967 5.057336 2.591653 29 C 12.170095 10.893292 10.112863 4.213147 3.509165 30 C 10.800820 9.571879 8.762042 2.828601 4.830296 31 C 14.420521 13.253692 12.404936 6.455272 1.161939 32 H 2.151026 2.098744 3.121700 8.959283 16.437670 33 H 2.150118 3.232440 2.133300 6.588498 14.014630 34 H 4.277660 4.211287 3.686129 5.762589 13.109344 35 H 6.717986 5.603389 6.057396 7.740363 14.272577 36 H 6.272697 4.752950 4.177879 2.555495 9.723017 37 H 9.182678 8.872575 7.665653 3.341613 7.708180 38 H 11.137366 10.558546 9.431941 4.075385 5.628036 39 H 13.407455 12.625580 11.581749 5.820454 3.487425 40 H 12.668290 11.238205 10.563704 4.851490 3.491761 41 H 10.205701 8.824071 8.119689 2.464675 5.649777 42 H 4.203875 2.493750 2.050607 4.786086 11.992093 43 H 3.978746 3.228538 2.077084 4.578334 11.842991 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176081 3.769663 2.560711 1.565043 0.000000 16 C 4.338635 3.967136 3.593592 2.566605 1.398186 17 C 4.837189 4.968779 4.736350 3.837539 2.399219 18 C 5.236759 5.727887 5.118609 4.366369 2.801340 19 C 5.064027 5.561368 4.439495 3.856486 2.418341 20 C 4.525812 4.648636 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421492 22 C 6.832575 5.523022 3.577745 2.567447 3.604788 23 C 8.823942 7.182676 5.640575 4.728965 5.828503 24 C 9.024818 7.610197 5.689065 4.789558 5.745708 25 C 10.388019 9.035303 7.007990 6.158271 7.019665 26 C 11.497076 10.004224 8.128217 7.292212 8.227045 27 C 12.762693 11.326803 9.363297 8.551489 9.422380 28 C 13.026416 11.765663 9.620944 8.834877 9.575739 29 C 12.065286 10.961034 8.701239 7.931401 8.566797 30 C 10.722104 9.590837 7.360329 6.558346 7.236950 31 C 14.399849 13.173557 10.993121 10.229283 10.929346 32 H 1.081648 3.131129 4.451170 5.275578 4.928658 33 H 3.147490 1.080315 2.847551 3.368737 4.164169 34 H 4.483180 3.737022 3.829958 2.795546 2.180507 35 H 6.035787 6.692357 6.195196 5.450042 3.885440 36 H 5.947797 5.249886 2.898851 2.193792 2.665979 37 H 9.650105 7.900622 6.552534 5.674573 6.790123 38 H 11.470733 9.839974 8.172730 7.338908 8.365179 39 H 13.631180 12.112344 10.244861 9.439314 10.353787 40 H 12.455313 11.501161 9.152753 8.425722 8.940019 41 H 10.015924 9.046863 6.723168 5.946536 6.502532 42 H 3.741557 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768326 1.092916 2.151578 3.493202 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538720 4.670934 4.970324 4.256543 2.987646 22 C 4.474612 5.641410 6.060482 5.461995 4.277777 23 C 6.407839 7.592240 8.189972 7.757732 6.643647 24 C 6.517449 7.594262 7.959638 7.360583 6.286509 25 C 7.820751 8.806654 9.050986 8.393159 7.398441 26 C 8.937016 9.957485 10.295970 9.709483 8.708136 27 C 10.161794 11.118376 11.365174 10.735898 9.791791 28 C 10.402932 11.258870 11.334084 10.610879 9.747307 29 C 9.468049 10.261410 10.221446 9.425527 8.602024 30 C 8.144003 8.995794 9.024492 8.245392 7.352385 31 C 11.762094 12.569364 12.582912 11.841153 11.030524 32 H 4.994009 5.232329 5.484352 5.383689 5.082662 33 H 4.294113 5.439480 6.345973 6.230630 5.234485 34 H 1.083613 2.128456 3.397948 3.870415 3.399609 35 H 3.397207 2.141838 1.089605 2.175024 3.383751 36 H 3.941722 4.854257 4.841899 3.891402 2.682005 37 H 7.263298 8.452329 9.129270 8.769119 7.671550 38 H 8.978511 10.067039 10.544687 10.047068 9.003614 39 H 11.040974 12.020738 12.328363 11.742649 10.788399 40 H 9.887683 10.583958 10.403016 9.542585 8.809215 41 H 7.483458 8.268552 8.183023 7.328572 6.472436 42 H 4.064224 5.020080 5.104667 4.179107 2.923251 43 H 4.457164 5.692981 6.160358 5.490162 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604288 2.552820 1.470927 0.000000 26 C 6.024910 4.729671 3.019249 2.507520 1.400915 27 C 7.222354 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216440 4.264430 2.793727 29 C 6.470382 5.546246 4.968859 3.756113 2.421038 30 C 5.104664 4.162191 3.793529 2.477667 1.401523 31 C 8.794973 7.743756 6.620883 5.694123 4.223441 32 H 6.596906 7.811437 9.860514 10.016244 11.359713 33 H 4.653271 5.286631 6.634098 7.234628 8.680110 34 H 3.870442 4.582409 6.217912 6.558600 7.926454 35 H 6.000596 7.046084 9.119482 8.855497 9.882799 36 H 1.085226 2.090594 4.460837 3.870372 4.926528 37 H 4.839509 3.488187 1.081611 2.236977 2.941651 38 H 6.209239 4.845878 2.713860 2.746347 2.166696 39 H 8.158391 6.876000 5.058448 4.652971 3.404579 40 H 6.950935 6.187925 5.914542 4.624443 3.405366 41 H 4.472436 3.771622 4.066816 2.666869 2.148453 42 H 2.698384 3.901790 6.112934 5.920522 7.114304 43 H 2.777342 3.505482 5.240675 5.412092 6.726035 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500436 13.749557 13.964541 12.959592 11.630836 33 H 9.535374 10.886273 11.441279 10.746805 9.377300 34 H 8.927041 10.207492 10.589819 9.768853 8.424966 35 H 11.122102 12.143671 12.059122 10.931318 9.791064 36 H 6.254360 7.325168 7.312270 6.219057 4.920519 37 H 2.886674 4.220068 5.268324 5.306650 4.317288 38 H 1.084647 2.129297 3.385087 3.875415 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320631 9.469748 9.576167 8.553779 7.267125 43 H 7.738734 8.987971 9.342341 8.528643 7.203486 31 32 33 34 35 31 C 0.000000 32 H 15.323930 0.000000 33 H 12.859962 4.163398 0.000000 34 H 11.975908 5.211657 3.837784 0.000000 35 H 13.263159 6.136693 7.332031 4.263155 0.000000 36 H 8.629112 6.780610 5.430799 4.509917 5.818785 37 H 6.600105 10.702232 7.246467 6.963572 10.042255 38 H 4.577257 12.504142 9.267439 8.838196 11.399744 39 H 2.671444 14.637301 11.605982 11.018070 13.107191 40 H 2.674208 13.299217 11.374055 10.289251 11.054638 41 H 4.595268 10.878905 8.945053 7.879085 8.937704 42 H 10.898846 4.583465 3.831372 4.534615 6.143610 43 H 10.716437 5.131479 2.763151 4.512175 7.244065 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611119 2.214120 0.000000 39 H 8.327167 4.662698 2.451956 0.000000 40 H 6.541634 6.332081 4.959925 4.304430 0.000000 41 H 4.109029 4.800556 4.301304 4.958711 2.479728 42 H 2.672822 7.088583 8.495666 10.404753 8.888819 43 H 3.319244 6.071388 7.703060 9.812244 9.057389 41 42 43 41 H 0.000000 42 H 6.523278 0.000000 43 H 6.685834 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168465 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5280428914 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.11D-15 for 3217. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2893 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3217. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2164 1833. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000937 0.000000105 0.000000300 2 9 -0.000001316 -0.000001498 0.000000601 3 9 -0.000001320 -0.000000045 -0.000000534 4 8 -0.000000007 -0.000000163 0.000000090 5 1 0.000000163 -0.000000336 0.000000326 6 7 -0.000000726 0.000000209 -0.000000505 7 7 -0.000001258 0.000000265 -0.000000748 8 7 -0.000000707 0.000000386 -0.000000545 9 7 0.000000439 0.000000116 0.000000091 10 7 0.000001736 0.000000457 0.000000390 11 6 -0.000001357 0.000000273 -0.000000766 12 6 -0.000000613 0.000000268 -0.000000490 13 6 -0.000000408 0.000000405 -0.000000531 14 6 -0.000000326 0.000000005 -0.000000085 15 6 -0.000000729 -0.000000195 0.000000047 16 6 -0.000000869 -0.000000914 0.000000242 17 6 -0.000001388 -0.000001088 0.000000250 18 6 -0.000001723 -0.000000980 0.000000195 19 6 -0.000001567 -0.000000809 0.000000019 20 6 -0.000001344 -0.000000301 -0.000000320 21 6 -0.000000222 0.000000080 -0.000000007 22 6 0.000000290 0.000000151 -0.000000114 23 6 0.000001164 0.000000207 0.000000371 24 6 0.000000954 0.000000193 0.000000181 25 6 0.000001100 0.000000221 0.000000255 26 6 0.000001637 0.000000300 0.000000460 27 6 0.000001806 0.000000368 0.000000458 28 6 0.000001428 0.000000375 0.000000323 29 6 0.000000889 0.000000275 0.000000128 30 6 0.000000701 0.000000296 0.000000163 31 6 0.000001606 0.000000372 0.000000250 32 1 -0.000001670 0.000000147 -0.000000807 33 1 -0.000000077 0.000000382 -0.000000340 34 1 -0.000000509 -0.000000811 0.000000394 35 1 -0.000001999 -0.000001431 0.000000281 36 1 -0.000000469 0.000000047 -0.000000294 37 1 0.000001650 0.000000228 0.000000516 38 1 0.000001941 0.000000359 0.000000527 39 1 0.000002221 0.000000433 0.000000562 40 1 0.000000608 0.000000258 0.000000031 41 1 0.000000318 0.000000171 -0.000000003 42 1 -0.000000810 0.000000499 -0.000000733 43 1 -0.000000176 0.000000721 -0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002221 RMS 0.000000776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000038 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= -8.19D-12 DEPred=-1.11D-11 R= 7.35D-01 Trust test= 7.35D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.86207359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535182D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 -0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92360 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 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2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13474 0.00000 0.00000 -0.00001 -0.00001 3.13473 D5 -2.86810 0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00001 -0.00001 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 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0.00000 0.00000 0.00005 0.00005 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14078 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.065147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197579 5.351218 7.723074 2 9 0 -0.351439 7.412392 1.488945 3 9 0 2.969389 10.153666 4.811159 4 8 0 2.744496 5.923781 5.048024 5 1 0 1.798210 5.735785 4.992919 6 7 0 5.145897 6.096528 1.610932 7 7 0 4.904099 8.155169 2.515778 8 7 0 4.750339 7.200304 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116454 9.160989 15.935333 11 6 0 5.139600 7.442893 1.429937 12 6 0 4.892683 5.982992 2.900739 13 6 0 4.428727 7.546254 4.818433 14 6 0 2.933028 7.315286 5.139482 15 6 0 2.023390 8.094936 4.132474 16 6 0 1.200375 7.391784 3.247519 17 6 0 0.433764 8.101280 2.335449 18 6 0 0.406893 9.497974 2.325287 19 6 0 1.252957 10.178780 3.177277 20 6 0 2.057619 9.486813 4.038905 21 6 0 2.582346 7.838041 6.474528 22 6 0 2.215812 7.116935 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061421 6.429076 12.131481 27 6 0 0.705800 6.899094 13.385340 28 6 0 0.549588 8.275699 13.592404 29 6 0 0.753412 9.173304 12.535712 30 6 0 1.108301 8.692876 11.286397 31 6 0 0.182261 8.764377 14.884823 32 1 0 5.319726 7.913517 0.472843 33 1 0 4.804467 5.067713 3.467803 34 1 0 1.182467 6.309114 3.206032 35 1 0 -0.322584 9.997908 1.688759 36 1 0 2.599806 8.915536 6.602659 37 1 0 1.593518 4.616947 9.948376 38 1 0 1.182685 5.360139 11.993181 39 1 0 0.549792 6.207025 14.205492 40 1 0 0.632152 10.238554 12.699466 41 1 0 1.267587 9.378797 10.462037 42 1 0 4.684204 8.594211 4.960705 43 1 0 5.018555 6.927905 5.499764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574099 0.966353 0.000000 6 N 6.826884 5.653944 5.607050 4.196447 4.772314 7 N 6.504101 5.406180 3.606365 4.006900 4.651473 8 N 5.303317 5.472746 3.704691 2.860171 3.635294 9 N 2.600210 7.603632 4.751535 4.200939 4.248524 10 N 9.343997 14.553726 11.586849 11.713157 11.624731 11 C 7.254941 5.491440 4.846728 4.597258 5.174355 12 C 5.560363 5.615796 4.974262 3.037934 3.743540 13 C 4.270029 5.826954 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176009 3.810437 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881537 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392823 2.688776 22 C 1.770326 6.631972 4.189152 2.863390 2.976874 23 C 1.686710 8.355102 6.609420 4.428840 4.357955 24 C 2.559289 8.494383 6.074201 4.894456 4.864183 25 C 3.990160 9.714688 7.077528 6.353436 6.299854 26 C 4.678320 10.780847 8.432083 7.298180 7.209894 27 C 6.056614 11.954307 9.446304 8.638192 8.542797 28 C 6.761471 12.167615 9.300132 9.129927 9.053251 29 C 6.313117 11.240666 8.095702 8.401744 8.354752 30 C 5.005045 9.988020 6.893930 7.018712 6.987720 31 C 8.185463 13.474504 10.544047 10.554461 10.470598 32 H 8.299339 5.783226 5.418795 5.614547 6.129819 33 H 4.998357 5.999731 5.571269 2.733758 3.436551 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106567 5.794906 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119175 7.677192 5.200578 5.084314 38 H 4.389066 10.812227 8.817690 7.140878 7.037304 39 H 6.743096 12.805299 10.473009 9.421049 9.308712 40 H 7.148502 11.603035 8.227713 9.034591 9.001416 41 H 4.958648 9.327613 5.952224 6.590139 6.592749 42 H 4.932646 6.229568 2.322683 3.301710 4.062094 43 H 3.922621 6.719988 3.883142 2.526594 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935826 6.035553 0.000000 10 N 15.565080 14.363220 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798543 14.321024 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483510 3.303909 2.948104 4.632353 12.042544 16 C 4.463547 3.851724 3.561360 5.553277 12.878072 17 C 5.171862 4.474295 4.550282 6.586846 13.652200 18 C 5.876929 4.697262 5.042641 6.827033 13.624273 19 C 5.854332 4.226513 4.602380 6.121901 12.871642 20 C 5.189079 3.492225 3.579962 5.031801 12.097841 21 C 5.767082 4.600305 3.769000 2.378978 9.926759 22 C 6.742133 5.841305 4.853708 1.340050 8.896628 23 C 8.464715 7.974432 6.819445 2.304578 7.768995 24 C 8.872236 8.023578 7.007088 1.339337 6.856052 25 C 10.294593 9.331481 8.370362 2.436389 5.385378 26 C 11.290504 10.497967 9.456710 3.715767 4.829081 27 C 12.609332 11.719677 10.723706 4.856651 3.506385 28 C 13.016548 11.902434 11.022960 5.057337 2.591653 29 C 12.170099 10.893296 10.112867 4.213149 3.509164 30 C 10.800826 9.571885 8.762047 2.828604 4.830296 31 C 14.420516 13.253685 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959280 16.437665 33 H 2.150118 3.232440 2.133300 6.588495 14.014623 34 H 4.277654 4.211285 3.686123 5.762602 13.109366 35 H 6.717969 5.603379 6.057386 7.740387 14.272624 36 H 6.272697 4.752949 4.177879 2.555496 9.723020 37 H 9.182676 8.872569 7.665646 3.341613 7.708175 38 H 11.137343 10.558517 9.431908 4.075382 5.628036 39 H 13.407436 12.625556 11.581722 5.820453 3.487425 40 H 12.668302 11.238217 10.563717 4.851493 3.491760 41 H 10.205716 8.824087 8.119707 2.464679 5.649777 42 H 4.203875 2.493749 2.050606 4.786076 11.992081 43 H 3.978746 3.228537 2.077084 4.578323 11.842975 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176078 3.769657 2.560710 1.565043 0.000000 16 C 4.338630 3.967126 3.593590 2.566605 1.398186 17 C 4.837181 4.968768 4.736348 3.837540 2.399219 18 C 5.236747 5.727875 5.118607 4.366369 2.801340 19 C 5.064016 5.561358 4.439493 3.856486 2.418341 20 C 4.525806 4.648630 3.161579 2.587110 1.395438 21 C 5.669531 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523020 3.577739 2.567447 3.604795 23 C 8.823938 7.182670 5.640564 4.728964 5.828513 24 C 9.024813 7.610191 5.689055 4.789557 5.745718 25 C 10.388014 9.035297 7.007980 6.158271 7.019677 26 C 11.497061 10.004207 8.128192 7.292210 8.227064 27 C 12.762678 11.326786 9.363274 8.551487 9.422399 28 C 13.026411 11.765657 9.620935 8.834878 9.575752 29 C 12.065290 10.961039 8.701244 7.931405 8.566804 30 C 10.722110 9.590843 7.360335 6.558349 7.236956 31 C 14.399843 13.173551 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928655 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483177 3.737013 3.829955 2.795546 2.180507 35 H 6.035771 6.692343 6.195193 5.450042 3.885440 36 H 5.947796 5.249886 2.898853 2.193792 2.665981 37 H 9.650102 7.900617 6.552524 5.674573 6.790133 38 H 11.470708 9.839945 8.172692 7.338902 8.365202 39 H 13.631159 12.112321 10.244830 9.439310 10.353810 40 H 12.455324 11.501173 9.152767 8.425727 8.940021 41 H 10.015939 9.046879 6.723190 5.946541 6.502530 42 H 3.741556 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670940 4.970330 4.256547 2.987649 22 C 4.474623 5.641424 6.060495 5.462006 4.277783 23 C 6.407857 7.592262 8.189995 7.757748 6.643656 24 C 6.517467 7.594286 7.959662 7.360601 6.286519 25 C 7.820771 8.806682 9.051015 8.393181 7.398454 26 C 8.937051 9.957533 10.296018 9.709518 8.708154 27 C 10.161828 11.118424 11.365224 10.735934 9.791811 28 C 10.402955 11.258902 11.334119 10.610905 9.747323 29 C 9.468058 10.261422 10.221462 9.425542 8.602034 30 C 8.144008 8.995802 9.024503 8.245402 7.352393 31 C 11.762117 12.569397 12.582948 11.841181 11.030541 32 H 4.994006 5.232321 5.484339 5.383678 5.082657 33 H 4.294102 5.439467 6.345961 6.230621 5.234480 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263316 8.452353 9.129293 8.769136 7.671560 38 H 8.978557 10.067101 10.544748 10.047109 9.003635 39 H 11.041018 12.020798 12.328424 11.742691 10.788421 40 H 9.887683 10.583957 10.403019 9.542591 8.809222 41 H 7.483448 8.268539 8.183013 7.328568 6.472437 42 H 4.064223 5.020079 5.104666 4.179106 2.923252 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403768 3.776262 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596906 7.811436 9.860511 10.016240 11.359708 33 H 4.653272 5.286629 6.634092 7.234623 8.680104 34 H 3.870445 4.582419 6.217930 6.558617 7.926473 35 H 6.000602 7.046100 9.119509 8.855527 9.882835 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472443 3.771625 4.066814 2.666870 2.148453 42 H 2.698381 3.901782 6.112921 5.920508 7.114291 43 H 2.777341 3.505473 5.240657 5.412075 6.726019 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500423 13.749544 13.964537 12.959596 11.630841 33 H 9.535356 10.886256 11.441273 10.746809 9.377306 34 H 8.927075 10.207526 10.589840 9.768859 8.424970 35 H 11.122162 12.143733 12.059165 10.931338 9.791078 36 H 6.254357 7.325166 7.312272 6.219062 4.920525 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320600 9.469720 9.576154 8.553783 7.267131 43 H 7.738695 8.987936 9.342325 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323925 0.000000 33 H 12.859956 4.163398 0.000000 34 H 11.975929 5.211655 3.837771 0.000000 35 H 13.263204 6.136676 7.332017 4.263156 0.000000 36 H 8.629114 6.780609 5.430801 4.509918 5.818790 37 H 6.600100 10.702230 7.246462 6.963590 10.042284 38 H 4.577257 12.504120 9.267410 8.838242 11.399818 39 H 2.671444 14.637282 11.605958 11.018113 13.107267 40 H 2.674208 13.299228 11.374068 10.289248 11.054642 41 H 4.595268 10.878919 8.945070 7.879074 8.937693 42 H 10.898833 4.583464 3.831372 4.534613 6.143609 43 H 10.716422 5.131479 2.763153 4.512170 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214123 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332076 4.959925 4.304430 0.000000 41 H 4.109040 4.800551 4.301304 4.958711 2.479728 42 H 2.672822 7.088570 8.495620 10.404715 8.888836 43 H 3.319247 6.071371 7.703002 9.812197 9.057408 41 42 43 41 H 0.000000 42 H 6.523304 0.000000 43 H 6.685864 1.782961 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277592390 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1848. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2357 1503. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 2448 2223. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000813 0.000000173 0.000000269 2 9 -0.000001269 -0.000001447 0.000000637 3 9 -0.000001313 -0.000000047 -0.000000537 4 8 0.000000094 0.000000027 0.000000036 5 1 0.000000037 -0.000000364 0.000000318 6 7 -0.000000954 0.000000255 -0.000000592 7 7 -0.000001241 0.000000302 -0.000000750 8 7 -0.000000743 0.000000329 -0.000000651 9 7 0.000000383 0.000000199 -0.000000003 10 7 0.000001732 0.000000437 0.000000330 11 6 -0.000001241 0.000000172 -0.000000649 12 6 -0.000000384 0.000000347 -0.000000426 13 6 -0.000000582 0.000000456 -0.000000544 14 6 -0.000000381 -0.000000019 -0.000000111 15 6 -0.000000831 -0.000000476 -0.000000010 16 6 -0.000000819 -0.000000738 0.000000269 17 6 -0.000001229 -0.000001042 0.000000393 18 6 -0.000001671 -0.000001129 0.000000212 19 6 -0.000001788 -0.000000795 -0.000000174 20 6 -0.000001219 -0.000000347 -0.000000157 21 6 -0.000000160 0.000000072 -0.000000206 22 6 0.000000367 0.000000027 0.000000108 23 6 0.000001306 0.000000153 0.000000328 24 6 0.000000878 0.000000183 0.000000288 25 6 0.000001105 0.000000288 0.000000240 26 6 0.000001625 0.000000332 0.000000394 27 6 0.000001784 0.000000417 0.000000449 28 6 0.000001431 0.000000328 0.000000290 29 6 0.000000895 0.000000272 0.000000187 30 6 0.000000766 0.000000187 0.000000085 31 6 0.000001596 0.000000429 0.000000400 32 1 -0.000001681 0.000000142 -0.000000817 33 1 -0.000000080 0.000000351 -0.000000318 34 1 -0.000000534 -0.000000760 0.000000405 35 1 -0.000002021 -0.000001419 0.000000318 36 1 -0.000000487 0.000000107 -0.000000269 37 1 0.000001643 0.000000192 0.000000520 38 1 0.000001913 0.000000327 0.000000516 39 1 0.000002203 0.000000428 0.000000572 40 1 0.000000614 0.000000271 0.000000043 41 1 0.000000329 0.000000182 -0.000000016 42 1 -0.000000759 0.000000535 -0.000000763 43 1 -0.000000127 0.000000664 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002203 RMS 0.000000774 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 0.000000023 Search for a local minimum. Step number 193 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -5.05D-11 DEPred=-1.07D-11 R= 4.74D+00 Trust test= 4.74D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-7.28850179D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 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2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 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0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00001 -0.00001 0.09491 D46 -3.03436 0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00001 -0.00001 -1.95969 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22540 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 -0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00000 -0.00000 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00003 -0.00003 -3.08505 D80 0.05689 -0.00000 0.00000 -0.00003 -0.00003 0.05686 D81 0.06755 -0.00000 0.00000 -0.00003 -0.00003 0.06752 D82 -3.07372 -0.00000 0.00000 -0.00003 -0.00003 -3.07375 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.324415D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197592 5.351219 7.723075 2 9 0 -0.351450 7.412380 1.488964 3 9 0 2.969387 10.153668 4.811157 4 8 0 2.744511 5.923782 5.048025 5 1 0 1.798225 5.735782 4.992921 6 7 0 5.145898 6.096530 1.610927 7 7 0 4.904093 8.155173 2.515768 8 7 0 4.750343 7.200310 3.458157 9 7 0 1.890984 7.721231 8.747829 10 7 0 -0.116468 9.160992 15.935325 11 6 0 5.139593 7.442895 1.429929 12 6 0 4.892691 5.982997 2.900736 13 6 0 4.428734 7.546262 4.818427 14 6 0 2.933037 7.315287 5.139483 15 6 0 2.023392 8.094934 4.132479 16 6 0 1.200373 7.391778 3.247529 17 6 0 0.433754 8.101271 2.335463 18 6 0 0.406877 9.497965 2.325302 19 6 0 1.252944 10.178774 3.177287 20 6 0 2.057615 9.486811 4.038909 21 6 0 2.582357 7.838042 6.474529 22 6 0 2.215824 7.116935 7.596726 23 6 0 1.756142 5.499255 9.344247 24 6 0 1.640009 6.842446 9.726896 25 6 0 1.265421 7.317472 11.067665 26 6 0 1.061387 6.429074 12.131471 27 6 0 0.705762 6.899093 13.385328 28 6 0 0.549581 8.275700 13.592399 29 6 0 0.753439 9.173307 12.535716 30 6 0 1.108332 8.692879 11.286401 31 6 0 0.182250 8.764379 14.884817 32 1 0 5.319712 7.913516 0.472832 33 1 0 4.804483 5.067719 3.467803 34 1 0 1.182469 6.309108 3.206042 35 1 0 -0.322607 9.997896 1.688779 36 1 0 2.599815 8.915536 6.602660 37 1 0 1.593530 4.616946 9.948376 38 1 0 1.182624 5.360135 11.993165 39 1 0 0.549726 6.207023 14.205474 40 1 0 0.632203 10.238559 12.699474 41 1 0 1.267644 9.378800 10.462047 42 1 0 4.684207 8.594221 4.960696 43 1 0 5.018567 6.927917 5.499758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043447 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785879 4.439573 4.574098 0.966353 0.000000 6 N 6.826884 5.653952 5.607053 4.196444 4.772309 7 N 6.504103 5.406182 3.606367 4.006897 4.651468 8 N 5.303320 5.472750 3.704692 2.860169 3.635291 9 N 2.600210 7.603620 4.751535 4.200939 4.248523 10 N 9.343998 14.553701 11.586847 11.713157 11.624729 11 C 7.254941 5.491445 4.846730 4.597254 5.174349 12 C 5.560364 5.615804 4.974264 3.037932 3.743537 13 C 4.270034 5.826956 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522245 3.618553 2.365142 2.464171 2.521242 16 C 5.018848 2.345450 3.633507 2.789473 2.479142 17 C 6.300815 1.344499 4.095220 4.176008 3.810433 18 C 7.038332 2.371536 3.629859 5.064834 4.817267 19 C 6.697898 3.616276 2.369882 4.881536 4.830532 20 C 5.540378 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800368 2.877277 2.392823 2.688777 22 C 1.770325 6.631964 4.189152 2.863390 2.976873 23 C 1.686710 8.355087 6.609420 4.428840 4.357953 24 C 2.559289 8.494367 6.074201 4.894457 4.864181 25 C 3.990160 9.714669 7.077527 6.353436 6.299852 26 C 4.678321 10.780814 8.432084 7.298180 7.209887 27 C 6.056615 11.954274 9.446304 8.638192 8.542790 28 C 6.761472 12.167593 9.300131 9.129927 9.053249 29 C 6.313117 11.240657 8.095698 8.401744 8.354754 30 C 5.005045 9.988014 6.893926 7.018712 6.987723 31 C 8.185464 13.474480 10.544044 10.554461 10.470596 32 H 8.299339 5.783230 5.418798 5.614543 6.129813 33 H 4.998358 5.999741 5.571271 2.733757 3.436550 34 H 4.727749 2.553131 4.533223 2.445680 1.975043 35 H 8.022202 2.593386 4.539904 6.106566 5.794903 36 H 3.757855 6.092564 2.208854 3.374674 3.653032 37 H 2.419919 9.119159 7.677192 5.200578 5.084311 38 H 4.389067 10.812185 8.817693 7.140879 7.037293 39 H 6.743097 12.805258 10.473010 9.421049 9.308703 40 H 7.148502 11.603034 8.227708 9.034590 9.001421 41 H 4.958647 9.327621 5.952219 6.590139 6.592757 42 H 4.932652 6.229568 2.322681 3.301710 4.062094 43 H 3.922629 6.719990 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010586 6.935829 6.035556 0.000000 10 N 15.565083 14.363225 13.535504 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523678 12 C 1.319322 2.206055 1.346414 6.798544 14.321028 13 C 3.592228 2.428781 1.439948 4.680918 12.118236 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483513 3.303910 2.948106 4.632347 12.042535 16 C 4.463552 3.851725 3.561363 5.553268 12.878057 17 C 5.171869 4.474298 4.550287 6.586834 13.652179 18 C 5.876939 4.697267 5.042646 6.827021 13.624250 19 C 5.854340 4.226519 4.602384 6.121892 12.871624 20 C 5.189084 3.492228 3.579965 5.031795 12.097830 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853710 1.340050 8.896628 23 C 8.464716 7.974436 6.819449 2.304578 7.768996 24 C 8.872237 8.023582 7.007092 1.339337 6.856053 25 C 10.294595 9.331485 8.370366 2.436388 5.385378 26 C 11.290511 10.497978 9.456721 3.715768 4.829081 27 C 12.609339 11.719687 10.723717 4.856651 3.506385 28 C 13.016550 11.902439 11.022964 5.057337 2.591653 29 C 12.170097 10.893295 10.112865 4.213148 3.509165 30 C 10.800822 9.571883 8.762045 2.828602 4.830296 31 C 14.420519 13.253690 12.404933 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437669 33 H 2.150118 3.232440 2.133300 6.588496 14.014626 34 H 4.277657 4.211285 3.686126 5.762594 13.109353 35 H 6.717980 5.603385 6.057393 7.740373 14.272595 36 H 6.272697 4.752950 4.177879 2.555495 9.723018 37 H 9.182675 8.872572 7.665649 3.341613 7.708178 38 H 11.137355 10.558533 9.431926 4.075384 5.628036 39 H 13.407446 12.625570 11.581737 5.820454 3.487425 40 H 12.668296 11.238212 10.563711 4.851491 3.491760 41 H 10.205708 8.824079 8.119698 2.464676 5.649777 42 H 4.203875 2.493749 2.050607 4.786083 11.992089 43 H 3.978746 3.228538 2.077084 4.578329 11.842985 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318097 3.259943 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338633 3.967132 3.593591 2.566605 1.398186 17 C 4.837186 4.968776 4.736349 3.837539 2.399219 18 C 5.236755 5.727883 5.118608 4.366369 2.801340 19 C 5.064024 5.561365 4.439494 3.856486 2.418341 20 C 4.525811 4.648635 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523020 3.577742 2.567447 3.604791 23 C 8.823940 7.182672 5.640570 4.728964 5.828507 24 C 9.024816 7.610194 5.689061 4.789558 5.745712 25 C 10.388017 9.035299 7.007986 6.158270 7.019670 26 C 11.497069 10.004216 8.128206 7.292211 8.227053 27 C 12.762686 11.326795 9.363287 8.551488 9.422388 28 C 13.026414 11.765660 9.620940 8.834877 9.575744 29 C 12.065288 10.961036 8.701242 7.931403 8.566799 30 C 10.722107 9.590840 7.360332 6.558347 7.236952 31 C 14.399847 13.173554 10.993118 10.229283 10.929352 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164168 34 H 4.483178 3.737019 3.829957 2.795546 2.180507 35 H 6.035782 6.692352 6.195195 5.450042 3.885440 36 H 5.947798 5.249886 2.898852 2.193792 2.665980 37 H 9.650103 7.900619 6.552529 5.674573 6.790127 38 H 11.470721 9.839960 8.172713 7.338905 8.365189 39 H 13.631170 12.112333 10.244848 9.439312 10.353797 40 H 12.455319 11.501166 9.152760 8.425724 8.940019 41 H 10.015932 9.046871 6.723179 5.946538 6.502530 42 H 3.741557 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768326 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538722 4.670936 4.970326 4.256545 2.987647 22 C 4.474616 5.641416 6.060487 5.462000 4.277780 23 C 6.407846 7.592249 8.189982 7.757739 6.643651 24 C 6.517457 7.594272 7.959648 7.360590 6.286513 25 C 7.820759 8.806665 9.050998 8.393168 7.398446 26 C 8.937031 9.957506 10.295991 9.709498 8.708144 27 C 10.161808 11.118396 11.365195 10.735913 9.791799 28 C 10.402941 11.258883 11.334098 10.610889 9.747313 29 C 9.468052 10.261414 10.221451 9.425532 8.602027 30 C 8.144004 8.995796 9.024495 8.245395 7.352388 31 C 11.762103 12.569377 12.582926 11.841164 11.030531 32 H 4.994007 5.232325 5.484348 5.383686 5.082661 33 H 4.294110 5.439476 6.345969 6.230627 5.234484 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941723 4.854258 4.841900 3.891403 2.682006 37 H 7.263306 8.452339 9.129280 8.769126 7.671554 38 H 8.978532 10.067067 10.544714 10.047086 9.003624 39 H 11.040993 12.020764 12.328390 11.742667 10.788409 40 H 9.887681 10.583955 10.403014 9.542586 8.809217 41 H 7.483452 8.268544 8.183016 7.328568 6.472435 42 H 4.064223 5.020079 5.104666 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729671 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470383 5.546247 4.968858 3.756113 2.421038 30 C 5.104666 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620883 5.694123 4.223440 32 H 6.596906 7.811436 9.860512 10.016242 11.359711 33 H 4.653271 5.286629 6.634093 7.234625 8.680106 34 H 3.870443 4.582413 6.217920 6.558607 7.926461 35 H 6.000598 7.046091 9.119493 8.855509 9.882813 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941650 38 H 6.209236 4.845877 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652971 3.404579 40 H 6.950937 6.187926 5.914541 4.624443 3.405366 41 H 4.472439 3.771623 4.066815 2.666870 2.148453 42 H 2.698383 3.901787 6.112929 5.920517 7.114299 43 H 2.777342 3.505478 5.240667 5.412085 6.726028 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500430 13.749551 13.964540 12.959594 11.630839 33 H 9.535365 10.886264 11.441275 10.746806 9.377302 34 H 8.927056 10.207507 10.589827 9.768854 8.424967 35 H 11.122128 12.143697 12.059139 10.931324 9.791067 36 H 6.254358 7.325167 7.312271 6.219059 4.920521 37 H 2.886674 4.220067 5.268322 5.306648 4.317286 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320619 9.469737 9.576162 8.553783 7.267129 43 H 7.738717 8.987956 9.342334 8.528646 7.203491 31 32 33 34 35 31 C 0.000000 32 H 15.323929 0.000000 33 H 12.859958 4.163398 0.000000 34 H 11.975916 5.211655 3.837779 0.000000 35 H 13.263177 6.136687 7.332027 4.263156 0.000000 36 H 8.629113 6.780610 5.430800 4.509917 5.818787 37 H 6.600103 10.702230 7.246463 6.963580 10.042267 38 H 4.577257 12.504132 9.267424 8.838217 11.399776 39 H 2.671444 14.637293 11.605969 11.018089 13.107224 40 H 2.674208 13.299223 11.374060 10.289248 11.054636 41 H 4.595268 10.878912 8.945060 7.879078 8.937696 42 H 10.898842 4.583465 3.831372 4.534614 6.143609 43 H 10.716431 5.131479 2.763152 4.512173 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611115 2.214122 0.000000 39 H 8.327165 4.662698 2.451956 0.000000 40 H 6.541638 6.332079 4.959925 4.304430 0.000000 41 H 4.109034 4.800553 4.301304 4.958711 2.479728 42 H 2.672822 7.088578 8.495647 10.404737 8.888829 43 H 3.319245 6.071381 7.703034 9.812223 9.057398 41 42 43 41 H 0.000000 42 H 6.523292 0.000000 43 H 6.685849 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168468 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5279267317 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000026 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2798 1239. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1711 222. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000912 0.000000092 0.000000299 2 9 -0.000001272 -0.000001448 0.000000646 3 9 -0.000001282 -0.000000009 -0.000000509 4 8 0.000000035 -0.000000111 0.000000087 5 1 0.000000124 -0.000000339 0.000000328 6 7 -0.000000782 0.000000259 -0.000000508 7 7 -0.000001245 0.000000292 -0.000000764 8 7 -0.000000727 0.000000355 -0.000000505 9 7 0.000000429 0.000000123 0.000000102 10 7 0.000001737 0.000000453 0.000000379 11 6 -0.000001330 0.000000190 -0.000000756 12 6 -0.000000550 0.000000291 -0.000000531 13 6 -0.000000454 0.000000408 -0.000000534 14 6 -0.000000346 -0.000000003 -0.000000160 15 6 -0.000000809 -0.000000352 -0.000000022 16 6 -0.000000870 -0.000000776 0.000000229 17 6 -0.000001309 -0.000001132 0.000000336 18 6 -0.000001725 -0.000001125 0.000000170 19 6 -0.000001646 -0.000000696 -0.000000057 20 6 -0.000001313 -0.000000394 -0.000000250 21 6 -0.000000202 0.000000085 -0.000000077 22 6 0.000000281 0.000000122 -0.000000017 23 6 0.000001188 0.000000209 0.000000371 24 6 0.000000932 0.000000190 0.000000192 25 6 0.000001103 0.000000224 0.000000256 26 6 0.000001640 0.000000321 0.000000428 27 6 0.000001808 0.000000354 0.000000435 28 6 0.000001428 0.000000368 0.000000315 29 6 0.000000893 0.000000284 0.000000125 30 6 0.000000715 0.000000262 0.000000143 31 6 0.000001597 0.000000392 0.000000301 32 1 -0.000001674 0.000000149 -0.000000806 33 1 -0.000000079 0.000000380 -0.000000330 34 1 -0.000000511 -0.000000772 0.000000400 35 1 -0.000002010 -0.000001410 0.000000291 36 1 -0.000000472 0.000000086 -0.000000282 37 1 0.000001654 0.000000232 0.000000508 38 1 0.000001931 0.000000358 0.000000525 39 1 0.000002214 0.000000431 0.000000569 40 1 0.000000611 0.000000261 0.000000037 41 1 0.000000323 0.000000173 -0.000000002 42 1 -0.000000796 0.000000520 -0.000000735 43 1 -0.000000153 0.000000702 -0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002214 RMS 0.000000774 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 0.000000018 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= 3.96D-11 DEPred=-3.32D-12 R=-1.19D+01 Trust test=-1.19D+01 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-5.31541899D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 -0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 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0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.308486D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197578 5.351219 7.723074 2 9 0 -0.351438 7.412393 1.488944 3 9 0 2.969389 10.153667 4.811159 4 8 0 2.744496 5.923782 5.048024 5 1 0 1.798209 5.735786 4.992919 6 7 0 5.145897 6.096526 1.610933 7 7 0 4.904099 8.155168 2.515777 8 7 0 4.750339 7.200303 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116453 9.160988 15.935333 11 6 0 5.139600 7.442891 1.429937 12 6 0 4.892683 5.982991 2.900740 13 6 0 4.428727 7.546255 4.818433 14 6 0 2.933028 7.315287 5.139482 15 6 0 2.023390 8.094937 4.132474 16 6 0 1.200375 7.391785 3.247519 17 6 0 0.433764 8.101280 2.335448 18 6 0 0.406893 9.497975 2.325286 19 6 0 1.252957 10.178781 3.177277 20 6 0 2.057619 9.486814 4.038905 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061423 6.429076 12.131481 27 6 0 0.705802 6.899093 13.385340 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753410 9.173304 12.535712 30 6 0 1.108299 8.692876 11.286397 31 6 0 0.182261 8.764376 14.884823 32 1 0 5.319726 7.913514 0.472842 33 1 0 4.804467 5.067712 3.467805 34 1 0 1.182467 6.309114 3.206032 35 1 0 -0.322584 9.997909 1.688758 36 1 0 2.599806 8.915536 6.602659 37 1 0 1.593519 4.616947 9.948376 38 1 0 1.182688 5.360139 11.993181 39 1 0 0.549794 6.207025 14.205492 40 1 0 0.632149 10.238554 12.699465 41 1 0 1.267585 9.378796 10.462036 42 1 0 4.684204 8.594212 4.960705 43 1 0 5.018555 6.927906 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826883 5.653944 5.607052 4.196446 4.772313 7 N 6.504100 5.406179 3.606367 4.006900 4.651472 8 N 5.303317 5.472745 3.704692 2.860170 3.635294 9 N 2.600210 7.603632 4.751535 4.200939 4.248524 10 N 9.343997 14.553727 11.586849 11.713157 11.624731 11 C 7.254940 5.491440 4.846730 4.597257 5.174354 12 C 5.560362 5.615796 4.974264 3.037934 3.743540 13 C 4.270029 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176009 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631973 4.189152 2.863390 2.976874 23 C 1.686710 8.355103 6.609419 4.428839 4.357956 24 C 2.559289 8.494383 6.074201 4.894456 4.864183 25 C 3.990160 9.714689 7.077528 6.353436 6.299854 26 C 4.678320 10.780848 8.432083 7.298179 7.209895 27 C 6.056614 11.954308 9.446304 8.638191 8.542797 28 C 6.761471 12.167616 9.300132 9.129927 9.053251 29 C 6.313117 11.240667 8.095702 8.401744 8.354751 30 C 5.005045 9.988020 6.893929 7.018712 6.987720 31 C 8.185463 13.474505 10.544046 10.554461 10.470598 32 H 8.299338 5.783225 5.418798 5.614546 6.129818 33 H 4.998355 5.999732 5.571270 2.733757 3.436551 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106567 5.794906 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119175 7.677192 5.200578 5.084314 38 H 4.389065 10.812228 8.817689 7.140878 7.037304 39 H 6.743096 12.805301 10.473008 9.421049 9.308712 40 H 7.148502 11.603035 8.227713 9.034590 9.001415 41 H 4.958647 9.327613 5.952224 6.590138 6.592749 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922621 6.719988 3.883142 2.526594 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935826 6.035553 0.000000 10 N 15.565079 14.363220 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798542 14.321024 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483510 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878072 17 C 5.171862 4.474295 4.550282 6.586846 13.652201 18 C 5.876931 4.697263 5.042641 6.827033 13.624273 19 C 5.854334 4.226515 4.602381 6.121901 12.871642 20 C 5.189081 3.492226 3.579963 5.031801 12.097841 21 C 5.767082 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841305 4.853708 1.340050 8.896628 23 C 8.464714 7.974432 6.819445 2.304578 7.768995 24 C 8.872235 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331481 8.370361 2.436388 5.385378 26 C 11.290503 10.497967 9.456709 3.715767 4.829081 27 C 12.609331 11.719677 10.723706 4.856651 3.506385 28 C 13.016547 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893297 10.112867 4.213149 3.509164 30 C 10.800825 9.571886 8.762047 2.828604 4.830296 31 C 14.420516 13.253686 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277652 4.211283 3.686123 5.762603 13.109367 35 H 6.717971 5.603380 6.057387 7.740387 14.272624 36 H 6.272697 4.752950 4.177879 2.555496 9.723020 37 H 9.182674 8.872568 7.665645 3.341613 7.708175 38 H 11.137341 10.558516 9.431907 4.075382 5.628036 39 H 13.407434 12.625556 11.581721 5.820453 3.487425 40 H 12.668302 11.238219 10.563718 4.851493 3.491760 41 H 10.205716 8.824089 8.119708 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992081 43 H 3.978746 3.228537 2.077084 4.578322 11.842975 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769658 2.560710 1.565043 0.000000 16 C 4.338630 3.967126 3.593590 2.566605 1.398186 17 C 4.837181 4.968768 4.736348 3.837540 2.399219 18 C 5.236748 5.727876 5.118607 4.366369 2.801340 19 C 5.064019 5.561360 4.439493 3.856486 2.418341 20 C 4.525808 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689054 4.789557 5.745718 25 C 10.388014 9.035296 7.007980 6.158270 7.019677 26 C 11.497060 10.004205 8.128192 7.292210 8.227064 27 C 12.762678 11.326785 9.363274 8.551487 9.422399 28 C 13.026411 11.765656 9.620934 8.834877 9.575753 29 C 12.065290 10.961038 8.701244 7.931404 8.566804 30 C 10.722110 9.590843 7.360335 6.558349 7.236956 31 C 14.399844 13.173550 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483175 3.737012 3.829955 2.795546 2.180507 35 H 6.035773 6.692344 6.195193 5.450042 3.885440 36 H 5.947797 5.249886 2.898853 2.193792 2.665981 37 H 9.650101 7.900616 6.552523 5.674573 6.790133 38 H 11.470707 9.839943 8.172691 7.338901 8.365202 39 H 13.631159 12.112320 10.244830 9.439310 10.353810 40 H 12.455325 11.501173 9.152767 8.425727 8.940021 41 H 10.015940 9.046879 6.723191 5.946541 6.502530 42 H 3.741557 3.332475 1.087991 2.175829 2.831108 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670940 4.970330 4.256547 2.987649 22 C 4.474623 5.641424 6.060495 5.462006 4.277783 23 C 6.407857 7.592263 8.189995 7.757749 6.643656 24 C 6.517468 7.594286 7.959663 7.360601 6.286519 25 C 7.820772 8.806682 9.051016 8.393181 7.398454 26 C 8.937052 9.957534 10.296019 9.709518 8.708154 27 C 10.161829 11.118425 11.365224 10.735934 9.791811 28 C 10.402955 11.258902 11.334119 10.610905 9.747323 29 C 9.468058 10.261422 10.221462 9.425542 8.602033 30 C 8.144008 8.995802 9.024503 8.245402 7.352393 31 C 11.762118 12.569398 12.582949 11.841181 11.030541 32 H 4.994005 5.232321 5.484341 5.383680 5.082658 33 H 4.294103 5.439468 6.345962 6.230622 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682007 37 H 7.263317 8.452353 9.129293 8.769136 7.671560 38 H 8.978558 10.067102 10.544749 10.047109 9.003635 39 H 11.041018 12.020799 12.328425 11.742691 10.788422 40 H 9.887683 10.583957 10.403018 9.542591 8.809221 41 H 7.483448 8.268539 8.183013 7.328568 6.472437 42 H 4.064222 5.020079 5.104665 4.179106 2.923252 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811436 9.860510 10.016240 11.359708 33 H 4.653271 5.286628 6.634089 7.234621 8.680102 34 H 3.870446 4.582419 6.217930 6.558618 7.926473 35 H 6.000602 7.046100 9.119510 8.855527 9.882835 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472443 3.771625 4.066814 2.666870 2.148453 42 H 2.698381 3.901783 6.112921 5.920509 7.114291 43 H 2.777341 3.505473 5.240657 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749544 13.964537 12.959596 11.630842 33 H 9.535354 10.886254 11.441271 10.746808 9.377305 34 H 8.927076 10.207527 10.589840 9.768859 8.424970 35 H 11.122162 12.143733 12.059165 10.931338 9.791077 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320601 9.469720 9.576155 8.553785 7.267132 43 H 7.738694 8.987935 9.342324 8.528647 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859954 4.163398 0.000000 34 H 11.975930 5.211653 3.837771 0.000000 35 H 13.263205 6.136678 7.332019 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818790 37 H 6.600100 10.702229 7.246460 6.963591 10.042284 38 H 4.577257 12.504120 9.267407 8.838243 11.399819 39 H 2.671444 14.637282 11.605955 11.018114 13.107268 40 H 2.674208 13.299229 11.374067 10.289248 11.054641 41 H 4.595268 10.878920 8.945069 7.879073 8.937692 42 H 10.898834 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512170 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332076 4.959925 4.304430 0.000000 41 H 4.109041 4.800551 4.301304 4.958711 2.479728 42 H 2.672822 7.088571 8.495620 10.404715 8.888837 43 H 3.319246 6.071371 7.703001 9.812195 9.057408 41 42 43 41 H 0.000000 42 H 6.523305 0.000000 43 H 6.685864 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277570450 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 895 532. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1948 1832. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000841 0.000000142 0.000000273 2 9 -0.000001276 -0.000001450 0.000000630 3 9 -0.000001305 -0.000000032 -0.000000532 4 8 0.000000079 -0.000000001 0.000000051 5 1 0.000000052 -0.000000364 0.000000319 6 7 -0.000000909 0.000000246 -0.000000560 7 7 -0.000001246 0.000000296 -0.000000744 8 7 -0.000000732 0.000000325 -0.000000633 9 7 0.000000387 0.000000172 0.000000023 10 7 0.000001732 0.000000441 0.000000341 11 6 -0.000001266 0.000000196 -0.000000677 12 6 -0.000000436 0.000000339 -0.000000433 13 6 -0.000000548 0.000000439 -0.000000552 14 6 -0.000000360 -0.000000001 -0.000000147 15 6 -0.000000831 -0.000000449 -0.000000014 16 6 -0.000000821 -0.000000742 0.000000275 17 6 -0.000001252 -0.000001062 0.000000378 18 6 -0.000001687 -0.000001127 0.000000199 19 6 -0.000001760 -0.000000764 -0.000000151 20 6 -0.000001238 -0.000000380 -0.000000175 21 6 -0.000000166 0.000000071 -0.000000185 22 6 0.000000343 0.000000056 0.000000104 23 6 0.000001276 0.000000174 0.000000340 24 6 0.000000903 0.000000192 0.000000253 25 6 0.000001104 0.000000277 0.000000239 26 6 0.000001628 0.000000333 0.000000403 27 6 0.000001788 0.000000404 0.000000452 28 6 0.000001430 0.000000336 0.000000302 29 6 0.000000897 0.000000273 0.000000172 30 6 0.000000755 0.000000199 0.000000096 31 6 0.000001597 0.000000418 0.000000370 32 1 -0.000001678 0.000000148 -0.000000821 33 1 -0.000000078 0.000000358 -0.000000322 34 1 -0.000000527 -0.000000764 0.000000404 35 1 -0.000002013 -0.000001416 0.000000318 36 1 -0.000000485 0.000000106 -0.000000269 37 1 0.000001643 0.000000200 0.000000515 38 1 0.000001916 0.000000332 0.000000519 39 1 0.000002204 0.000000430 0.000000571 40 1 0.000000614 0.000000271 0.000000043 41 1 0.000000328 0.000000180 -0.000000011 42 1 -0.000000769 0.000000527 -0.000000755 43 1 -0.000000133 0.000000675 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 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 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= -1.36D-11 DEPred=-3.31D-12 R= 4.12D+00 Trust test= 4.12D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.82253182D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 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2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 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-3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00000 -0.00000 -3.12866 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00002 -0.00002 -3.08504 D80 0.05689 -0.00000 0.00000 -0.00002 -0.00002 0.05687 D81 0.06756 -0.00000 0.00000 -0.00002 -0.00002 0.06754 D82 -3.07372 -0.00000 0.00000 -0.00002 -0.00002 -3.07374 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.316087D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197587 5.351219 7.723074 2 9 0 -0.351446 7.412386 1.488957 3 9 0 2.969388 10.153668 4.811158 4 8 0 2.744506 5.923782 5.048024 5 1 0 1.798219 5.735784 4.992920 6 7 0 5.145897 6.096527 1.610930 7 7 0 4.904095 8.155170 2.515771 8 7 0 4.750342 7.200307 3.458159 9 7 0 1.890982 7.721232 8.747829 10 7 0 -0.116464 9.160990 15.935328 11 6 0 5.139595 7.442892 1.429931 12 6 0 4.892688 5.982994 2.900738 13 6 0 4.428731 7.546259 4.818429 14 6 0 2.933034 7.315287 5.139483 15 6 0 2.023391 8.094935 4.132478 16 6 0 1.200374 7.391781 3.247526 17 6 0 0.433758 8.101275 2.335458 18 6 0 0.406883 9.497969 2.325297 19 6 0 1.252949 10.178777 3.177284 20 6 0 2.057617 9.486812 4.038908 21 6 0 2.582353 7.838042 6.474529 22 6 0 2.215820 7.116936 7.596726 23 6 0 1.756139 5.499255 9.344247 24 6 0 1.640008 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061401 6.429075 12.131475 27 6 0 0.705778 6.899093 13.385333 28 6 0 0.549583 8.275699 13.592401 29 6 0 0.753427 9.173306 12.535714 30 6 0 1.108319 8.692877 11.286399 31 6 0 0.182254 8.764378 14.884819 32 1 0 5.319717 7.913514 0.472835 33 1 0 4.804477 5.067716 3.467805 34 1 0 1.182468 6.309111 3.206038 35 1 0 -0.322599 9.997902 1.688773 36 1 0 2.599813 8.915536 6.602660 37 1 0 1.593526 4.616947 9.948375 38 1 0 1.182650 5.360137 11.993171 39 1 0 0.549753 6.207024 14.205481 40 1 0 0.632181 10.238557 12.699470 41 1 0 1.267621 9.378799 10.462043 42 1 0 4.684207 8.594218 4.960699 43 1 0 5.018563 6.927913 5.499760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043451 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826883 5.653950 5.607054 4.196444 4.772310 7 N 6.504102 5.406180 3.606368 4.006898 4.651469 8 N 5.303319 5.472748 3.704693 2.860169 3.635292 9 N 2.600210 7.603624 4.751535 4.200939 4.248524 10 N 9.343998 14.553710 11.586847 11.713157 11.624730 11 C 7.254940 5.491443 4.846731 4.597254 5.174350 12 C 5.560363 5.615802 4.974265 3.037932 3.743538 13 C 4.270032 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018851 2.345450 3.633507 2.789473 2.479143 17 C 6.300818 1.344499 4.095220 4.176008 3.810434 18 C 7.038335 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631967 4.189152 2.863390 2.976873 23 C 1.686710 8.355092 6.609419 4.428840 4.357954 24 C 2.559289 8.494373 6.074201 4.894456 4.864182 25 C 3.990160 9.714676 7.077527 6.353436 6.299853 26 C 4.678321 10.780826 8.432084 7.298180 7.209890 27 C 6.056615 11.954286 9.446304 8.638192 8.542793 28 C 6.761471 12.167601 9.300131 9.129927 9.053250 29 C 6.313117 11.240659 8.095699 8.401743 8.354753 30 C 5.005045 9.988015 6.893927 7.018712 6.987721 31 C 8.185463 13.474489 10.544045 10.554461 10.470597 32 H 8.299338 5.783227 5.418799 5.614544 6.129814 33 H 4.998356 5.999738 5.571271 2.733757 3.436550 34 H 4.727752 2.553131 4.533223 2.445680 1.975044 35 H 8.022206 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119164 7.677192 5.200578 5.084312 38 H 4.389066 10.812201 8.817691 7.140879 7.037297 39 H 6.743097 12.805274 10.473009 9.421049 9.308706 40 H 7.148502 11.603033 8.227710 9.034590 9.001418 41 H 4.958647 9.327616 5.952220 6.590138 6.592753 42 H 4.932650 6.229568 2.322682 3.301710 4.062094 43 H 3.922626 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935828 6.035555 0.000000 10 N 15.565081 14.363224 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321026 13 C 3.592228 2.428781 1.439948 4.680917 12.118234 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483512 3.303910 2.948105 4.632349 12.042538 16 C 4.463551 3.851724 3.561362 5.553271 12.878062 17 C 5.171867 4.474297 4.550285 6.586838 13.652186 18 C 5.876937 4.697266 5.042645 6.827025 13.624257 19 C 5.854339 4.226518 4.602384 6.121894 12.871630 20 C 5.189084 3.492228 3.579965 5.031797 12.097834 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841306 4.853709 1.340050 8.896628 23 C 8.464714 7.974434 6.819447 2.304578 7.768996 24 C 8.872236 8.023580 7.007090 1.339337 6.856053 25 C 10.294594 9.331484 8.370364 2.436388 5.385378 26 C 11.290508 10.497974 9.456717 3.715767 4.829081 27 C 12.609336 11.719683 10.723713 4.856651 3.506385 28 C 13.016549 11.902438 11.022963 5.057337 2.591653 29 C 12.170097 10.893296 10.112866 4.213148 3.509165 30 C 10.800823 9.571885 8.762046 2.828603 4.830296 31 C 14.420517 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588495 14.014624 34 H 4.277655 4.211284 3.686125 5.762597 13.109357 35 H 6.717978 5.603384 6.057391 7.740377 14.272604 36 H 6.272697 4.752951 4.177880 2.555496 9.723019 37 H 9.182674 8.872570 7.665647 3.341613 7.708177 38 H 11.137349 10.558527 9.431919 4.075383 5.628036 39 H 13.407441 12.625565 11.581731 5.820453 3.487425 40 H 12.668298 11.238216 10.563714 4.851491 3.491760 41 H 10.205711 8.824084 8.119702 2.464677 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992087 43 H 3.978746 3.228538 2.077084 4.578327 11.842981 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318097 3.259943 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338632 3.967131 3.593590 2.566605 1.398186 17 C 4.837184 4.968774 4.736349 3.837539 2.399219 18 C 5.236754 5.727882 5.118608 4.366369 2.801340 19 C 5.064023 5.561365 4.439494 3.856486 2.418341 20 C 4.525811 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523020 3.577741 2.567447 3.604792 23 C 8.823939 7.182670 5.640568 4.728964 5.828509 24 C 9.024814 7.610192 5.689058 4.789557 5.745714 25 C 10.388016 9.035298 7.007984 6.158270 7.019672 26 C 11.497066 10.004211 8.128201 7.292211 8.227057 27 C 12.762683 11.326790 9.363282 8.551487 9.422392 28 C 13.026413 11.765658 9.620939 8.834877 9.575747 29 C 12.065290 10.961037 8.701243 7.931403 8.566801 30 C 10.722109 9.590841 7.360334 6.558348 7.236953 31 C 14.399846 13.173552 10.993116 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483176 3.737016 3.829956 2.795546 2.180507 35 H 6.035780 6.692351 6.195195 5.450042 3.885440 36 H 5.947798 5.249886 2.898852 2.193792 2.665980 37 H 9.650102 7.900617 6.552527 5.674573 6.790129 38 H 11.470716 9.839953 8.172705 7.338903 8.365194 39 H 13.631166 12.112327 10.244841 9.439311 10.353802 40 H 12.455322 11.501169 9.152763 8.425725 8.940019 41 H 10.015935 9.046874 6.723184 5.946539 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538723 4.670937 4.970327 4.256545 2.987647 22 C 4.474619 5.641419 6.060490 5.462002 4.277781 23 C 6.407850 7.592254 8.189986 7.757742 6.643653 24 C 6.517460 7.594277 7.959653 7.360594 6.286515 25 C 7.820764 8.806671 9.051004 8.393173 7.398449 26 C 8.937039 9.957516 10.296001 9.709505 8.708147 27 C 10.161816 11.118407 11.365205 10.735920 9.791803 28 C 10.402946 11.258889 11.334105 10.610894 9.747316 29 C 9.468053 10.261416 10.221454 9.425535 8.602029 30 C 8.144005 8.995797 9.024497 8.245397 7.352389 31 C 11.762108 12.569384 12.582933 11.841169 11.030534 32 H 4.994006 5.232324 5.484346 5.383685 5.082661 33 H 4.294108 5.439474 6.345968 6.230627 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854258 4.841901 3.891403 2.682006 37 H 7.263309 8.452344 9.129284 8.769129 7.671556 38 H 8.978541 10.067080 10.544727 10.047094 9.003628 39 H 11.041002 12.020777 12.328402 11.742676 10.788413 40 H 9.887681 10.583954 10.403014 9.542586 8.809218 41 H 7.483450 8.268541 8.183013 7.328567 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016241 11.359710 33 H 4.653271 5.286628 6.634091 7.234623 8.680104 34 H 3.870444 4.582416 6.217923 6.558611 7.926466 35 H 6.000600 7.046094 9.119499 8.855515 9.882820 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652971 3.404579 40 H 6.950938 6.187926 5.914540 4.624443 3.405366 41 H 4.472440 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112926 5.920514 7.114297 43 H 2.777341 3.505476 5.240663 5.412081 6.726024 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500427 13.749548 13.964539 12.959596 11.630840 33 H 9.535360 10.886259 11.441273 10.746807 9.377302 34 H 8.927063 10.207514 10.589832 9.768855 8.424967 35 H 11.122140 12.143710 12.059147 10.931327 9.791070 36 H 6.254358 7.325166 7.312271 6.219060 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320612 9.469731 9.576160 8.553784 7.267131 43 H 7.738708 8.987948 9.342331 8.528647 7.203492 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859956 4.163398 0.000000 34 H 11.975921 5.211654 3.837777 0.000000 35 H 13.263186 6.136685 7.332025 4.263156 0.000000 36 H 8.629113 6.780611 5.430800 4.509918 5.818787 37 H 6.600102 10.702229 7.246461 6.963584 10.042273 38 H 4.577257 12.504127 9.267417 8.838227 11.399792 39 H 2.671444 14.637288 11.605963 11.018098 13.107239 40 H 2.674208 13.299226 11.374063 10.289247 11.054636 41 H 4.595268 10.878916 8.945063 7.879076 8.937693 42 H 10.898840 4.583465 3.831372 4.534613 6.143608 43 H 10.716428 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611114 2.214123 0.000000 39 H 8.327164 4.662698 2.451956 0.000000 40 H 6.541640 6.332078 4.959925 4.304430 0.000000 41 H 4.109037 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088576 8.495637 10.404730 8.888833 43 H 3.319245 6.071377 7.703021 9.812213 9.057402 41 42 43 41 H 0.000000 42 H 6.523298 0.000000 43 H 6.685855 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278666338 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2672 2461. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2521 1380. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 4 cycles NFock= 4 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 0.000000895 0.000000065 0.000000312 2 9 -0.000001258 -0.000001436 0.000000660 3 9 -0.000001286 -0.000000012 -0.000000512 4 8 0.000000066 -0.000000096 0.000000076 5 1 0.000000097 -0.000000336 0.000000329 6 7 -0.000000806 0.000000257 -0.000000520 7 7 -0.000001242 0.000000301 -0.000000771 8 7 -0.000000733 0.000000359 -0.000000517 9 7 0.000000400 0.000000117 0.000000182 10 7 0.000001736 0.000000450 0.000000373 11 6 -0.000001318 0.000000188 -0.000000732 12 6 -0.000000528 0.000000293 -0.000000528 13 6 -0.000000473 0.000000414 -0.000000556 14 6 -0.000000335 -0.000000047 -0.000000224 15 6 -0.000000799 -0.000000367 0.000000002 16 6 -0.000000891 -0.000000791 0.000000204 17 6 -0.000001308 -0.000001110 0.000000330 18 6 -0.000001700 -0.000001099 0.000000196 19 6 -0.000001681 -0.000000790 -0.000000086 20 6 -0.000001304 -0.000000320 -0.000000243 21 6 -0.000000183 0.000000098 -0.000000114 22 6 0.000000274 0.000000091 0.000000041 23 6 0.000001196 0.000000254 0.000000395 24 6 0.000000929 0.000000160 0.000000174 25 6 0.000001108 0.000000210 0.000000242 26 6 0.000001652 0.000000346 0.000000366 27 6 0.000001819 0.000000277 0.000000413 28 6 0.000001436 0.000000354 0.000000288 29 6 0.000000905 0.000000335 0.000000070 30 6 0.000000730 0.000000204 0.000000117 31 6 0.000001568 0.000000435 0.000000414 32 1 -0.000001674 0.000000147 -0.000000804 33 1 -0.000000080 0.000000372 -0.000000325 34 1 -0.000000510 -0.000000775 0.000000405 35 1 -0.000002004 -0.000001416 0.000000299 36 1 -0.000000477 0.000000131 -0.000000275 37 1 0.000001660 0.000000257 0.000000481 38 1 0.000001930 0.000000371 0.000000537 39 1 0.000002214 0.000000431 0.000000590 40 1 0.000000602 0.000000276 0.000000049 41 1 0.000000315 0.000000178 0.000000004 42 1 -0.000000794 0.000000536 -0.000000733 43 1 -0.000000148 0.000000689 -0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002214 RMS 0.000000774 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 0.000000025 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= 2.55D-11 DEPred=-1.32D-12 R=-1.93D+01 Trust test=-1.93D+01 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-8.41195215D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 -0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 -0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 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2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00001 -0.00001 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 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0.00000 0.00000 0.00004 0.00004 -3.07370 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.322630D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197571 5.351219 7.723073 2 9 0 -0.351431 7.412403 1.488932 3 9 0 2.969390 10.153668 4.811161 4 8 0 2.744486 5.923782 5.048023 5 1 0 1.798199 5.735789 4.992917 6 7 0 5.145896 6.096520 1.610938 7 7 0 4.904102 8.155163 2.515781 8 7 0 4.750338 7.200298 3.458166 9 7 0 1.890972 7.721233 8.747830 10 7 0 -0.116446 9.160985 15.935337 11 6 0 5.139604 7.442885 1.429942 12 6 0 4.892678 5.982986 2.900744 13 6 0 4.428723 7.546250 4.818436 14 6 0 2.933022 7.315287 5.139482 15 6 0 2.023390 8.094940 4.132471 16 6 0 1.200376 7.391790 3.247513 17 6 0 0.433770 8.101288 2.335440 18 6 0 0.406902 9.497982 2.325278 19 6 0 1.252965 10.178786 3.177273 20 6 0 2.057622 9.486817 4.038903 21 6 0 2.582340 7.838043 6.474527 22 6 0 2.215806 7.116936 7.596725 23 6 0 1.756128 5.499256 9.344247 24 6 0 1.640001 6.842448 9.726897 25 6 0 1.265420 7.317472 11.067668 26 6 0 1.061447 6.429077 12.131488 27 6 0 0.705828 6.899093 13.385348 28 6 0 0.549591 8.275697 13.592407 29 6 0 0.753389 9.173301 12.535709 30 6 0 1.108277 8.692874 11.286393 31 6 0 0.182267 8.764374 14.884827 32 1 0 5.319734 7.913507 0.472848 33 1 0 4.804458 5.067707 3.467809 34 1 0 1.182466 6.309120 3.206025 35 1 0 -0.322570 9.997919 1.688748 36 1 0 2.599801 8.915537 6.602659 37 1 0 1.593512 4.616948 9.948375 38 1 0 1.182732 5.360142 11.993191 39 1 0 0.549840 6.207026 14.205504 40 1 0 0.632111 10.238549 12.699459 41 1 0 1.267544 9.378794 10.462028 42 1 0 4.684203 8.594207 4.960708 43 1 0 5.018547 6.927900 5.499769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043465 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785882 4.439578 4.574098 0.966353 0.000000 6 N 6.826880 5.653940 5.607055 4.196446 4.772315 7 N 6.504098 5.406176 3.606370 4.006900 4.651473 8 N 5.303314 5.472743 3.704694 2.860170 3.635295 9 N 2.600210 7.603640 4.751535 4.200939 4.248525 10 N 9.343997 14.553741 11.586850 11.713157 11.624732 11 C 7.254938 5.491436 4.846733 4.597257 5.174355 12 C 5.560358 5.615793 4.974265 3.037933 3.743540 13 C 4.270025 5.826952 2.988031 2.349843 3.198104 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522252 3.618553 2.365142 2.464171 2.521244 16 C 5.018861 2.345450 3.633508 2.789473 2.479147 17 C 6.300830 1.344499 4.095220 4.176008 3.810438 18 C 7.038346 2.371536 3.629860 5.064834 4.817271 19 C 6.697908 3.616276 2.369882 4.881536 4.830534 20 C 5.540384 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800374 2.877276 2.392823 2.688776 22 C 1.770326 6.631978 4.189152 2.863390 2.976874 23 C 1.686710 8.355112 6.609419 4.428839 4.357957 24 C 2.559288 8.494393 6.074201 4.894456 4.864184 25 C 3.990159 9.714700 7.077528 6.353435 6.299855 26 C 4.678320 10.780869 8.432082 7.298179 7.209899 27 C 6.056614 11.954329 9.446303 8.638191 8.542801 28 C 6.761471 12.167629 9.300133 9.129927 9.053252 29 C 6.313117 11.240670 8.095704 8.401743 8.354749 30 C 5.005044 9.988022 6.893931 7.018712 6.987716 31 C 8.185462 13.474519 10.544048 10.554461 10.470599 32 H 8.299337 5.783221 5.418801 5.614547 6.129820 33 H 4.998351 5.999729 5.571272 2.733756 3.436551 34 H 4.727762 2.553132 4.533223 2.445680 1.975049 35 H 8.022219 2.593386 4.539904 6.106566 5.794907 36 H 3.757855 6.092567 2.208852 3.374674 3.653030 37 H 2.419920 9.119186 7.677192 5.200578 5.084316 38 H 4.389065 10.812256 8.817687 7.140878 7.037311 39 H 6.743096 12.805328 10.473007 9.421049 9.308718 40 H 7.148502 11.603032 8.227717 9.034590 9.001411 41 H 4.958647 9.327605 5.952227 6.590138 6.592742 42 H 4.932643 6.229566 2.322684 3.301710 4.062094 43 H 3.922615 6.719987 3.883143 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010584 6.935826 6.035551 0.000000 10 N 15.565077 14.363219 13.535497 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523673 12 C 1.319322 2.206055 1.346414 6.798540 14.321020 13 C 3.592228 2.428781 1.439948 4.680912 12.118227 14 C 4.339681 3.387382 2.478443 3.777676 11.369096 15 C 4.483510 3.303910 2.948103 4.632356 12.042549 16 C 4.463545 3.851721 3.561358 5.553282 12.878081 17 C 5.171860 4.474293 4.550280 6.586852 13.652212 18 C 5.876929 4.697262 5.042640 6.827040 13.624286 19 C 5.854333 4.226515 4.602380 6.121906 12.871652 20 C 5.189082 3.492227 3.579963 5.031804 12.097846 21 C 5.767082 4.600306 3.769000 2.378978 9.926759 22 C 6.742131 5.841305 4.853706 1.340050 8.896628 23 C 8.464710 7.974429 6.819441 2.304578 7.768994 24 C 8.872232 8.023576 7.007084 1.339337 6.856052 25 C 10.294590 9.331479 8.370358 2.436388 5.385378 26 C 11.290496 10.497961 9.456701 3.715766 4.829081 27 C 12.609324 11.719671 10.723698 4.856650 3.506385 28 C 13.016544 11.902434 11.022957 5.057337 2.591653 29 C 12.170100 10.893300 10.112869 4.213149 3.509165 30 C 10.800827 9.571889 8.762050 2.828604 4.830296 31 C 14.420513 13.253685 12.404925 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437665 33 H 2.150118 3.232440 2.133300 6.588492 14.014617 34 H 4.277649 4.211281 3.686120 5.762607 13.109374 35 H 6.717968 5.603378 6.057385 7.740395 14.272640 36 H 6.272698 4.752951 4.177880 2.555496 9.723021 37 H 9.182670 8.872566 7.665641 3.341612 7.708174 38 H 11.137330 10.558506 9.431895 4.075381 5.628036 39 H 13.407425 12.625548 11.581711 5.820452 3.487425 40 H 12.668306 11.238225 10.563723 4.851493 3.491760 41 H 10.205721 8.824096 8.119715 2.464680 5.649777 42 H 4.203875 2.493749 2.050607 4.786075 11.992079 43 H 3.978746 3.228537 2.077084 4.578318 11.842969 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769658 2.560709 1.565043 0.000000 16 C 4.338628 3.967124 3.593589 2.566605 1.398186 17 C 4.837178 4.968766 4.736347 3.837539 2.399219 18 C 5.236747 5.727875 5.118606 4.366369 2.801340 19 C 5.064018 5.561359 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421497 22 C 6.832573 5.523018 3.577737 2.567447 3.604798 23 C 8.823935 7.182664 5.640560 4.728964 5.828517 24 C 9.024811 7.610187 5.689051 4.789557 5.745722 25 C 10.388012 9.035292 7.007976 6.158270 7.019682 26 C 11.497054 10.004197 8.128183 7.292209 8.227071 27 C 12.762673 11.326777 9.363265 8.551486 9.422406 28 C 13.026409 11.765652 9.620931 8.834878 9.575757 29 C 12.065293 10.961039 8.701246 7.931406 8.566806 30 C 10.722113 9.590844 7.360338 6.558350 7.236957 31 C 14.399842 13.173547 10.993109 10.229284 10.929365 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164163 34 H 4.483172 3.737009 3.829953 2.795545 2.180507 35 H 6.035771 6.692342 6.195192 5.450042 3.885440 36 H 5.947798 5.249887 2.898854 2.193792 2.665981 37 H 9.650098 7.900611 6.552519 5.674572 6.790137 38 H 11.470697 9.839931 8.172677 7.338899 8.365210 39 H 13.631151 12.112309 10.244818 9.439309 10.353818 40 H 12.455330 11.501177 9.152773 8.425729 8.940022 41 H 10.015946 9.046885 6.723199 5.946543 6.502528 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538727 4.670941 4.970331 4.256548 2.987649 22 C 4.474627 5.641429 6.060500 5.462009 4.277785 23 C 6.407863 7.592271 8.190003 7.757754 6.643659 24 C 6.517474 7.594295 7.959671 7.360607 6.286523 25 C 7.820779 8.806692 9.051025 8.393188 7.398458 26 C 8.937065 9.957551 10.296036 9.709529 8.708161 27 C 10.161842 11.118442 11.365241 10.735946 9.791817 28 C 10.402963 11.258913 11.334131 10.610914 9.747328 29 C 9.468061 10.261426 10.221466 9.425546 8.602036 30 C 8.144010 8.995804 9.024505 8.245405 7.352395 31 C 11.762126 12.569409 12.582961 11.841190 11.030546 32 H 4.994003 5.232319 5.484339 5.383680 5.082660 33 H 4.294101 5.439466 6.345960 6.230621 5.234480 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854261 4.841903 3.891405 2.682007 37 H 7.263323 8.452361 9.129301 8.769141 7.671563 38 H 8.978575 10.067124 10.544770 10.047123 9.003643 39 H 11.041034 12.020820 12.328446 11.742706 10.788429 40 H 9.887682 10.583955 10.403018 9.542592 8.809223 41 H 7.483444 8.268533 8.183007 7.328565 6.472436 42 H 4.064221 5.020078 5.104664 4.179105 2.923251 43 H 4.457161 5.692978 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729669 3.019248 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470386 5.546248 4.968856 3.756113 2.421038 30 C 5.104669 4.162193 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860508 10.016239 11.359707 33 H 4.653271 5.286625 6.634084 7.234617 8.680098 34 H 3.870447 4.582423 6.217937 6.558624 7.926480 35 H 6.000604 7.046106 9.119519 8.855537 9.882847 36 H 1.085226 2.090594 4.460837 3.870372 4.926530 37 H 4.839509 3.488187 1.081611 2.236976 2.941647 38 H 6.209231 4.845873 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950942 6.187928 5.914539 4.624443 3.405366 41 H 4.472445 3.771626 4.066813 2.666870 2.148453 42 H 2.698381 3.901781 6.112917 5.920505 7.114288 43 H 2.777340 3.505469 5.240650 5.412069 6.726011 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500417 13.749539 13.964536 12.959599 11.630845 33 H 9.535344 10.886245 11.441266 10.746808 9.377305 34 H 8.927089 10.207540 10.589848 9.768861 8.424971 35 H 11.122183 12.143754 12.059179 10.931343 9.791081 36 H 6.254356 7.325165 7.312272 6.219065 4.920527 37 H 2.886673 4.220065 5.268318 5.306643 4.317281 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320591 9.469711 9.576152 8.553788 7.267136 43 H 7.738679 8.987921 9.342318 8.528649 7.203496 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859950 4.163398 0.000000 34 H 11.975938 5.211651 3.837768 0.000000 35 H 13.263220 6.136676 7.332017 4.263156 0.000000 36 H 8.629115 6.780611 5.430801 4.509919 5.818791 37 H 6.600099 10.702227 7.246454 6.963598 10.042294 38 H 4.577257 12.504111 9.267393 8.838261 11.399845 39 H 2.671444 14.637275 11.605943 11.018130 13.107294 40 H 2.674208 13.299235 11.374069 10.289246 11.054641 41 H 4.595268 10.878927 8.945073 7.879068 8.937686 42 H 10.898831 4.583464 3.831372 4.534611 6.143607 43 H 10.716415 5.131479 2.763153 4.512169 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611109 2.214125 0.000000 39 H 8.327162 4.662697 2.451957 0.000000 40 H 6.541646 6.332073 4.959925 4.304430 0.000000 41 H 4.109045 4.800548 4.301304 4.958711 2.479728 42 H 2.672824 7.088567 8.495605 10.404703 8.888845 43 H 3.319247 6.071364 7.702979 9.812177 9.057414 41 42 43 41 H 0.000000 42 H 6.523316 0.000000 43 H 6.685875 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168475 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5276256163 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2697 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2498 1710. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000833 0.000000180 0.000000274 2 9 -0.000001288 -0.000001460 0.000000613 3 9 -0.000001299 -0.000000025 -0.000000526 4 8 0.000000074 0.000000032 0.000000053 5 1 0.000000053 -0.000000374 0.000000317 6 7 -0.000000919 0.000000233 -0.000000597 7 7 -0.000001246 0.000000263 -0.000000708 8 7 -0.000000732 0.000000328 -0.000000660 9 7 0.000000408 0.000000170 -0.000000060 10 7 0.000001737 0.000000432 0.000000321 11 6 -0.000001259 0.000000206 -0.000000683 12 6 -0.000000427 0.000000377 -0.000000376 13 6 -0.000000552 0.000000433 -0.000000540 14 6 -0.000000376 0.000000020 -0.000000121 15 6 -0.000000846 -0.000000484 -0.000000020 16 6 -0.000000794 -0.000000704 0.000000298 17 6 -0.000001231 -0.000001071 0.000000409 18 6 -0.000001712 -0.000001190 0.000000167 19 6 -0.000001762 -0.000000633 -0.000000152 20 6 -0.000001221 -0.000000477 -0.000000156 21 6 -0.000000180 0.000000062 -0.000000156 22 6 0.000000360 0.000000083 0.000000074 23 6 0.000001296 0.000000133 0.000000307 24 6 0.000000894 0.000000220 0.000000264 25 6 0.000001100 0.000000297 0.000000253 26 6 0.000001620 0.000000331 0.000000436 27 6 0.000001778 0.000000458 0.000000468 28 6 0.000001432 0.000000321 0.000000289 29 6 0.000000890 0.000000245 0.000000211 30 6 0.000000752 0.000000215 0.000000105 31 6 0.000001604 0.000000412 0.000000352 32 1 -0.000001678 0.000000148 -0.000000831 33 1 -0.000000076 0.000000357 -0.000000328 34 1 -0.000000531 -0.000000755 0.000000401 35 1 -0.000002022 -0.000001406 0.000000316 36 1 -0.000000484 0.000000068 -0.000000269 37 1 0.000001637 0.000000173 0.000000536 38 1 0.000001911 0.000000314 0.000000512 39 1 0.000002201 0.000000434 0.000000561 40 1 0.000000620 0.000000262 0.000000041 41 1 0.000000334 0.000000180 -0.000000013 42 1 -0.000000769 0.000000512 -0.000000760 43 1 -0.000000131 0.000000682 -0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002201 RMS 0.000000774 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 0.000000025 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= 7.28D-12 DEPred=-5.32D-12 R=-1.37D+00 Trust test=-1.37D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-8.52947500D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 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0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00001 0.00001 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00000 -0.00000 -3.12866 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08500 -0.00000 0.00000 -0.00003 -0.00003 -3.08503 D80 0.05691 -0.00000 0.00000 -0.00003 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D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 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=-4.653841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197586 5.351219 7.723074 2 9 0 -0.351445 7.412388 1.488956 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744505 5.923782 5.048024 5 1 0 1.798218 5.735785 4.992920 6 7 0 5.145897 6.096525 1.610930 7 7 0 4.904096 8.155169 2.515770 8 7 0 4.750342 7.200306 3.458159 9 7 0 1.890981 7.721232 8.747829 10 7 0 -0.116463 9.160990 15.935328 11 6 0 5.139595 7.442889 1.429931 12 6 0 4.892688 5.982993 2.900739 13 6 0 4.428731 7.546259 4.818429 14 6 0 2.933034 7.315288 5.139482 15 6 0 2.023392 8.094936 4.132478 16 6 0 1.200374 7.391782 3.247525 17 6 0 0.433759 8.101277 2.335458 18 6 0 0.406883 9.497971 2.325297 19 6 0 1.252949 10.178779 3.177285 20 6 0 2.057617 9.486813 4.038909 21 6 0 2.582353 7.838043 6.474528 22 6 0 2.215819 7.116936 7.596726 23 6 0 1.756139 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061405 6.429075 12.131475 27 6 0 0.705782 6.899093 13.385334 28 6 0 0.549583 8.275699 13.592401 29 6 0 0.753423 9.173305 12.535713 30 6 0 1.108315 8.692877 11.286398 31 6 0 0.182254 8.764377 14.884819 32 1 0 5.319717 7.913511 0.472835 33 1 0 4.804476 5.067715 3.467806 34 1 0 1.182468 6.309112 3.206037 35 1 0 -0.322598 9.997903 1.688773 36 1 0 2.599813 8.915537 6.602660 37 1 0 1.593525 4.616947 9.948375 38 1 0 1.182657 5.360137 11.993172 39 1 0 0.549760 6.207024 14.205482 40 1 0 0.632174 10.238556 12.699469 41 1 0 1.267614 9.378798 10.462041 42 1 0 4.684207 8.594217 4.960698 43 1 0 5.018563 6.927913 5.499760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043451 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653949 5.607055 4.196443 4.772309 7 N 6.504101 5.406180 3.606370 4.006897 4.651469 8 N 5.303318 5.472748 3.704694 2.860169 3.635292 9 N 2.600210 7.603624 4.751535 4.200939 4.248524 10 N 9.343998 14.553710 11.586847 11.713157 11.624730 11 C 7.254939 5.491443 4.846733 4.597254 5.174349 12 C 5.560362 5.615802 4.974266 3.037932 3.743537 13 C 4.270032 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018851 2.345450 3.633507 2.789473 2.479143 17 C 6.300818 1.344499 4.095220 4.176008 3.810434 18 C 7.038335 2.371536 3.629860 5.064834 4.817268 19 C 6.697900 3.616276 2.369882 4.881536 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631967 4.189152 2.863390 2.976874 23 C 1.686710 8.355093 6.609419 4.428839 4.357954 24 C 2.559288 8.494373 6.074201 4.894456 4.864182 25 C 3.990160 9.714677 7.077527 6.353435 6.299853 26 C 4.678321 10.780829 8.432083 7.298180 7.209891 27 C 6.056614 11.954288 9.446303 8.638192 8.542793 28 C 6.761471 12.167602 9.300131 9.129927 9.053250 29 C 6.313117 11.240659 8.095699 8.401743 8.354752 30 C 5.005045 9.988014 6.893927 7.018712 6.987721 31 C 8.185463 13.474489 10.544045 10.554461 10.470597 32 H 8.299338 5.783227 5.418801 5.614543 6.129813 33 H 4.998355 5.999739 5.571272 2.733756 3.436550 34 H 4.727752 2.553131 4.533223 2.445680 1.975044 35 H 8.022206 2.593386 4.539904 6.106566 5.794903 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119165 7.677192 5.200578 5.084313 38 H 4.389066 10.812204 8.817691 7.140879 7.037298 39 H 6.743096 12.805277 10.473009 9.421049 9.308707 40 H 7.148502 11.603031 8.227710 9.034590 9.001417 41 H 4.958647 9.327614 5.952221 6.590138 6.592752 42 H 4.932650 6.229567 2.322682 3.301710 4.062094 43 H 3.922626 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935828 6.035555 0.000000 10 N 15.565081 14.363224 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118234 14 C 4.339680 3.387381 2.478443 3.777675 11.369096 15 C 4.483513 3.303911 2.948106 4.632349 12.042538 16 C 4.463550 3.851724 3.561362 5.553271 12.878063 17 C 5.171868 4.474297 4.550285 6.586838 13.652187 18 C 5.876938 4.697267 5.042645 6.827025 13.624258 19 C 5.854341 4.226520 4.602385 6.121894 12.871630 20 C 5.189085 3.492230 3.579966 5.031797 12.097834 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742131 5.841306 4.853709 1.340050 8.896628 23 C 8.464713 7.974434 6.819447 2.304577 7.768996 24 C 8.872235 8.023580 7.007090 1.339337 6.856053 25 C 10.294593 9.331484 8.370364 2.436388 5.385378 26 C 11.290506 10.497974 9.456716 3.715767 4.829081 27 C 12.609334 11.719683 10.723712 4.856651 3.506385 28 C 13.016548 11.902439 11.022963 5.057337 2.591653 29 C 12.170098 10.893298 10.112867 4.213148 3.509165 30 C 10.800824 9.571886 8.762047 2.828603 4.830296 31 C 14.420517 13.253690 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437669 33 H 2.150118 3.232440 2.133300 6.588494 14.014623 34 H 4.277654 4.211283 3.686124 5.762598 13.109358 35 H 6.717979 5.603385 6.057392 7.740377 14.272605 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182672 8.872570 7.665647 3.341613 7.708177 38 H 11.137346 10.558525 9.431917 4.075383 5.628036 39 H 13.407439 12.625564 11.581729 5.820453 3.487425 40 H 12.668299 11.238217 10.563715 4.851492 3.491760 41 H 10.205712 8.824086 8.119704 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992088 43 H 3.978746 3.228538 2.077084 4.578326 11.842981 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338631 3.967131 3.593590 2.566605 1.398186 17 C 4.837184 4.968774 4.736349 3.837539 2.399219 18 C 5.236755 5.727883 5.118608 4.366369 2.801340 19 C 5.064025 5.561366 4.439494 3.856486 2.418341 20 C 4.525812 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523019 3.577741 2.567447 3.604792 23 C 8.823938 7.182669 5.640568 4.728964 5.828509 24 C 9.024814 7.610191 5.689058 4.789557 5.745714 25 C 10.388016 9.035297 7.007984 6.158270 7.019672 26 C 11.497065 10.004210 8.128200 7.292210 8.227057 27 C 12.762682 11.326789 9.363281 8.551487 9.422393 28 C 13.026413 11.765657 9.620938 8.834877 9.575747 29 C 12.065290 10.961037 8.701244 7.931403 8.566800 30 C 10.722110 9.590841 7.360335 6.558348 7.236953 31 C 14.399846 13.173552 10.993116 10.229284 10.929355 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483175 3.737016 3.829956 2.795546 2.180507 35 H 6.035781 6.692352 6.195195 5.450042 3.885440 36 H 5.947799 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552527 5.674572 6.790129 38 H 11.470714 9.839950 8.172703 7.338903 8.365195 39 H 13.631165 12.112325 10.244840 9.439311 10.353802 40 H 12.455323 11.501170 9.152765 8.425726 8.940019 41 H 10.015937 9.046875 6.723186 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670937 4.970327 4.256545 2.987647 22 C 4.474619 5.641419 6.060490 5.462001 4.277781 23 C 6.407850 7.592254 8.189986 7.757742 6.643653 24 C 6.517461 7.594277 7.959653 7.360593 6.286515 25 C 7.820764 8.806671 9.051004 8.393172 7.398448 26 C 8.937040 9.957517 10.296002 9.709505 8.708148 27 C 10.161817 11.118408 11.365206 10.735921 9.791804 28 C 10.402946 11.258890 11.334105 10.610894 9.747316 29 C 9.468053 10.261415 10.221453 9.425534 8.602029 30 C 8.144004 8.995796 9.024496 8.245396 7.352389 31 C 11.762109 12.569385 12.582934 11.841169 11.030534 32 H 4.994006 5.232324 5.484347 5.383687 5.082663 33 H 4.294108 5.439475 6.345969 6.230628 5.234484 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854258 4.841901 3.891403 2.682006 37 H 7.263310 8.452344 9.129284 8.769129 7.671556 38 H 8.978543 10.067082 10.544729 10.047095 9.003628 39 H 11.041004 12.020779 12.328404 11.742677 10.788414 40 H 9.887680 10.583953 10.403012 9.542585 8.809217 41 H 7.483448 8.268539 8.183011 7.328565 6.472434 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359710 33 H 4.653270 5.286627 6.634089 7.234621 8.680103 34 H 3.870444 4.582416 6.217924 6.558612 7.926466 35 H 6.000600 7.046094 9.119499 8.855515 9.882820 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158388 6.875999 5.058448 4.652971 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112927 5.920515 7.114297 43 H 2.777341 3.505476 5.240663 5.412081 6.726024 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500427 13.749548 13.964539 12.959597 11.630841 33 H 9.535358 10.886257 11.441272 10.746806 9.377302 34 H 8.927065 10.207516 10.589832 9.768855 8.424967 35 H 11.122141 12.143711 12.059147 10.931326 9.791068 36 H 6.254357 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320612 9.469731 9.576161 8.553786 7.267133 43 H 7.738706 8.987946 9.342330 8.528648 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323929 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975922 5.211652 3.837777 0.000000 35 H 13.263186 6.136686 7.332026 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818787 37 H 6.600102 10.702229 7.246459 6.963584 10.042273 38 H 4.577257 12.504126 9.267414 8.838229 11.399794 39 H 2.671444 14.637288 11.605961 11.018100 13.107242 40 H 2.674208 13.299228 11.374063 10.289247 11.054634 41 H 4.595268 10.878918 8.945064 7.879074 8.937690 42 H 10.898840 4.583465 3.831372 4.534613 6.143608 43 H 10.716427 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109037 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088576 8.495635 10.404728 8.888835 43 H 3.319245 6.071377 7.703018 9.812210 9.057404 41 42 43 41 H 0.000000 42 H 6.523301 0.000000 43 H 6.685857 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278618973 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 4.00D-15 for 2900. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 765 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2900. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1948 1832. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000925 0.000000078 0.000000268 2 9 -0.000001276 -0.000001448 0.000000646 3 9 -0.000001293 -0.000000016 -0.000000523 4 8 0.000000015 -0.000000131 0.000000084 5 1 0.000000141 -0.000000338 0.000000329 6 7 -0.000000767 0.000000229 -0.000000510 7 7 -0.000001256 0.000000267 -0.000000751 8 7 -0.000000708 0.000000369 -0.000000534 9 7 0.000000434 0.000000126 0.000000085 10 7 0.000001736 0.000000455 0.000000384 11 6 -0.000001337 0.000000234 -0.000000746 12 6 -0.000000573 0.000000297 -0.000000510 13 6 -0.000000449 0.000000409 -0.000000546 14 6 -0.000000343 0.000000029 -0.000000150 15 6 -0.000000832 -0.000000326 -0.000000050 16 6 -0.000000855 -0.000000767 0.000000252 17 6 -0.000001307 -0.000001146 0.000000333 18 6 -0.000001720 -0.000001097 0.000000177 19 6 -0.000001636 -0.000000734 -0.000000047 20 6 -0.000001314 -0.000000404 -0.000000245 21 6 -0.000000198 0.000000079 -0.000000091 22 6 0.000000276 0.000000146 -0.000000015 23 6 0.000001177 0.000000198 0.000000394 24 6 0.000000932 0.000000203 0.000000203 25 6 0.000001099 0.000000222 0.000000267 26 6 0.000001639 0.000000314 0.000000425 27 6 0.000001809 0.000000327 0.000000430 28 6 0.000001427 0.000000379 0.000000319 29 6 0.000000900 0.000000298 0.000000106 30 6 0.000000718 0.000000265 0.000000140 31 6 0.000001592 0.000000395 0.000000313 32 1 -0.000001672 0.000000146 -0.000000807 33 1 -0.000000076 0.000000379 -0.000000336 34 1 -0.000000509 -0.000000771 0.000000399 35 1 -0.000002008 -0.000001411 0.000000293 36 1 -0.000000471 0.000000080 -0.000000279 37 1 0.000001653 0.000000222 0.000000516 38 1 0.000001931 0.000000358 0.000000524 39 1 0.000002212 0.000000429 0.000000572 40 1 0.000000613 0.000000262 0.000000038 41 1 0.000000325 0.000000172 -0.000000003 42 1 -0.000000797 0.000000514 -0.000000734 43 1 -0.000000156 0.000000705 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 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 198 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -2.68D-11 DEPred=-4.65D-12 R= 5.77D+00 Trust test= 5.77D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-4.15935310D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 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0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 -0.00000 0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 -0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 0.00000 0.00000 -0.04026 D68 3.03535 0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 -0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08478 0.00000 0.00000 -0.00000 -0.00000 0.08477 D72 -3.11467 -0.00000 0.00000 -0.00000 -0.00000 -3.11468 D73 -3.06895 0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D75 0.00538 0.00000 0.00000 0.00000 0.00000 0.00538 D76 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 -0.00000 0.00000 0.00000 0.00000 -3.12866 D78 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D79 -3.08503 0.00000 0.00000 0.00002 0.00002 -3.08501 D80 0.05688 0.00000 0.00000 0.00002 0.00002 0.05690 D81 0.06754 0.00000 0.00000 0.00002 0.00002 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-3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.076449D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197576 5.351219 7.723073 2 9 0 -0.351436 7.412398 1.488940 3 9 0 2.969389 10.153668 4.811160 4 8 0 2.744493 5.923782 5.048023 5 1 0 1.798206 5.735787 4.992918 6 7 0 5.145897 6.096522 1.610935 7 7 0 4.904100 8.155165 2.515778 8 7 0 4.750339 7.200301 3.458164 9 7 0 1.890975 7.721232 8.747830 10 7 0 -0.116451 9.160987 15.935334 11 6 0 5.139601 7.442887 1.429938 12 6 0 4.892681 5.982989 2.900742 13 6 0 4.428725 7.546253 4.818434 14 6 0 2.933026 7.315287 5.139482 15 6 0 2.023390 8.094938 4.132473 16 6 0 1.200375 7.391787 3.247517 17 6 0 0.433766 8.101284 2.335446 18 6 0 0.406896 9.497978 2.325284 19 6 0 1.252960 10.178783 3.177276 20 6 0 2.057620 9.486815 4.038905 21 6 0 2.582344 7.838042 6.474528 22 6 0 2.215810 7.116936 7.596725 23 6 0 1.756131 5.499255 9.344247 24 6 0 1.640003 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061432 6.429076 12.131483 27 6 0 0.705812 6.899093 13.385343 28 6 0 0.549589 8.275698 13.592405 29 6 0 0.753401 9.173303 12.535711 30 6 0 1.108290 8.692875 11.286395 31 6 0 0.182263 8.764375 14.884825 32 1 0 5.319729 7.913510 0.472844 33 1 0 4.804464 5.067710 3.467807 34 1 0 1.182467 6.309117 3.206029 35 1 0 -0.322579 9.997913 1.688756 36 1 0 2.599805 8.915537 6.602659 37 1 0 1.593516 4.616948 9.948375 38 1 0 1.182706 5.360140 11.993185 39 1 0 0.549813 6.207025 14.205497 40 1 0 0.632133 10.238552 12.699463 41 1 0 1.267568 9.378795 10.462033 42 1 0 4.684204 8.594210 4.960705 43 1 0 5.018552 6.927904 5.499766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043460 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785882 4.439577 4.574098 0.966353 0.000000 6 N 6.826881 5.653943 5.607054 4.196446 4.772313 7 N 6.504100 5.406178 3.606369 4.006899 4.651472 8 N 5.303315 5.472744 3.704693 2.860170 3.635294 9 N 2.600210 7.603635 4.751535 4.200939 4.248525 10 N 9.343997 14.553731 11.586849 11.713157 11.624732 11 C 7.254939 5.491438 4.846732 4.597256 5.174354 12 C 5.560360 5.615795 4.974265 3.037933 3.743540 13 C 4.270027 5.826953 2.988030 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522250 3.618553 2.365142 2.464171 2.521243 16 C 5.018858 2.345450 3.633507 2.789473 2.479145 17 C 6.300826 1.344499 4.095220 4.176008 3.810437 18 C 7.038343 2.371536 3.629860 5.064834 4.817270 19 C 6.697906 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631974 4.189151 2.863390 2.976874 23 C 1.686710 8.355106 6.609419 4.428839 4.357956 24 C 2.559288 8.494386 6.074201 4.894456 4.864183 25 C 3.990160 9.714692 7.077528 6.353435 6.299855 26 C 4.678320 10.780856 8.432082 7.298179 7.209896 27 C 6.056614 11.954315 9.446303 8.638191 8.542798 28 C 6.761471 12.167620 9.300132 9.129927 9.053252 29 C 6.313117 11.240667 8.095702 8.401743 8.354750 30 C 5.005044 9.988020 6.893930 7.018712 6.987718 31 C 8.185463 13.474509 10.544047 10.554461 10.470598 32 H 8.299337 5.783223 5.418800 5.614546 6.129818 33 H 4.998353 5.999731 5.571271 2.733757 3.436551 34 H 4.727759 2.553131 4.533223 2.445680 1.975048 35 H 8.022215 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092567 2.208852 3.374674 3.653031 37 H 2.419920 9.119179 7.677192 5.200578 5.084315 38 H 4.389065 10.812239 8.817688 7.140878 7.037307 39 H 6.743096 12.805311 10.473008 9.421049 9.308714 40 H 7.148502 11.603033 8.227714 9.034590 9.001413 41 H 4.958647 9.327609 5.952225 6.590138 6.592746 42 H 4.932645 6.229567 2.322683 3.301710 4.062094 43 H 3.922619 6.719987 3.883142 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010584 6.935826 6.035552 0.000000 10 N 15.565078 14.363220 13.535498 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798541 14.321022 13 C 3.592228 2.428781 1.439948 4.680913 12.118229 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632354 12.042546 16 C 4.463547 3.851722 3.561359 5.553279 12.878075 17 C 5.171862 4.474294 4.550282 6.586848 13.652204 18 C 5.876931 4.697263 5.042641 6.827035 13.624277 19 C 5.854335 4.226516 4.602381 6.121902 12.871645 20 C 5.189082 3.492227 3.579963 5.031801 12.097842 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853707 1.340050 8.896628 23 C 8.464712 7.974431 6.819443 2.304578 7.768995 24 C 8.872234 8.023577 7.007086 1.339337 6.856052 25 C 10.294591 9.331481 8.370360 2.436388 5.385378 26 C 11.290500 10.497965 9.456706 3.715767 4.829081 27 C 12.609328 11.719675 10.723703 4.856651 3.506385 28 C 13.016546 11.902435 11.022958 5.057337 2.591653 29 C 12.170099 10.893299 10.112868 4.213149 3.509165 30 C 10.800826 9.571887 8.762049 2.828604 4.830296 31 C 14.420515 13.253686 12.404927 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588493 14.014620 34 H 4.277651 4.211282 3.686122 5.762604 13.109369 35 H 6.717971 5.603380 6.057387 7.740389 14.272629 36 H 6.272698 4.752951 4.177880 2.555496 9.723020 37 H 9.182672 8.872567 7.665643 3.341612 7.708175 38 H 11.137336 10.558512 9.431902 4.075381 5.628036 39 H 13.407430 12.625553 11.581717 5.820453 3.487425 40 H 12.668303 11.238222 10.563720 4.851493 3.491760 41 H 10.205718 8.824092 8.119711 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786076 11.992081 43 H 3.978746 3.228537 2.077084 4.578321 11.842973 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769658 2.560709 1.565043 0.000000 16 C 4.338629 3.967126 3.593589 2.566605 1.398186 17 C 4.837180 4.968768 4.736347 3.837539 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064020 5.561361 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523018 3.577738 2.567447 3.604796 23 C 8.823936 7.182666 5.640562 4.728964 5.828514 24 C 9.024812 7.610189 5.689053 4.789557 5.745719 25 C 10.388014 9.035294 7.007979 6.158270 7.019679 26 C 11.497058 10.004202 8.128188 7.292209 8.227066 27 C 12.762676 11.326781 9.363271 8.551486 9.422402 28 C 13.026411 11.765654 9.620933 8.834878 9.575754 29 C 12.065292 10.961038 8.701245 7.931405 8.566805 30 C 10.722111 9.590843 7.360337 6.558349 7.236956 31 C 14.399843 13.173549 10.993111 10.229284 10.929362 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483174 3.737011 3.829954 2.795546 2.180507 35 H 6.035773 6.692344 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665981 37 H 9.650099 7.900613 6.552522 5.674572 6.790134 38 H 11.470703 9.839938 8.172686 7.338900 8.365205 39 H 13.631155 12.112315 10.244825 9.439310 10.353813 40 H 12.455327 11.501174 9.152770 8.425728 8.940021 41 H 10.015943 9.046882 6.723194 5.946542 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670940 4.970330 4.256547 2.987649 22 C 4.474624 5.641425 6.060496 5.462006 4.277784 23 C 6.407859 7.592265 8.189997 7.757750 6.643657 24 C 6.517470 7.594289 7.959665 7.360602 6.286520 25 C 7.820774 8.806685 9.051018 8.393183 7.398455 26 C 8.937057 9.957540 10.296024 9.709522 8.708156 27 C 10.161834 11.118431 11.365230 10.735938 9.791813 28 C 10.402958 11.258906 11.334123 10.610908 9.747324 29 C 9.468059 10.261423 10.221462 9.425542 8.602034 30 C 8.144008 8.995802 9.024503 8.245402 7.352393 31 C 11.762121 12.569402 12.582952 11.841184 11.030542 32 H 4.994004 5.232320 5.484341 5.383682 5.082660 33 H 4.294103 5.439468 6.345962 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682006 37 H 7.263319 8.452355 9.129296 8.769137 7.671560 38 H 8.978564 10.067110 10.544756 10.047114 9.003638 39 H 11.041024 12.020807 12.328432 11.742696 10.788424 40 H 9.887682 10.583955 10.403017 9.542590 8.809221 41 H 7.483446 8.268536 8.183009 7.328566 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216438 4.264430 2.793727 29 C 6.470386 5.546248 4.968856 3.756113 2.421038 30 C 5.104669 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743757 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860509 10.016239 11.359708 33 H 4.653271 5.286626 6.634087 7.234619 8.680100 34 H 3.870446 4.582421 6.217932 6.558620 7.926476 35 H 6.000603 7.046102 9.119512 8.855530 9.882838 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209232 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950941 6.187928 5.914539 4.624443 3.405366 41 H 4.472444 3.771626 4.066813 2.666870 2.148453 42 H 2.698382 3.901782 6.112920 5.920508 7.114290 43 H 2.777341 3.505472 5.240654 5.412073 6.726016 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500420 13.749542 13.964537 12.959598 11.630843 33 H 9.535350 10.886250 11.441269 10.746808 9.377305 34 H 8.927081 10.207532 10.589843 9.768860 8.424970 35 H 11.122169 12.143740 12.059169 10.931338 9.791077 36 H 6.254356 7.325166 7.312272 6.219063 4.920526 37 H 2.886674 4.220066 5.268319 5.306644 4.317282 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320597 9.469717 9.576154 8.553786 7.267134 43 H 7.738689 8.987930 9.342322 8.528648 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859952 4.163398 0.000000 34 H 11.975933 5.211652 3.837771 0.000000 35 H 13.263209 6.136678 7.332019 4.263156 0.000000 36 H 8.629115 6.780611 5.430800 4.509919 5.818790 37 H 6.600100 10.702228 7.246457 6.963593 10.042287 38 H 4.577257 12.504116 9.267401 8.838250 11.399828 39 H 2.671444 14.637279 11.605950 11.018120 13.107277 40 H 2.674208 13.299232 11.374068 10.289247 11.054639 41 H 4.595268 10.878923 8.945071 7.879071 8.937688 42 H 10.898833 4.583464 3.831372 4.534612 6.143607 43 H 10.716419 5.131479 2.763153 4.512170 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611110 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541644 6.332075 4.959925 4.304430 0.000000 41 H 4.109042 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088570 8.495615 10.404711 8.888841 43 H 3.319246 6.071368 7.702992 9.812188 9.057411 41 42 43 41 H 0.000000 42 H 6.523310 0.000000 43 H 6.685869 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277192705 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000021 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2023 767. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2482 1735. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000850 0.000000132 0.000000267 2 9 -0.000001274 -0.000001448 0.000000634 3 9 -0.000001303 -0.000000029 -0.000000530 4 8 0.000000070 -0.000000018 0.000000055 5 1 0.000000061 -0.000000363 0.000000319 6 7 -0.000000901 0.000000242 -0.000000556 7 7 -0.000001244 0.000000290 -0.000000743 8 7 -0.000000738 0.000000336 -0.000000625 9 7 0.000000390 0.000000169 0.000000021 10 7 0.000001731 0.000000443 0.000000349 11 6 -0.000001272 0.000000203 -0.000000683 12 6 -0.000000439 0.000000334 -0.000000442 13 6 -0.000000539 0.000000436 -0.000000553 14 6 -0.000000353 0.000000013 -0.000000147 15 6 -0.000000838 -0.000000433 -0.000000021 16 6 -0.000000823 -0.000000749 0.000000275 17 6 -0.000001259 -0.000001074 0.000000371 18 6 -0.000001689 -0.000001111 0.000000202 19 6 -0.000001748 -0.000000774 -0.000000143 20 6 -0.000001248 -0.000000379 -0.000000184 21 6 -0.000000167 0.000000065 -0.000000179 22 6 0.000000338 0.000000071 0.000000100 23 6 0.000001266 0.000000172 0.000000348 24 6 0.000000910 0.000000195 0.000000244 25 6 0.000001102 0.000000276 0.000000245 26 6 0.000001625 0.000000328 0.000000413 27 6 0.000001785 0.000000415 0.000000457 28 6 0.000001427 0.000000341 0.000000311 29 6 0.000000896 0.000000264 0.000000179 30 6 0.000000752 0.000000210 0.000000104 31 6 0.000001607 0.000000403 0.000000334 32 1 -0.000001679 0.000000146 -0.000000817 33 1 -0.000000077 0.000000359 -0.000000324 34 1 -0.000000525 -0.000000764 0.000000403 35 1 -0.000002011 -0.000001418 0.000000316 36 1 -0.000000483 0.000000105 -0.000000270 37 1 0.000001643 0.000000201 0.000000515 38 1 0.000001916 0.000000333 0.000000519 39 1 0.000002204 0.000000431 0.000000567 40 1 0.000000616 0.000000268 0.000000041 41 1 0.000000329 0.000000178 -0.000000010 42 1 -0.000000772 0.000000525 -0.000000753 43 1 -0.000000136 0.000000678 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 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 0.000000013 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= 1.18D-11 DEPred=-2.08D-12 R=-5.69D+00 Trust test=-5.69D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.72117579D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 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0.00000 0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00000 -0.00000 0.09491 D46 -3.03436 0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00000 -0.00000 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00000 -0.00000 2.22541 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 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0.05688 D81 0.06756 -0.00000 0.00000 -0.00002 -0.00002 0.06754 D82 -3.07371 -0.00000 0.00000 -0.00002 -0.00002 -3.07373 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D90 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.574287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197585 5.351219 7.723074 2 9 0 -0.351444 7.412389 1.488954 3 9 0 2.969389 10.153668 4.811159 4 8 0 2.744503 5.923782 5.048024 5 1 0 1.798217 5.735785 4.992920 6 7 0 5.145897 6.096525 1.610931 7 7 0 4.904096 8.155169 2.515772 8 7 0 4.750341 7.200305 3.458160 9 7 0 1.890981 7.721232 8.747829 10 7 0 -0.116462 9.160990 15.935329 11 6 0 5.139596 7.442890 1.429932 12 6 0 4.892687 5.982993 2.900739 13 6 0 4.428731 7.546258 4.818430 14 6 0 2.933033 7.315287 5.139482 15 6 0 2.023392 8.094936 4.132477 16 6 0 1.200374 7.391783 3.247524 17 6 0 0.433759 8.101277 2.335456 18 6 0 0.406885 9.497972 2.325295 19 6 0 1.252951 10.178779 3.177283 20 6 0 2.057618 9.486813 4.038908 21 6 0 2.582352 7.838042 6.474528 22 6 0 2.215818 7.116936 7.596726 23 6 0 1.756138 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061408 6.429075 12.131476 27 6 0 0.705785 6.899093 13.385335 28 6 0 0.549584 8.275699 13.592401 29 6 0 0.753421 9.173305 12.535713 30 6 0 1.108312 8.692877 11.286398 31 6 0 0.182255 8.764377 14.884820 32 1 0 5.319719 7.913511 0.472836 33 1 0 4.804475 5.067714 3.467806 34 1 0 1.182468 6.309113 3.206037 35 1 0 -0.322596 9.997905 1.688771 36 1 0 2.599812 8.915537 6.602660 37 1 0 1.593524 4.616947 9.948375 38 1 0 1.182662 5.360137 11.993174 39 1 0 0.549766 6.207024 14.205484 40 1 0 0.632169 10.238556 12.699468 41 1 0 1.267609 9.378798 10.462040 42 1 0 4.684206 8.594216 4.960699 43 1 0 5.018561 6.927912 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043452 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653949 5.607054 4.196444 4.772310 7 N 6.504101 5.406180 3.606369 4.006898 4.651469 8 N 5.303318 5.472748 3.704693 2.860169 3.635292 9 N 2.600210 7.603626 4.751535 4.200939 4.248524 10 N 9.343998 14.553713 11.586848 11.713157 11.624730 11 C 7.254940 5.491442 4.846732 4.597254 5.174350 12 C 5.560362 5.615801 4.974265 3.037932 3.743538 13 C 4.270031 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633507 2.789473 2.479143 17 C 6.300819 1.344499 4.095220 4.176008 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631968 4.189152 2.863390 2.976873 23 C 1.686710 8.355095 6.609419 4.428839 4.357954 24 C 2.559289 8.494375 6.074201 4.894456 4.864182 25 C 3.990160 9.714678 7.077527 6.353435 6.299853 26 C 4.678321 10.780832 8.432083 7.298180 7.209891 27 C 6.056614 11.954291 9.446303 8.638192 8.542794 28 C 6.761471 12.167604 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095700 8.401743 8.354752 30 C 5.005045 9.988015 6.893928 7.018712 6.987720 31 C 8.185463 13.474492 10.544045 10.554461 10.470597 32 H 8.299338 5.783226 5.418800 5.614544 6.129814 33 H 4.998355 5.999738 5.571271 2.733756 3.436550 34 H 4.727753 2.553131 4.533223 2.445680 1.975045 35 H 8.022207 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119167 7.677192 5.200578 5.084313 38 H 4.389066 10.812208 8.817690 7.140879 7.037299 39 H 6.743096 12.805281 10.473009 9.421049 9.308708 40 H 7.148502 11.603031 8.227711 9.034590 9.001417 41 H 4.958647 9.327613 5.952221 6.590138 6.592752 42 H 4.932649 6.229567 2.322682 3.301710 4.062094 43 H 3.922625 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565081 14.363224 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369096 15 C 4.483512 3.303910 2.948105 4.632350 12.042539 16 C 4.463550 3.851724 3.561362 5.553272 12.878064 17 C 5.171867 4.474296 4.550285 6.586840 13.652189 18 C 5.876937 4.697266 5.042645 6.827026 13.624260 19 C 5.854339 4.226519 4.602384 6.121895 12.871632 20 C 5.189084 3.492229 3.579965 5.031797 12.097835 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841306 4.853709 1.340050 8.896628 23 C 8.464713 7.974434 6.819446 2.304577 7.768996 24 C 8.872235 8.023580 7.007090 1.339337 6.856053 25 C 10.294593 9.331484 8.370364 2.436388 5.385378 26 C 11.290505 10.497972 9.456714 3.715767 4.829081 27 C 12.609334 11.719682 10.723711 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893297 10.112867 4.213148 3.509165 30 C 10.800824 9.571886 8.762047 2.828603 4.830296 31 C 14.420517 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014623 34 H 4.277654 4.211283 3.686124 5.762598 13.109359 35 H 6.717978 5.603384 6.057391 7.740379 14.272608 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872570 7.665646 3.341613 7.708177 38 H 11.137345 10.558524 9.431915 4.075383 5.628036 39 H 13.407438 12.625563 11.581728 5.820453 3.487425 40 H 12.668299 11.238218 10.563716 4.851492 3.491760 41 H 10.205713 8.824086 8.119705 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992087 43 H 3.978746 3.228538 2.077084 4.578326 11.842980 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968773 4.736348 3.837539 2.399219 18 C 5.236754 5.727882 5.118608 4.366369 2.801340 19 C 5.064024 5.561365 4.439494 3.856486 2.418341 20 C 4.525811 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577741 2.567447 3.604793 23 C 8.823938 7.182669 5.640567 4.728964 5.828510 24 C 9.024814 7.610191 5.689058 4.789557 5.745715 25 C 10.388016 9.035297 7.007983 6.158270 7.019673 26 C 11.497064 10.004209 8.128199 7.292210 8.227059 27 C 12.762682 11.326788 9.363280 8.551487 9.422394 28 C 13.026413 11.765657 9.620938 8.834877 9.575748 29 C 12.065290 10.961037 8.701244 7.931404 8.566801 30 C 10.722110 9.590841 7.360335 6.558348 7.236953 31 C 14.399846 13.173552 10.993115 10.229284 10.929356 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483175 3.737015 3.829956 2.795546 2.180507 35 H 6.035780 6.692350 6.195194 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552526 5.674573 6.790130 38 H 11.470713 9.839949 8.172701 7.338903 8.365196 39 H 13.631164 12.112325 10.244838 9.439311 10.353804 40 H 12.455323 11.501170 9.152765 8.425726 8.940019 41 H 10.015937 9.046876 6.723187 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474620 5.641420 6.060491 5.462002 4.277781 23 C 6.407851 7.592256 8.189988 7.757743 6.643653 24 C 6.517462 7.594279 7.959654 7.360595 6.286516 25 C 7.820765 8.806673 9.051006 8.393174 7.398449 26 C 8.937042 9.957520 10.296005 9.709507 8.708149 27 C 10.161819 11.118411 11.365209 10.735923 9.791805 28 C 10.402948 11.258892 11.334107 10.610896 9.747317 29 C 9.468054 10.261416 10.221454 9.425535 8.602029 30 C 8.144005 8.995797 9.024497 8.245397 7.352389 31 C 11.762110 12.569387 12.582936 11.841171 11.030535 32 H 4.994006 5.232323 5.484346 5.383686 5.082662 33 H 4.294107 5.439474 6.345968 6.230627 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854258 4.841901 3.891403 2.682006 37 H 7.263311 8.452345 9.129286 8.769130 7.671557 38 H 8.978546 10.067085 10.544732 10.047098 9.003630 39 H 11.041007 12.020782 12.328407 11.742679 10.788415 40 H 9.887680 10.583953 10.403013 9.542586 8.809218 41 H 7.483448 8.268538 8.183011 7.328565 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359710 33 H 4.653271 5.286627 6.634090 7.234621 8.680103 34 H 3.870444 4.582417 6.217925 6.558613 7.926467 35 H 6.000600 7.046095 9.119501 8.855517 9.882823 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746347 2.166696 39 H 8.158388 6.875999 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112926 5.920514 7.114296 43 H 2.777341 3.505476 5.240662 5.412080 6.726023 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500426 13.749547 13.964539 12.959597 11.630841 33 H 9.535357 10.886257 11.441272 10.746807 9.377303 34 H 8.927067 10.207518 10.589834 9.768856 8.424967 35 H 11.122145 12.143715 12.059150 10.931328 9.791069 36 H 6.254357 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320610 9.469729 9.576160 8.553786 7.267133 43 H 7.738704 8.987944 9.342329 8.528648 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975923 5.211653 3.837776 0.000000 35 H 13.263189 6.136685 7.332025 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702229 7.246459 6.963585 10.042275 38 H 4.577257 12.504125 9.267413 8.838231 11.399799 39 H 2.671444 14.637287 11.605960 11.018102 13.107246 40 H 2.674208 13.299228 11.374064 10.289247 11.054635 41 H 4.595268 10.878918 8.945065 7.879074 8.937690 42 H 10.898839 4.583465 3.831372 4.534613 6.143608 43 H 10.716426 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109038 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495633 10.404726 8.888836 43 H 3.319245 6.071376 7.703015 9.812208 9.057405 41 42 43 41 H 0.000000 42 H 6.523302 0.000000 43 H 6.685859 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278423293 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000019 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2138. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2302 2124. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1778 1275. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000905 0.000000095 0.000000277 2 9 -0.000001273 -0.000001447 0.000000645 3 9 -0.000001287 -0.000000014 -0.000000516 4 8 0.000000030 -0.000000099 0.000000079 5 1 0.000000122 -0.000000343 0.000000327 6 7 -0.000000798 0.000000234 -0.000000528 7 7 -0.000001252 0.000000271 -0.000000747 8 7 -0.000000721 0.000000364 -0.000000544 9 7 0.000000429 0.000000134 0.000000073 10 7 0.000001735 0.000000452 0.000000375 11 6 -0.000001321 0.000000217 -0.000000733 12 6 -0.000000539 0.000000310 -0.000000497 13 6 -0.000000466 0.000000416 -0.000000546 14 6 -0.000000346 0.000000011 -0.000000159 15 6 -0.000000834 -0.000000354 -0.000000039 16 6 -0.000000850 -0.000000763 0.000000249 17 6 -0.000001292 -0.000001129 0.000000346 18 6 -0.000001714 -0.000001107 0.000000183 19 6 -0.000001661 -0.000000736 -0.000000070 20 6 -0.000001307 -0.000000401 -0.000000238 21 6 -0.000000195 0.000000077 -0.000000098 22 6 0.000000288 0.000000132 0.000000001 23 6 0.000001201 0.000000192 0.000000381 24 6 0.000000923 0.000000197 0.000000202 25 6 0.000001100 0.000000231 0.000000263 26 6 0.000001636 0.000000318 0.000000424 27 6 0.000001804 0.000000347 0.000000435 28 6 0.000001427 0.000000369 0.000000316 29 6 0.000000898 0.000000292 0.000000123 30 6 0.000000724 0.000000256 0.000000135 31 6 0.000001595 0.000000397 0.000000318 32 1 -0.000001674 0.000000146 -0.000000810 33 1 -0.000000077 0.000000376 -0.000000332 34 1 -0.000000512 -0.000000767 0.000000401 35 1 -0.000002011 -0.000001412 0.000000296 36 1 -0.000000473 0.000000085 -0.000000278 37 1 0.000001651 0.000000218 0.000000515 38 1 0.000001928 0.000000353 0.000000524 39 1 0.000002211 0.000000430 0.000000570 40 1 0.000000614 0.000000262 0.000000039 41 1 0.000000326 0.000000174 -0.000000003 42 1 -0.000000793 0.000000515 -0.000000738 43 1 -0.000000153 0.000000699 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002211 RMS 0.000000773 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 0.000000010 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= -2.14D-11 DEPred=-1.57D-12 R= 1.36D+01 Trust test= 1.36D+01 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.65818858D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 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1.02222 D45 0.09491 0.00000 0.00000 0.00000 0.00000 0.09492 D46 -3.03436 -0.00000 0.00000 0.00000 0.00000 -3.03436 D47 -1.95968 0.00000 0.00000 0.00000 0.00000 -1.95968 D48 1.19423 0.00000 0.00000 0.00000 0.00000 1.19423 D49 2.22541 0.00000 0.00000 0.00000 0.00000 2.22541 D50 -0.90387 0.00000 0.00000 0.00000 0.00000 -0.90386 D51 -3.10682 0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 -0.00000 -0.00000 -0.02302 D54 3.05273 -0.00000 0.00000 -0.00000 -0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 -0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 -0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 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0.00001 0.06756 D82 -3.07373 0.00000 0.00000 0.00001 0.00001 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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 0.000011 0.000004 NO Predicted change in Energy=-8.458362D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197578 5.351219 7.723073 2 9 0 -0.351438 7.412395 1.488944 3 9 0 2.969389 10.153668 4.811160 4 8 0 2.744495 5.923782 5.048024 5 1 0 1.798209 5.735786 4.992918 6 7 0 5.145897 6.096524 1.610934 7 7 0 4.904099 8.155166 2.515777 8 7 0 4.750340 7.200302 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116454 9.160988 15.935333 11 6 0 5.139600 7.442889 1.429937 12 6 0 4.892683 5.982990 2.900741 13 6 0 4.428727 7.546254 4.818433 14 6 0 2.933027 7.315287 5.139482 15 6 0 2.023391 8.094938 4.132474 16 6 0 1.200375 7.391786 3.247519 17 6 0 0.433765 8.101282 2.335448 18 6 0 0.406893 9.497976 2.325287 19 6 0 1.252957 10.178782 3.177278 20 6 0 2.057620 9.486814 4.038906 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061425 6.429076 12.131481 27 6 0 0.705805 6.899093 13.385341 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753407 9.173304 12.535711 30 6 0 1.108296 8.692876 11.286396 31 6 0 0.182261 8.764375 14.884823 32 1 0 5.319726 7.913511 0.472842 33 1 0 4.804467 5.067711 3.467807 34 1 0 1.182467 6.309116 3.206031 35 1 0 -0.322583 9.997911 1.688759 36 1 0 2.599806 8.915537 6.602659 37 1 0 1.593518 4.616948 9.948375 38 1 0 1.182694 5.360139 11.993182 39 1 0 0.549800 6.207025 14.205493 40 1 0 0.632144 10.238553 12.699464 41 1 0 1.267579 9.378796 10.462035 42 1 0 4.684204 8.594212 4.960704 43 1 0 5.018555 6.927906 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653944 5.607054 4.196445 4.772312 7 N 6.504100 5.406178 3.606369 4.006899 4.651472 8 N 5.303316 5.472745 3.704693 2.860170 3.635293 9 N 2.600210 7.603633 4.751535 4.200939 4.248524 10 N 9.343997 14.553727 11.586849 11.713157 11.624731 11 C 7.254939 5.491439 4.846732 4.597256 5.174353 12 C 5.560361 5.615797 4.974265 3.037933 3.743539 13 C 4.270028 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176008 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631973 4.189152 2.863390 2.976874 23 C 1.686710 8.355103 6.609419 4.428839 4.357956 24 C 2.559288 8.494384 6.074201 4.894456 4.864183 25 C 3.990160 9.714689 7.077528 6.353435 6.299854 26 C 4.678320 10.780849 8.432083 7.298179 7.209895 27 C 6.056614 11.954309 9.446303 8.638191 8.542797 28 C 6.761471 12.167616 9.300132 9.129927 9.053251 29 C 6.313117 11.240666 8.095702 8.401743 8.354751 30 C 5.005044 9.988019 6.893929 7.018712 6.987719 31 C 8.185463 13.474505 10.544046 10.554461 10.470598 32 H 8.299338 5.783224 5.418800 5.614546 6.129817 33 H 4.998354 5.999733 5.571271 2.733757 3.436550 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119176 7.677192 5.200578 5.084314 38 H 4.389065 10.812231 8.817689 7.140878 7.037305 39 H 6.743096 12.805303 10.473008 9.421049 9.308712 40 H 7.148502 11.603033 8.227713 9.034590 9.001415 41 H 4.958647 9.327611 5.952224 6.590138 6.592748 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922620 6.719988 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878072 17 C 5.171863 4.474295 4.550283 6.586846 13.652201 18 C 5.876932 4.697263 5.042642 6.827033 13.624273 19 C 5.854336 4.226516 4.602382 6.121900 12.871642 20 C 5.189082 3.492228 3.579964 5.031800 12.097840 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853707 1.340050 8.896628 23 C 8.464713 7.974432 6.819444 2.304578 7.768995 24 C 8.872234 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331481 8.370361 2.436388 5.385378 26 C 11.290501 10.497967 9.456708 3.715767 4.829081 27 C 12.609330 11.719677 10.723705 4.856651 3.506385 28 C 13.016547 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893298 10.112868 4.213149 3.509165 30 C 10.800825 9.571887 8.762048 2.828604 4.830296 31 C 14.420515 13.253687 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588493 14.014620 34 H 4.277652 4.211282 3.686122 5.762603 13.109367 35 H 6.717972 5.603381 6.057388 7.740387 14.272624 36 H 6.272698 4.752951 4.177880 2.555496 9.723020 37 H 9.182672 8.872568 7.665644 3.341613 7.708175 38 H 11.137339 10.558515 9.431906 4.075382 5.628036 39 H 13.407432 12.625556 11.581720 5.820453 3.487425 40 H 12.668302 11.238220 10.563719 4.851493 3.491760 41 H 10.205717 8.824090 8.119709 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992082 43 H 3.978746 3.228537 2.077084 4.578322 11.842974 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769659 2.560710 1.565043 0.000000 16 C 4.338630 3.967127 3.593589 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837539 2.399219 18 C 5.236750 5.727878 5.118607 4.366369 2.801340 19 C 5.064020 5.561362 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182667 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689054 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497059 10.004204 8.128191 7.292209 8.227064 27 C 12.762677 11.326783 9.363273 8.551487 9.422400 28 C 13.026411 11.765655 9.620934 8.834877 9.575753 29 C 12.065291 10.961038 8.701245 7.931405 8.566804 30 C 10.722111 9.590843 7.360336 6.558349 7.236955 31 C 14.399844 13.173549 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483174 3.737012 3.829955 2.795546 2.180507 35 H 6.035774 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900614 6.552523 5.674573 6.790133 38 H 11.470706 9.839941 8.172690 7.338901 8.365203 39 H 13.631158 12.112318 10.244829 9.439310 10.353811 40 H 12.455326 11.501173 9.152769 8.425727 8.940021 41 H 10.015941 9.046880 6.723192 5.946542 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670940 4.970329 4.256547 2.987648 22 C 4.474623 5.641424 6.060495 5.462005 4.277783 23 C 6.407857 7.592263 8.189995 7.757748 6.643656 24 C 6.517468 7.594286 7.959662 7.360600 6.286519 25 C 7.820772 8.806682 9.051015 8.393181 7.398453 26 C 8.937053 9.957535 10.296019 9.709518 8.708154 27 C 10.161830 11.118426 11.365225 10.735934 9.791811 28 C 10.402955 11.258902 11.334119 10.610905 9.747322 29 C 9.468058 10.261421 10.221461 9.425541 8.602033 30 C 8.144008 8.995801 9.024502 8.245401 7.352392 31 C 11.762118 12.569398 12.582948 11.841181 11.030541 32 H 4.994004 5.232321 5.484342 5.383682 5.082660 33 H 4.294104 5.439469 6.345963 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263317 8.452353 9.129293 8.769136 7.671560 38 H 8.978559 10.067103 10.544750 10.047110 9.003636 39 H 11.041020 12.020800 12.328426 11.742692 10.788422 40 H 9.887682 10.583955 10.403016 9.542590 8.809221 41 H 7.483447 8.268537 8.183010 7.328566 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811436 9.860510 10.016240 11.359708 33 H 4.653271 5.286627 6.634088 7.234620 8.680101 34 H 3.870446 4.582420 6.217930 6.558618 7.926474 35 H 6.000602 7.046100 9.119509 8.855527 9.882834 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112921 5.920509 7.114292 43 H 2.777341 3.505473 5.240656 5.412074 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749543 13.964537 12.959597 11.630843 33 H 9.535352 10.886252 11.441269 10.746808 9.377304 34 H 8.927077 10.207528 10.589841 9.768859 8.424969 35 H 11.122163 12.143734 12.059165 10.931336 9.791076 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268319 5.306644 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320600 9.469720 9.576155 8.553786 7.267134 43 H 7.738693 8.987933 9.342324 8.528648 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975930 5.211652 3.837772 0.000000 35 H 13.263204 6.136679 7.332020 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818789 37 H 6.600100 10.702228 7.246458 6.963591 10.042284 38 H 4.577257 12.504118 9.267404 8.838245 11.399820 39 H 2.671444 14.637281 11.605953 11.018115 13.107269 40 H 2.674208 13.299231 11.374066 10.289247 11.054639 41 H 4.595268 10.878921 8.945069 7.879072 8.937689 42 H 10.898835 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495619 10.404715 8.888839 43 H 3.319246 6.071370 7.702998 9.812194 9.057409 41 42 43 41 H 0.000000 42 H 6.523308 0.000000 43 H 6.685866 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168472 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277508147 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000013 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1697 176. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 3340 2671. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000853 0.000000139 0.000000298 2 9 -0.000001281 -0.000001456 0.000000626 3 9 -0.000001287 -0.000000011 -0.000000515 4 8 0.000000049 -0.000000029 0.000000061 5 1 0.000000082 -0.000000363 0.000000318 6 7 -0.000000879 0.000000234 -0.000000553 7 7 -0.000001248 0.000000278 -0.000000733 8 7 -0.000000731 0.000000337 -0.000000620 9 7 0.000000402 0.000000135 0.000000005 10 7 0.000001729 0.000000447 0.000000361 11 6 -0.000001282 0.000000213 -0.000000697 12 6 -0.000000462 0.000000337 -0.000000436 13 6 -0.000000520 0.000000430 -0.000000545 14 6 -0.000000362 0.000000030 -0.000000117 15 6 -0.000000826 -0.000000461 -0.000000016 16 6 -0.000000817 -0.000000735 0.000000278 17 6 -0.000001269 -0.000001111 0.000000373 18 6 -0.000001735 -0.000001193 0.000000155 19 6 -0.000001726 -0.000000564 -0.000000125 20 6 -0.000001235 -0.000000482 -0.000000170 21 6 -0.000000186 0.000000053 -0.000000135 22 6 0.000000338 0.000000104 0.000000068 23 6 0.000001262 0.000000167 0.000000319 24 6 0.000000919 0.000000216 0.000000217 25 6 0.000001102 0.000000268 0.000000247 26 6 0.000001620 0.000000318 0.000000441 27 6 0.000001779 0.000000465 0.000000466 28 6 0.000001418 0.000000355 0.000000343 29 6 0.000000889 0.000000232 0.000000217 30 6 0.000000743 0.000000241 0.000000123 31 6 0.000001632 0.000000366 0.000000234 32 1 -0.000001678 0.000000147 -0.000000820 33 1 -0.000000076 0.000000364 -0.000000329 34 1 -0.000000524 -0.000000761 0.000000402 35 1 -0.000002017 -0.000001404 0.000000307 36 1 -0.000000480 0.000000079 -0.000000276 37 1 0.000001645 0.000000210 0.000000514 38 1 0.000001914 0.000000335 0.000000515 39 1 0.000002203 0.000000433 0.000000550 40 1 0.000000623 0.000000256 0.000000032 41 1 0.000000334 0.000000175 -0.000000010 42 1 -0.000000775 0.000000517 -0.000000753 43 1 -0.000000142 0.000000688 -0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002203 RMS 0.000000773 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 0.000000021 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 Trust test= 0.00D+00 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-5.54481750D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 -0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09584 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 -0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 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0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00001 -0.00001 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00001 -0.00001 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22540 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00000 -0.00000 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00003 -0.00003 -3.08504 D80 0.05689 -0.00000 0.00000 -0.00003 -0.00003 0.05687 D81 0.06756 -0.00000 0.00000 -0.00003 -0.00003 0.06753 D82 -3.07372 -0.00000 0.00000 -0.00003 -0.00003 -3.07375 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.149653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197590 5.351219 7.723075 2 9 0 -0.351449 7.412382 1.488962 3 9 0 2.969386 10.153668 4.811158 4 8 0 2.744510 5.923782 5.048025 5 1 0 1.798224 5.735782 4.992920 6 7 0 5.145898 6.096529 1.610928 7 7 0 4.904094 8.155172 2.515769 8 7 0 4.750343 7.200309 3.458157 9 7 0 1.890983 7.721232 8.747829 10 7 0 -0.116466 9.160991 15.935326 11 6 0 5.139593 7.442894 1.429929 12 6 0 4.892690 5.982996 2.900737 13 6 0 4.428733 7.546261 4.818428 14 6 0 2.933036 7.315287 5.139483 15 6 0 2.023392 8.094934 4.132479 16 6 0 1.200374 7.391779 3.247528 17 6 0 0.433755 8.101272 2.335462 18 6 0 0.406878 9.497966 2.325301 19 6 0 1.252945 10.178776 3.177287 20 6 0 2.057615 9.486811 4.038909 21 6 0 2.582356 7.838042 6.474529 22 6 0 2.215822 7.116935 7.596726 23 6 0 1.756141 5.499255 9.344247 24 6 0 1.640009 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067665 26 6 0 1.061391 6.429075 12.131471 27 6 0 0.705766 6.899093 13.385329 28 6 0 0.549582 8.275700 13.592399 29 6 0 0.753436 9.173307 12.535715 30 6 0 1.108328 8.692878 11.286401 31 6 0 0.182252 8.764378 14.884818 32 1 0 5.319713 7.913515 0.472833 33 1 0 4.804481 5.067718 3.467804 34 1 0 1.182469 6.309109 3.206041 35 1 0 -0.322605 9.997897 1.688778 36 1 0 2.599815 8.915536 6.602660 37 1 0 1.593529 4.616947 9.948375 38 1 0 1.182631 5.360135 11.993166 39 1 0 0.549733 6.207023 14.205475 40 1 0 0.632197 10.238558 12.699473 41 1 0 1.267638 9.378800 10.462046 42 1 0 4.684207 8.594220 4.960697 43 1 0 5.018566 6.927916 5.499758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043448 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439572 4.574098 0.966353 0.000000 6 N 6.826884 5.653951 5.607054 4.196444 4.772308 7 N 6.504103 5.406182 3.606368 4.006897 4.651468 8 N 5.303320 5.472749 3.704693 2.860169 3.635291 9 N 2.600210 7.603621 4.751534 4.200939 4.248524 10 N 9.343998 14.553703 11.586846 11.713156 11.624730 11 C 7.254941 5.491445 4.846731 4.597254 5.174349 12 C 5.560364 5.615803 4.974264 3.037932 3.743537 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522245 3.618553 2.365142 2.464171 2.521241 16 C 5.018849 2.345450 3.633507 2.789473 2.479142 17 C 6.300815 1.344499 4.095220 4.176008 3.810433 18 C 7.038332 2.371536 3.629859 5.064834 4.817267 19 C 6.697899 3.616276 2.369882 4.881537 4.830533 20 C 5.540378 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800369 2.877276 2.392822 2.688777 22 C 1.770325 6.631964 4.189152 2.863390 2.976874 23 C 1.686710 8.355088 6.609419 4.428839 4.357954 24 C 2.559288 8.494368 6.074200 4.894456 4.864182 25 C 3.990160 9.714671 7.077527 6.353435 6.299853 26 C 4.678321 10.780817 8.432083 7.298179 7.209888 27 C 6.056615 11.954277 9.446303 8.638191 8.542791 28 C 6.761471 12.167595 9.300130 9.129927 9.053250 29 C 6.313117 11.240658 8.095698 8.401744 8.354754 30 C 5.005045 9.988014 6.893926 7.018712 6.987723 31 C 8.185463 13.474483 10.544044 10.554461 10.470597 32 H 8.299339 5.783229 5.418799 5.614543 6.129812 33 H 4.998358 5.999740 5.571271 2.733757 3.436549 34 H 4.727750 2.553131 4.533223 2.445681 1.975043 35 H 8.022203 2.593386 4.539904 6.106566 5.794903 36 H 3.757855 6.092564 2.208853 3.374674 3.653033 37 H 2.419919 9.119160 7.677191 5.200578 5.084312 38 H 4.389066 10.812188 8.817692 7.140879 7.037294 39 H 6.743096 12.805262 10.473009 9.421049 9.308704 40 H 7.148502 11.603034 8.227708 9.034590 9.001421 41 H 4.958648 9.327620 5.952219 6.590139 6.592757 42 H 4.932652 6.229568 2.322681 3.301710 4.062094 43 H 3.922629 6.719990 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363224 13.535503 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523677 12 C 1.319322 2.206055 1.346414 6.798544 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118235 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483513 3.303910 2.948106 4.632348 12.042536 16 C 4.463551 3.851725 3.561363 5.553269 12.878058 17 C 5.171869 4.474298 4.550286 6.586835 13.652181 18 C 5.876938 4.697267 5.042646 6.827022 13.624251 19 C 5.854340 4.226520 4.602385 6.121892 12.871625 20 C 5.189084 3.492229 3.579965 5.031795 12.097831 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853710 1.340050 8.896628 23 C 8.464715 7.974435 6.819449 2.304577 7.768996 24 C 8.872237 8.023581 7.007092 1.339337 6.856052 25 C 10.294594 9.331485 8.370365 2.436388 5.385378 26 C 11.290510 10.497977 9.456720 3.715767 4.829081 27 C 12.609338 11.719686 10.723716 4.856651 3.506385 28 C 13.016550 11.902439 11.022964 5.057337 2.591653 29 C 12.170097 10.893296 10.112865 4.213148 3.509164 30 C 10.800823 9.571883 8.762045 2.828602 4.830296 31 C 14.420518 13.253690 12.404932 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588495 14.014625 34 H 4.277656 4.211284 3.686126 5.762595 13.109354 35 H 6.717980 5.603385 6.057392 7.740374 14.272597 36 H 6.272697 4.752950 4.177879 2.555495 9.723018 37 H 9.182675 8.872571 7.665649 3.341613 7.708178 38 H 11.137353 10.558531 9.431924 4.075383 5.628036 39 H 13.407444 12.625568 11.581735 5.820453 3.487425 40 H 12.668296 11.238213 10.563712 4.851491 3.491760 41 H 10.205709 8.824081 8.119700 2.464677 5.649777 42 H 4.203875 2.493749 2.050607 4.786082 11.992088 43 H 3.978746 3.228538 2.077084 4.578328 11.842984 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338632 3.967132 3.593591 2.566605 1.398186 17 C 4.837186 4.968775 4.736349 3.837539 2.399219 18 C 5.236755 5.727883 5.118608 4.366369 2.801340 19 C 5.064025 5.561366 4.439494 3.856486 2.418342 20 C 4.525811 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523020 3.577742 2.567447 3.604791 23 C 8.823939 7.182671 5.640570 4.728964 5.828507 24 C 9.024815 7.610193 5.689060 4.789557 5.745712 25 C 10.388017 9.035299 7.007985 6.158270 7.019670 26 C 11.497068 10.004214 8.128205 7.292211 8.227054 27 C 12.762685 11.326793 9.363286 8.551487 9.422389 28 C 13.026414 11.765659 9.620940 8.834877 9.575745 29 C 12.065289 10.961036 8.701242 7.931403 8.566800 30 C 10.722108 9.590840 7.360333 6.558347 7.236952 31 C 14.399847 13.173553 10.993117 10.229283 10.929352 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483177 3.737018 3.829957 2.795546 2.180507 35 H 6.035781 6.692352 6.195195 5.450042 3.885440 36 H 5.947798 5.249886 2.898852 2.193792 2.665980 37 H 9.650102 7.900618 6.552529 5.674572 6.790127 38 H 11.470720 9.839957 8.172711 7.338904 8.365190 39 H 13.631169 12.112331 10.244846 9.439312 10.353798 40 H 12.455320 11.501167 9.152761 8.425724 8.940019 41 H 10.015933 9.046872 6.723180 5.946538 6.502530 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538723 4.670936 4.970326 4.256545 2.987647 22 C 4.474617 5.641416 6.060487 5.462000 4.277780 23 C 6.407847 7.592250 8.189982 7.757739 6.643651 24 C 6.517457 7.594273 7.959648 7.360590 6.286513 25 C 7.820760 8.806667 9.050999 8.393169 7.398446 26 C 8.937033 9.957508 10.295992 9.709499 8.708144 27 C 10.161810 11.118399 11.365197 10.735914 9.791800 28 C 10.402942 11.258884 11.334099 10.610890 9.747314 29 C 9.468052 10.261414 10.221451 9.425532 8.602028 30 C 8.144004 8.995796 9.024495 8.245395 7.352388 31 C 11.762105 12.569379 12.582928 11.841165 11.030531 32 H 4.994007 5.232325 5.484348 5.383687 5.082662 33 H 4.294109 5.439475 6.345969 6.230628 5.234484 34 H 1.083613 2.128457 3.397949 3.870416 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941723 4.854258 4.841900 3.891403 2.682006 37 H 7.263306 8.452339 9.129280 8.769127 7.671554 38 H 8.978534 10.067069 10.544717 10.047087 9.003624 39 H 11.040995 12.020767 12.328392 11.742669 10.788409 40 H 9.887681 10.583955 10.403014 9.542586 8.809217 41 H 7.483452 8.268543 8.183015 7.328567 6.472435 42 H 4.064223 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470383 5.546247 4.968858 3.756113 2.421038 30 C 5.104666 4.162192 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860512 10.016242 11.359711 33 H 4.653271 5.286629 6.634092 7.234624 8.680105 34 H 3.870444 4.582414 6.217920 6.558608 7.926463 35 H 6.000599 7.046091 9.119494 8.855510 9.882815 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941649 38 H 6.209236 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652970 3.404579 40 H 6.950938 6.187926 5.914541 4.624443 3.405366 41 H 4.472439 3.771624 4.066815 2.666870 2.148453 42 H 2.698383 3.901787 6.112928 5.920516 7.114299 43 H 2.777342 3.505478 5.240666 5.412084 6.726027 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500429 13.749550 13.964540 12.959595 11.630839 33 H 9.535363 10.886262 11.441274 10.746806 9.377302 34 H 8.927058 10.207509 10.589829 9.768855 8.424967 35 H 11.122130 12.143700 12.059141 10.931325 9.791068 36 H 6.254358 7.325167 7.312271 6.219060 4.920522 37 H 2.886674 4.220067 5.268322 5.306647 4.317285 38 H 1.084647 2.129298 3.385087 3.875415 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320617 9.469735 9.576162 8.553783 7.267130 43 H 7.738715 8.987953 9.342333 8.528646 7.203491 31 32 33 34 35 31 C 0.000000 32 H 15.323929 0.000000 33 H 12.859957 4.163398 0.000000 34 H 11.975918 5.211654 3.837778 0.000000 35 H 13.263179 6.136687 7.332026 4.263156 0.000000 36 H 8.629113 6.780610 5.430799 4.509918 5.818787 37 H 6.600103 10.702230 7.246462 6.963581 10.042268 38 H 4.577256 12.504131 9.267422 8.838219 11.399780 39 H 2.671444 14.637291 11.605967 11.018091 13.107227 40 H 2.674208 13.299225 11.374061 10.289248 11.054636 41 H 4.595268 10.878914 8.945061 7.879078 8.937695 42 H 10.898841 4.583465 3.831372 4.534614 6.143609 43 H 10.716430 5.131479 2.763152 4.512173 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611115 2.214122 0.000000 39 H 8.327165 4.662698 2.451956 0.000000 40 H 6.541639 6.332078 4.959925 4.304430 0.000000 41 H 4.109035 4.800553 4.301304 4.958711 2.479728 42 H 2.672822 7.088578 8.495644 10.404735 8.888830 43 H 3.319245 6.071380 7.703031 9.812220 9.057399 41 42 43 41 H 0.000000 42 H 6.523294 0.000000 43 H 6.685851 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168468 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5279407540 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1722 197. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2145 389. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000922 0.000000070 0.000000243 2 9 -0.000001265 -0.000001437 0.000000656 3 9 -0.000001313 -0.000000037 -0.000000541 4 8 0.000000030 -0.000000126 0.000000078 5 1 0.000000124 -0.000000338 0.000000329 6 7 -0.000000787 0.000000238 -0.000000501 7 7 -0.000001251 0.000000285 -0.000000770 8 7 -0.000000719 0.000000366 -0.000000526 9 7 0.000000425 0.000000158 0.000000087 10 7 0.000001734 0.000000455 0.000000382 11 6 -0.000001330 0.000000225 -0.000000731 12 6 -0.000000549 0.000000284 -0.000000529 13 6 -0.000000463 0.000000417 -0.000000557 14 6 -0.000000331 0.000000016 -0.000000165 15 6 -0.000000845 -0.000000291 -0.000000056 16 6 -0.000000861 -0.000000784 0.000000248 17 6 -0.000001306 -0.000001116 0.000000324 18 6 -0.000001675 -0.000001021 0.000000227 19 6 -0.000001654 -0.000000924 -0.000000064 20 6 -0.000001323 -0.000000309 -0.000000260 21 6 -0.000000184 0.000000083 -0.000000128 22 6 0.000000280 0.000000131 0.000000007 23 6 0.000001183 0.000000200 0.000000417 24 6 0.000000924 0.000000178 0.000000229 25 6 0.000001099 0.000000229 0.000000265 26 6 0.000001639 0.000000318 0.000000409 27 6 0.000001813 0.000000295 0.000000424 28 6 0.000001429 0.000000377 0.000000316 29 6 0.000000906 0.000000318 0.000000080 30 6 0.000000726 0.000000249 0.000000128 31 6 0.000001579 0.000000414 0.000000365 32 1 -0.000001673 0.000000145 -0.000000804 33 1 -0.000000078 0.000000375 -0.000000330 34 1 -0.000000508 -0.000000774 0.000000402 35 1 -0.000002001 -0.000001423 0.000000300 36 1 -0.000000474 0.000000102 -0.000000277 37 1 0.000001648 0.000000211 0.000000520 38 1 0.000001933 0.000000355 0.000000527 39 1 0.000002212 0.000000426 0.000000582 40 1 0.000000608 0.000000272 0.000000042 41 1 0.000000321 0.000000175 -0.000000005 42 1 -0.000000794 0.000000520 -0.000000734 43 1 -0.000000152 0.000000695 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000022 Search for a local minimum. Step number 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= -1.86D-11 DEPred=-3.15D-12 R= 5.92D+00 Trust test= 5.92D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-6.07786896D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 -0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09584 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 -0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 -0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 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0.00000 0.00003 0.00003 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.128238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197578 5.351219 7.723074 2 9 0 -0.351438 7.412394 1.488943 3 9 0 2.969389 10.153667 4.811160 4 8 0 2.744495 5.923782 5.048024 5 1 0 1.798209 5.735786 4.992918 6 7 0 5.145897 6.096525 1.610934 7 7 0 4.904099 8.155167 2.515777 8 7 0 4.750339 7.200303 3.458163 9 7 0 1.890976 7.721232 8.747830 10 7 0 -0.116453 9.160988 15.935333 11 6 0 5.139600 7.442890 1.429937 12 6 0 4.892683 5.982991 2.900741 13 6 0 4.428726 7.546254 4.818433 14 6 0 2.933027 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132474 16 6 0 1.200375 7.391785 3.247518 17 6 0 0.433765 8.101281 2.335448 18 6 0 0.406894 9.497976 2.325286 19 6 0 1.252958 10.178781 3.177277 20 6 0 2.057620 9.486814 4.038905 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061425 6.429076 12.131482 27 6 0 0.705804 6.899093 13.385341 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753408 9.173304 12.535712 30 6 0 1.108297 8.692876 11.286396 31 6 0 0.182262 8.764376 14.884824 32 1 0 5.319727 7.913513 0.472843 33 1 0 4.804466 5.067712 3.467806 34 1 0 1.182467 6.309115 3.206031 35 1 0 -0.322583 9.997910 1.688758 36 1 0 2.599806 8.915536 6.602659 37 1 0 1.593518 4.616948 9.948376 38 1 0 1.182692 5.360139 11.993182 39 1 0 0.549799 6.207025 14.205493 40 1 0 0.632145 10.238553 12.699465 41 1 0 1.267581 9.378796 10.462036 42 1 0 4.684204 8.594212 4.960705 43 1 0 5.018554 6.927906 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653944 5.607053 4.196446 4.772313 7 N 6.504100 5.406179 3.606368 4.006899 4.651472 8 N 5.303316 5.472745 3.704693 2.860170 3.635294 9 N 2.600210 7.603633 4.751535 4.200939 4.248524 10 N 9.343997 14.553727 11.586849 11.713157 11.624731 11 C 7.254939 5.491440 4.846730 4.597256 5.174354 12 C 5.560361 5.615796 4.974264 3.037933 3.743539 13 C 4.270028 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300825 1.344499 4.095220 4.176009 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881537 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631973 4.189152 2.863390 2.976874 23 C 1.686710 8.355103 6.609419 4.428839 4.357956 24 C 2.559289 8.494384 6.074201 4.894456 4.864183 25 C 3.990160 9.714689 7.077528 6.353435 6.299854 26 C 4.678320 10.780850 8.432083 7.298179 7.209895 27 C 6.056614 11.954309 9.446304 8.638191 8.542797 28 C 6.761471 12.167617 9.300132 9.129927 9.053251 29 C 6.313117 11.240666 8.095702 8.401743 8.354751 30 C 5.005045 9.988020 6.893929 7.018712 6.987719 31 C 8.185463 13.474505 10.544046 10.554461 10.470598 32 H 8.299338 5.783224 5.418798 5.614546 6.129818 33 H 4.998355 5.999732 5.571271 2.733757 3.436550 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022214 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119176 7.677192 5.200578 5.084314 38 H 4.389065 10.812231 8.817689 7.140878 7.037305 39 H 6.743096 12.805303 10.473008 9.421049 9.308712 40 H 7.148502 11.603034 8.227714 9.034590 9.001415 41 H 4.958647 9.327612 5.952224 6.590138 6.592748 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922620 6.719988 3.883142 2.526594 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935826 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483510 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878073 17 C 5.171862 4.474295 4.550282 6.586846 13.652201 18 C 5.876931 4.697263 5.042641 6.827033 13.624274 19 C 5.854334 4.226515 4.602381 6.121901 12.871642 20 C 5.189081 3.492227 3.579963 5.031801 12.097841 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841305 4.853707 1.340050 8.896628 23 C 8.464713 7.974432 6.819444 2.304578 7.768995 24 C 8.872235 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331481 8.370361 2.436388 5.385378 26 C 11.290502 10.497967 9.456708 3.715767 4.829081 27 C 12.609330 11.719676 10.723705 4.856651 3.506385 28 C 13.016547 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893297 10.112867 4.213149 3.509164 30 C 10.800825 9.571886 8.762048 2.828604 4.830296 31 C 14.420515 13.253686 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588494 14.014621 34 H 4.277652 4.211283 3.686123 5.762603 13.109367 35 H 6.717971 5.603380 6.057387 7.740387 14.272625 36 H 6.272697 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872568 7.665644 3.341613 7.708175 38 H 11.137340 10.558515 9.431906 4.075382 5.628036 39 H 13.407433 12.625555 11.581720 5.820453 3.487425 40 H 12.668302 11.238220 10.563718 4.851493 3.491760 41 H 10.205716 8.824089 8.119709 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992081 43 H 3.978746 3.228537 2.077084 4.578322 11.842974 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769658 2.560710 1.565043 0.000000 16 C 4.338630 3.967126 3.593590 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837540 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064019 5.561360 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640563 4.728964 5.828513 24 C 9.024813 7.610190 5.689054 4.789557 5.745719 25 C 10.388014 9.035295 7.007979 6.158270 7.019678 26 C 11.497060 10.004204 8.128191 7.292209 8.227065 27 C 12.762677 11.326784 9.363273 8.551487 9.422400 28 C 13.026411 11.765655 9.620934 8.834877 9.575753 29 C 12.065291 10.961038 8.701244 7.931405 8.566804 30 C 10.722110 9.590843 7.360336 6.558349 7.236956 31 C 14.399844 13.173550 10.993112 10.229284 10.929361 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483175 3.737012 3.829955 2.795546 2.180507 35 H 6.035773 6.692344 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552523 5.674573 6.790134 38 H 11.470706 9.839942 8.172690 7.338901 8.365203 39 H 13.631158 12.112318 10.244829 9.439310 10.353811 40 H 12.455325 11.501173 9.152768 8.425727 8.940021 41 H 10.015941 9.046880 6.723191 5.946542 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670940 4.970330 4.256547 2.987649 22 C 4.474623 5.641424 6.060495 5.462006 4.277783 23 C 6.407857 7.592263 8.189995 7.757749 6.643657 24 C 6.517468 7.594287 7.959663 7.360601 6.286520 25 C 7.820772 8.806683 9.051016 8.393182 7.398454 26 C 8.937053 9.957535 10.296020 9.709518 8.708155 27 C 10.161830 11.118426 11.365225 10.735935 9.791811 28 C 10.402956 11.258903 11.334120 10.610906 9.747323 29 C 9.468058 10.261422 10.221462 9.425542 8.602034 30 C 8.144008 8.995802 9.024503 8.245402 7.352393 31 C 11.762118 12.569398 12.582949 11.841181 11.030541 32 H 4.994005 5.232321 5.484341 5.383681 5.082659 33 H 4.294103 5.439468 6.345962 6.230622 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891405 2.682007 37 H 7.263317 8.452353 9.129294 8.769136 7.671560 38 H 8.978559 10.067104 10.544750 10.047110 9.003636 39 H 11.041020 12.020800 12.328426 11.742692 10.788422 40 H 9.887682 10.583956 10.403018 9.542591 8.809221 41 H 7.483447 8.268538 8.183011 7.328567 6.472436 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860510 10.016240 11.359708 33 H 4.653271 5.286627 6.634089 7.234620 8.680102 34 H 3.870446 4.582420 6.217931 6.558618 7.926474 35 H 6.000602 7.046101 9.119510 8.855527 9.882835 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112921 5.920509 7.114291 43 H 2.777341 3.505473 5.240656 5.412074 6.726017 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749543 13.964537 12.959597 11.630842 33 H 9.535353 10.886253 11.441270 10.746808 9.377305 34 H 8.927077 10.207528 10.589841 9.768859 8.424970 35 H 11.122164 12.143735 12.059166 10.931337 9.791077 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268319 5.306644 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320600 9.469720 9.576155 8.553785 7.267133 43 H 7.738693 8.987934 9.342324 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975930 5.211653 3.837771 0.000000 35 H 13.263205 6.136678 7.332019 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818789 37 H 6.600100 10.702229 7.246459 6.963591 10.042285 38 H 4.577257 12.504119 9.267405 8.838245 11.399821 39 H 2.671444 14.637281 11.605954 11.018115 13.107269 40 H 2.674208 13.299230 11.374067 10.289248 11.054640 41 H 4.595268 10.878921 8.945069 7.879073 8.937691 42 H 10.898834 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512170 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495619 10.404714 8.888838 43 H 3.319246 6.071370 7.702999 9.812194 9.057408 41 42 43 41 H 0.000000 42 H 6.523307 0.000000 43 H 6.685865 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277481226 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 4.22D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2933 551. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 3340 2671. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000845 0.000000138 0.000000269 2 9 -0.000001276 -0.000001450 0.000000632 3 9 -0.000001296 -0.000000028 -0.000000523 4 8 0.000000075 0.000000000 0.000000054 5 1 0.000000059 -0.000000364 0.000000320 6 7 -0.000000907 0.000000244 -0.000000572 7 7 -0.000001243 0.000000287 -0.000000737 8 7 -0.000000742 0.000000337 -0.000000626 9 7 0.000000390 0.000000170 0.000000027 10 7 0.000001732 0.000000440 0.000000342 11 6 -0.000001266 0.000000192 -0.000000681 12 6 -0.000000432 0.000000344 -0.000000433 13 6 -0.000000541 0.000000439 -0.000000548 14 6 -0.000000359 -0.000000010 -0.000000155 15 6 -0.000000836 -0.000000436 -0.000000016 16 6 -0.000000823 -0.000000751 0.000000269 17 6 -0.000001252 -0.000001070 0.000000377 18 6 -0.000001686 -0.000001111 0.000000201 19 6 -0.000001749 -0.000000780 -0.000000144 20 6 -0.000001253 -0.000000375 -0.000000187 21 6 -0.000000167 0.000000071 -0.000000169 22 6 0.000000340 0.000000064 0.000000098 23 6 0.000001272 0.000000171 0.000000345 24 6 0.000000904 0.000000197 0.000000241 25 6 0.000001103 0.000000276 0.000000245 26 6 0.000001627 0.000000333 0.000000409 27 6 0.000001786 0.000000415 0.000000455 28 6 0.000001431 0.000000333 0.000000295 29 6 0.000000894 0.000000267 0.000000179 30 6 0.000000752 0.000000204 0.000000103 31 6 0.000001603 0.000000412 0.000000355 32 1 -0.000001679 0.000000146 -0.000000819 33 1 -0.000000078 0.000000359 -0.000000323 34 1 -0.000000527 -0.000000762 0.000000403 35 1 -0.000002015 -0.000001419 0.000000314 36 1 -0.000000484 0.000000103 -0.000000270 37 1 0.000001644 0.000000201 0.000000514 38 1 0.000001916 0.000000333 0.000000520 39 1 0.000002205 0.000000432 0.000000569 40 1 0.000000614 0.000000267 0.000000043 41 1 0.000000328 0.000000179 -0.000000009 42 1 -0.000000772 0.000000523 -0.000000754 43 1 -0.000000136 0.000000677 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002205 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000013 Search for a local minimum. Step number 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= 4.09D-12 DEPred=-3.13D-12 R=-1.31D+00 Trust test=-1.31D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.41392499D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 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2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 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0.05688 D81 0.06756 -0.00000 0.00000 -0.00002 -0.00002 0.06754 D82 -3.07372 -0.00000 0.00000 -0.00002 -0.00002 -3.07374 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.129520D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197586 5.351219 7.723074 2 9 0 -0.351445 7.412388 1.488955 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744504 5.923782 5.048024 5 1 0 1.798218 5.735784 4.992920 6 7 0 5.145897 6.096526 1.610930 7 7 0 4.904096 8.155170 2.515771 8 7 0 4.750342 7.200306 3.458159 9 7 0 1.890981 7.721232 8.747829 10 7 0 -0.116462 9.160990 15.935328 11 6 0 5.139596 7.442891 1.429932 12 6 0 4.892687 5.982994 2.900739 13 6 0 4.428731 7.546258 4.818429 14 6 0 2.933033 7.315287 5.139482 15 6 0 2.023391 8.094936 4.132477 16 6 0 1.200374 7.391782 3.247525 17 6 0 0.433759 8.101276 2.335457 18 6 0 0.406884 9.497970 2.325296 19 6 0 1.252950 10.178778 3.177283 20 6 0 2.057617 9.486813 4.038908 21 6 0 2.582352 7.838042 6.474528 22 6 0 2.215819 7.116936 7.596726 23 6 0 1.756138 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061405 6.429075 12.131476 27 6 0 0.705782 6.899093 13.385334 28 6 0 0.549584 8.275699 13.592401 29 6 0 0.753424 9.173306 12.535714 30 6 0 1.108315 8.692877 11.286399 31 6 0 0.182255 8.764377 14.884820 32 1 0 5.319718 7.913513 0.472836 33 1 0 4.804475 5.067715 3.467805 34 1 0 1.182468 6.309112 3.206037 35 1 0 -0.322597 9.997903 1.688771 36 1 0 2.599812 8.915537 6.602660 37 1 0 1.593525 4.616947 9.948375 38 1 0 1.182657 5.360137 11.993173 39 1 0 0.549760 6.207024 14.205483 40 1 0 0.632175 10.238556 12.699469 41 1 0 1.267614 9.378798 10.462042 42 1 0 4.684206 8.594217 4.960699 43 1 0 5.018562 6.927912 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043452 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653949 5.607054 4.196444 4.772310 7 N 6.504102 5.406180 3.606368 4.006898 4.651469 8 N 5.303318 5.472748 3.704693 2.860169 3.635292 9 N 2.600210 7.603625 4.751535 4.200939 4.248524 10 N 9.343998 14.553712 11.586848 11.713157 11.624730 11 C 7.254940 5.491443 4.846732 4.597254 5.174350 12 C 5.560362 5.615801 4.974265 3.037932 3.743538 13 C 4.270031 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633507 2.789473 2.479143 17 C 6.300819 1.344499 4.095220 4.176008 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631968 4.189152 2.863390 2.976873 23 C 1.686710 8.355094 6.609419 4.428839 4.357954 24 C 2.559289 8.494374 6.074201 4.894456 4.864182 25 C 3.990160 9.714678 7.077527 6.353436 6.299853 26 C 4.678321 10.780830 8.432083 7.298180 7.209891 27 C 6.056614 11.954289 9.446304 8.638192 8.542793 28 C 6.761471 12.167603 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095700 8.401743 8.354752 30 C 5.005045 9.988016 6.893927 7.018712 6.987721 31 C 8.185463 13.474491 10.544045 10.554461 10.470597 32 H 8.299338 5.783227 5.418800 5.614544 6.129814 33 H 4.998356 5.999738 5.571271 2.733757 3.436550 34 H 4.727753 2.553131 4.533223 2.445680 1.975045 35 H 8.022207 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119166 7.677192 5.200578 5.084313 38 H 4.389066 10.812205 8.817691 7.140879 7.037298 39 H 6.743096 12.805278 10.473009 9.421049 9.308707 40 H 7.148502 11.603033 8.227710 9.034590 9.001418 41 H 4.958647 9.327615 5.952221 6.590138 6.592753 42 H 4.932650 6.229567 2.322682 3.301710 4.062094 43 H 3.922625 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935828 6.035555 0.000000 10 N 15.565081 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483512 3.303910 2.948105 4.632350 12.042539 16 C 4.463550 3.851724 3.561362 5.553272 12.878064 17 C 5.171867 4.474297 4.550285 6.586839 13.652188 18 C 5.876936 4.697266 5.042645 6.827026 13.624259 19 C 5.854339 4.226518 4.602384 6.121895 12.871631 20 C 5.189084 3.492228 3.579965 5.031797 12.097835 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841306 4.853709 1.340050 8.896628 23 C 8.464714 7.974434 6.819447 2.304577 7.768996 24 C 8.872236 8.023580 7.007090 1.339337 6.856052 25 C 10.294593 9.331484 8.370364 2.436388 5.385378 26 C 11.290506 10.497973 9.456715 3.715767 4.829081 27 C 12.609334 11.719682 10.723712 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893297 10.112866 4.213148 3.509164 30 C 10.800824 9.571885 8.762046 2.828603 4.830296 31 C 14.420517 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014623 34 H 4.277654 4.211284 3.686124 5.762598 13.109359 35 H 6.717978 5.603384 6.057391 7.740379 14.272607 36 H 6.272697 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872570 7.665647 3.341613 7.708177 38 H 11.137347 10.558525 9.431917 4.075383 5.628036 39 H 13.407439 12.625563 11.581729 5.820453 3.487425 40 H 12.668299 11.238216 10.563715 4.851492 3.491760 41 H 10.205712 8.824085 8.119704 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992086 43 H 3.978746 3.228538 2.077084 4.578326 11.842980 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968773 4.736349 3.837539 2.399219 18 C 5.236753 5.727881 5.118608 4.366369 2.801340 19 C 5.064023 5.561364 4.439494 3.856486 2.418341 20 C 4.525811 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577741 2.567447 3.604793 23 C 8.823938 7.182669 5.640567 4.728964 5.828510 24 C 9.024814 7.610192 5.689058 4.789557 5.745715 25 C 10.388016 9.035297 7.007983 6.158270 7.019673 26 C 11.497065 10.004210 8.128199 7.292210 8.227058 27 C 12.762682 11.326789 9.363281 8.551487 9.422393 28 C 13.026413 11.765657 9.620938 8.834877 9.575748 29 C 12.065290 10.961037 8.701243 7.931403 8.566801 30 C 10.722109 9.590841 7.360334 6.558348 7.236953 31 C 14.399846 13.173552 10.993115 10.229283 10.929355 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483176 3.737016 3.829956 2.795546 2.180507 35 H 6.035779 6.692350 6.195194 5.450042 3.885440 36 H 5.947798 5.249886 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552527 5.674573 6.790130 38 H 11.470714 9.839951 8.172702 7.338903 8.365195 39 H 13.631165 12.112326 10.244839 9.439311 10.353803 40 H 12.455322 11.501169 9.152764 8.425725 8.940019 41 H 10.015936 9.046875 6.723185 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474619 5.641419 6.060491 5.462002 4.277781 23 C 6.407851 7.592255 8.189987 7.757743 6.643653 24 C 6.517461 7.594278 7.959654 7.360594 6.286516 25 C 7.820765 8.806673 9.051005 8.393174 7.398449 26 C 8.937041 9.957519 10.296003 9.709507 8.708148 27 C 10.161818 11.118409 11.365208 10.735922 9.791804 28 C 10.402947 11.258891 11.334107 10.610896 9.747317 29 C 9.468054 10.261416 10.221454 9.425535 8.602029 30 C 8.144005 8.995798 9.024497 8.245397 7.352389 31 C 11.762110 12.569386 12.582935 11.841171 11.030535 32 H 4.994006 5.232323 5.484346 5.383685 5.082661 33 H 4.294107 5.439473 6.345967 6.230626 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854258 4.841901 3.891403 2.682006 37 H 7.263310 8.452345 9.129285 8.769130 7.671556 38 H 8.978544 10.067083 10.544730 10.047096 9.003629 39 H 11.041005 12.020780 12.328406 11.742678 10.788414 40 H 9.887681 10.583954 10.403014 9.542587 8.809218 41 H 7.483449 8.268540 8.183013 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016241 11.359710 33 H 4.653271 5.286628 6.634090 7.234622 8.680103 34 H 3.870444 4.582416 6.217924 6.558612 7.926467 35 H 6.000600 7.046095 9.119500 8.855517 9.882822 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158388 6.875999 5.058448 4.652970 3.404579 40 H 6.950939 6.187926 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112926 5.920514 7.114296 43 H 2.777341 3.505476 5.240662 5.412080 6.726023 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500426 13.749548 13.964539 12.959596 11.630841 33 H 9.535358 10.886258 11.441272 10.746807 9.377303 34 H 8.927065 10.207516 10.589833 9.768856 8.424968 35 H 11.122143 12.143713 12.059150 10.931328 9.791070 36 H 6.254358 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320611 9.469730 9.576160 8.553785 7.267132 43 H 7.738706 8.987946 9.342330 8.528647 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975922 5.211653 3.837776 0.000000 35 H 13.263188 6.136684 7.332025 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702229 7.246460 6.963585 10.042274 38 H 4.577257 12.504126 9.267414 8.838229 11.399796 39 H 2.671444 14.637287 11.605961 11.018100 13.107244 40 H 2.674208 13.299227 11.374063 10.289247 11.054636 41 H 4.595268 10.878917 8.945064 7.879075 8.937692 42 H 10.898839 4.583465 3.831372 4.534613 6.143608 43 H 10.716427 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541640 6.332077 4.959925 4.304430 0.000000 41 H 4.109037 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495634 10.404727 8.888834 43 H 3.319245 6.071376 7.703018 9.812210 9.057403 41 42 43 41 H 0.000000 42 H 6.523300 0.000000 43 H 6.685857 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278544743 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000015 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1711 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1711 222. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000900 0.000000101 0.000000282 2 9 -0.000001274 -0.000001448 0.000000642 3 9 -0.000001279 -0.000000007 -0.000000509 4 8 0.000000037 -0.000000085 0.000000080 5 1 0.000000114 -0.000000347 0.000000327 6 7 -0.000000803 0.000000231 -0.000000536 7 7 -0.000001253 0.000000262 -0.000000736 8 7 -0.000000719 0.000000360 -0.000000561 9 7 0.000000426 0.000000138 0.000000073 10 7 0.000001737 0.000000448 0.000000366 11 6 -0.000001318 0.000000223 -0.000000734 12 6 -0.000000537 0.000000322 -0.000000474 13 6 -0.000000469 0.000000413 -0.000000550 14 6 -0.000000346 0.000000010 -0.000000172 15 6 -0.000000838 -0.000000373 -0.000000040 16 6 -0.000000847 -0.000000753 0.000000251 17 6 -0.000001282 -0.000001120 0.000000359 18 6 -0.000001714 -0.000001114 0.000000182 19 6 -0.000001672 -0.000000733 -0.000000081 20 6 -0.000001311 -0.000000411 -0.000000240 21 6 -0.000000192 0.000000078 -0.000000103 22 6 0.000000289 0.000000119 0.000000012 23 6 0.000001206 0.000000190 0.000000374 24 6 0.000000924 0.000000196 0.000000203 25 6 0.000001101 0.000000235 0.000000260 26 6 0.000001636 0.000000319 0.000000424 27 6 0.000001804 0.000000347 0.000000437 28 6 0.000001430 0.000000360 0.000000305 29 6 0.000000897 0.000000295 0.000000123 30 6 0.000000726 0.000000251 0.000000130 31 6 0.000001589 0.000000407 0.000000343 32 1 -0.000001673 0.000000146 -0.000000814 33 1 -0.000000077 0.000000373 -0.000000333 34 1 -0.000000514 -0.000000764 0.000000401 35 1 -0.000002010 -0.000001412 0.000000298 36 1 -0.000000474 0.000000089 -0.000000277 37 1 0.000001651 0.000000218 0.000000514 38 1 0.000001927 0.000000351 0.000000523 39 1 0.000002210 0.000000431 0.000000571 40 1 0.000000613 0.000000264 0.000000040 41 1 0.000000325 0.000000175 -0.000000004 42 1 -0.000000791 0.000000515 -0.000000738 43 1 -0.000000151 0.000000698 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002210 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000031 RMS 0.000000009 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= 5.91D-12 DEPred=-1.13D-12 R=-5.23D+00 Trust test=-5.23D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.45165953D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 -0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 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2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 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0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.576991D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197579 5.351219 7.723074 2 9 0 -0.351438 7.412394 1.488945 3 9 0 2.969389 10.153668 4.811160 4 8 0 2.744496 5.923782 5.048024 5 1 0 1.798210 5.735786 4.992919 6 7 0 5.145897 6.096524 1.610933 7 7 0 4.904099 8.155167 2.515776 8 7 0 4.750340 7.200303 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116454 9.160988 15.935333 11 6 0 5.139600 7.442889 1.429937 12 6 0 4.892683 5.982991 2.900741 13 6 0 4.428727 7.546255 4.818432 14 6 0 2.933028 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132475 16 6 0 1.200375 7.391785 3.247519 17 6 0 0.433764 8.101281 2.335449 18 6 0 0.406892 9.497975 2.325288 19 6 0 1.252956 10.178781 3.177278 20 6 0 2.057619 9.486814 4.038906 21 6 0 2.582347 7.838042 6.474528 22 6 0 2.215813 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061423 6.429076 12.131481 27 6 0 0.705802 6.899093 13.385340 28 6 0 0.549587 8.275698 13.592404 29 6 0 0.753409 9.173304 12.535712 30 6 0 1.108299 8.692876 11.286396 31 6 0 0.182261 8.764376 14.884823 32 1 0 5.319725 7.913512 0.472842 33 1 0 4.804468 5.067712 3.467806 34 1 0 1.182467 6.309115 3.206032 35 1 0 -0.322585 9.997909 1.688760 36 1 0 2.599807 8.915537 6.602659 37 1 0 1.593519 4.616948 9.948375 38 1 0 1.182689 5.360139 11.993181 39 1 0 0.549795 6.207025 14.205492 40 1 0 0.632148 10.238553 12.699465 41 1 0 1.267584 9.378796 10.462036 42 1 0 4.684204 8.594212 4.960704 43 1 0 5.018555 6.927907 5.499764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653945 5.607053 4.196446 4.772312 7 N 6.504100 5.406179 3.606368 4.006899 4.651471 8 N 5.303316 5.472745 3.704693 2.860170 3.635293 9 N 2.600210 7.603632 4.751535 4.200939 4.248524 10 N 9.343997 14.553725 11.586849 11.713157 11.624731 11 C 7.254939 5.491440 4.846731 4.597256 5.174353 12 C 5.560361 5.615797 4.974265 3.037933 3.743539 13 C 4.270029 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176008 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697904 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770325 6.631972 4.189152 2.863390 2.976874 23 C 1.686710 8.355102 6.609419 4.428839 4.357955 24 C 2.559289 8.494383 6.074201 4.894456 4.864183 25 C 3.990160 9.714688 7.077528 6.353435 6.299854 26 C 4.678320 10.780847 8.432083 7.298179 7.209894 27 C 6.056614 11.954307 9.446303 8.638191 8.542797 28 C 6.761471 12.167615 9.300132 9.129927 9.053251 29 C 6.313117 11.240665 8.095702 8.401743 8.354751 30 C 5.005045 9.988019 6.893929 7.018712 6.987719 31 C 8.185463 13.474504 10.544046 10.554461 10.470598 32 H 8.299338 5.783224 5.418799 5.614546 6.129817 33 H 4.998354 5.999733 5.571271 2.733757 3.436550 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119175 7.677192 5.200578 5.084314 38 H 4.389066 10.812228 8.817689 7.140878 7.037304 39 H 6.743096 12.805300 10.473008 9.421049 9.308712 40 H 7.148502 11.603033 8.227713 9.034590 9.001415 41 H 4.958647 9.327612 5.952224 6.590138 6.592749 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922621 6.719988 3.883142 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042544 16 C 4.463548 3.851723 3.561360 5.553277 12.878072 17 C 5.171863 4.474295 4.550283 6.586845 13.652199 18 C 5.876932 4.697264 5.042642 6.827032 13.624272 19 C 5.854335 4.226516 4.602382 6.121900 12.871641 20 C 5.189082 3.492227 3.579964 5.031800 12.097840 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841305 4.853708 1.340050 8.896628 23 C 8.464713 7.974432 6.819445 2.304578 7.768995 24 C 8.872235 8.023578 7.007088 1.339337 6.856052 25 C 10.294592 9.331482 8.370361 2.436388 5.385378 26 C 11.290502 10.497968 9.456709 3.715767 4.829081 27 C 12.609330 11.719677 10.723706 4.856651 3.506385 28 C 13.016547 11.902436 11.022960 5.057337 2.591653 29 C 12.170099 10.893298 10.112867 4.213149 3.509164 30 C 10.800825 9.571886 8.762048 2.828604 4.830296 31 C 14.420515 13.253687 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588493 14.014621 34 H 4.277652 4.211283 3.686123 5.762602 13.109366 35 H 6.717972 5.603381 6.057388 7.740386 14.272622 36 H 6.272698 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872568 7.665644 3.341613 7.708175 38 H 11.137340 10.558517 9.431907 4.075382 5.628036 39 H 13.407433 12.625556 11.581721 5.820453 3.487425 40 H 12.668302 11.238220 10.563718 4.851492 3.491760 41 H 10.205716 8.824089 8.119708 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992082 43 H 3.978746 3.228537 2.077084 4.578323 11.842975 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769659 2.560710 1.565043 0.000000 16 C 4.338630 3.967127 3.593590 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837539 2.399219 18 C 5.236750 5.727878 5.118607 4.366369 2.801340 19 C 5.064020 5.561361 4.439493 3.856486 2.418341 20 C 4.525809 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689055 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497060 10.004205 8.128192 7.292210 8.227064 27 C 12.762678 11.326784 9.363274 8.551487 9.422399 28 C 13.026411 11.765655 9.620935 8.834877 9.575752 29 C 12.065291 10.961038 8.701244 7.931404 8.566804 30 C 10.722110 9.590843 7.360336 6.558349 7.236955 31 C 14.399844 13.173550 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483175 3.737012 3.829955 2.795546 2.180507 35 H 6.035775 6.692346 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552523 5.674573 6.790133 38 H 11.470707 9.839942 8.172691 7.338901 8.365202 39 H 13.631159 12.112319 10.244830 9.439310 10.353810 40 H 12.455325 11.501173 9.152768 8.425727 8.940021 41 H 10.015940 9.046879 6.723191 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970329 4.256547 2.987648 22 C 4.474623 5.641423 6.060495 5.462005 4.277783 23 C 6.407857 7.592262 8.189994 7.757748 6.643656 24 C 6.517467 7.594286 7.959662 7.360600 6.286519 25 C 7.820771 8.806681 9.051014 8.393180 7.398453 26 C 8.937052 9.957533 10.296018 9.709517 8.708154 27 C 10.161829 11.118424 11.365223 10.735933 9.791810 28 C 10.402954 11.258901 11.334118 10.610904 9.747322 29 C 9.468057 10.261421 10.221460 9.425540 8.602033 30 C 8.144008 8.995801 9.024501 8.245401 7.352392 31 C 11.762117 12.569397 12.582947 11.841180 11.030540 32 H 4.994005 5.232321 5.484342 5.383682 5.082660 33 H 4.294104 5.439469 6.345963 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263316 8.452352 9.129293 8.769135 7.671559 38 H 8.978557 10.067101 10.544748 10.047108 9.003635 39 H 11.041018 12.020798 12.328424 11.742690 10.788421 40 H 9.887682 10.583956 10.403017 9.542590 8.809221 41 H 7.483447 8.268538 8.183011 7.328566 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811436 9.860510 10.016240 11.359709 33 H 4.653271 5.286627 6.634088 7.234620 8.680101 34 H 3.870445 4.582419 6.217930 6.558617 7.926473 35 H 6.000602 7.046100 9.119509 8.855526 9.882833 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112922 5.920510 7.114292 43 H 2.777341 3.505473 5.240657 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749544 13.964537 12.959597 11.630842 33 H 9.535353 10.886253 11.441270 10.746808 9.377304 34 H 8.927076 10.207527 10.589840 9.768859 8.424969 35 H 11.122161 12.143732 12.059163 10.931336 9.791076 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320601 9.469721 9.576156 8.553785 7.267133 43 H 7.738694 8.987935 9.342324 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975929 5.211653 3.837772 0.000000 35 H 13.263203 6.136680 7.332020 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818789 37 H 6.600100 10.702228 7.246458 6.963591 10.042283 38 H 4.577257 12.504119 9.267406 8.838243 11.399818 39 H 2.671444 14.637282 11.605954 11.018113 13.107266 40 H 2.674208 13.299230 11.374066 10.289247 11.054639 41 H 4.595268 10.878921 8.945068 7.879073 8.937690 42 H 10.898835 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332076 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495621 10.404716 8.888838 43 H 3.319246 6.071371 7.703001 9.812196 9.057408 41 42 43 41 H 0.000000 42 H 6.523306 0.000000 43 H 6.685864 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168472 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277627432 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000014 0.000008 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2498 1710. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000852 0.000000130 0.000000303 2 9 -0.000001274 -0.000001452 0.000000634 3 9 -0.000001268 0.000000004 -0.000000499 4 8 0.000000068 -0.000000023 0.000000061 5 1 0.000000065 -0.000000366 0.000000318 6 7 -0.000000881 0.000000241 -0.000000546 7 7 -0.000001246 0.000000289 -0.000000738 8 7 -0.000000732 0.000000335 -0.000000617 9 7 0.000000394 0.000000130 0.000000040 10 7 0.000001738 0.000000436 0.000000329 11 6 -0.000001282 0.000000201 -0.000000696 12 6 -0.000000460 0.000000332 -0.000000450 13 6 -0.000000530 0.000000425 -0.000000548 14 6 -0.000000356 0.000000031 -0.000000147 15 6 -0.000000815 -0.000000487 -0.000000003 16 6 -0.000000828 -0.000000741 0.000000265 17 6 -0.000001268 -0.000001085 0.000000370 18 6 -0.000001723 -0.000001179 0.000000168 19 6 -0.000001751 -0.000000616 -0.000000150 20 6 -0.000001254 -0.000000455 -0.000000185 21 6 -0.000000180 0.000000053 -0.000000147 22 6 0.000000328 0.000000087 0.000000091 23 6 0.000001260 0.000000184 0.000000326 24 6 0.000000917 0.000000215 0.000000214 25 6 0.000001103 0.000000265 0.000000247 26 6 0.000001632 0.000000335 0.000000391 27 6 0.000001794 0.000000355 0.000000441 28 6 0.000001438 0.000000324 0.000000278 29 6 0.000000906 0.000000299 0.000000128 30 6 0.000000753 0.000000196 0.000000093 31 6 0.000001574 0.000000444 0.000000438 32 1 -0.000001678 0.000000147 -0.000000818 33 1 -0.000000077 0.000000363 -0.000000327 34 1 -0.000000524 -0.000000762 0.000000404 35 1 -0.000002009 -0.000001411 0.000000314 36 1 -0.000000481 0.000000098 -0.000000274 37 1 0.000001648 0.000000219 0.000000506 38 1 0.000001914 0.000000343 0.000000523 39 1 0.000002199 0.000000431 0.000000577 40 1 0.000000615 0.000000278 0.000000050 41 1 0.000000329 0.000000176 -0.000000000 42 1 -0.000000774 0.000000526 -0.000000750 43 1 -0.000000138 0.000000683 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002199 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000017 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 Trust test= 0.00D+00 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.54059538D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 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0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00000 -0.00000 0.09491 D46 -3.03436 0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00000 -0.00000 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00000 -0.00000 2.22540 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00000 -0.00000 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00002 -0.00002 -3.08504 D80 0.05689 -0.00000 0.00000 -0.00002 -0.00002 0.05687 D81 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0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.993144D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197589 5.351219 7.723075 2 9 0 -0.351447 7.412383 1.488959 3 9 0 2.969386 10.153668 4.811158 4 8 0 2.744508 5.923782 5.048025 5 1 0 1.798222 5.735783 4.992920 6 7 0 5.145898 6.096528 1.610929 7 7 0 4.904094 8.155171 2.515770 8 7 0 4.750342 7.200308 3.458158 9 7 0 1.890982 7.721232 8.747829 10 7 0 -0.116464 9.160991 15.935327 11 6 0 5.139595 7.442893 1.429930 12 6 0 4.892689 5.982995 2.900738 13 6 0 4.428732 7.546260 4.818428 14 6 0 2.933035 7.315287 5.139483 15 6 0 2.023391 8.094935 4.132478 16 6 0 1.200374 7.391780 3.247527 17 6 0 0.433757 8.101273 2.335460 18 6 0 0.406880 9.497967 2.325299 19 6 0 1.252946 10.178776 3.177285 20 6 0 2.057615 9.486812 4.038909 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215821 7.116936 7.596726 23 6 0 1.756140 5.499255 9.344247 24 6 0 1.640008 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067665 26 6 0 1.061395 6.429075 12.131473 27 6 0 0.705772 6.899093 13.385331 28 6 0 0.549583 8.275700 13.592400 29 6 0 0.753433 9.173307 12.535715 30 6 0 1.108324 8.692878 11.286400 31 6 0 0.182253 8.764378 14.884819 32 1 0 5.319715 7.913514 0.472834 33 1 0 4.804479 5.067717 3.467805 34 1 0 1.182469 6.309110 3.206039 35 1 0 -0.322602 9.997899 1.688775 36 1 0 2.599813 8.915537 6.602660 37 1 0 1.593527 4.616947 9.948375 38 1 0 1.182639 5.360136 11.993168 39 1 0 0.549742 6.207023 14.205478 40 1 0 0.632191 10.238558 12.699472 41 1 0 1.267631 9.378799 10.462045 42 1 0 4.684206 8.594219 4.960698 43 1 0 5.018565 6.927915 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043449 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439573 4.574098 0.966353 0.000000 6 N 6.826883 5.653950 5.607054 4.196444 4.772309 7 N 6.504102 5.406181 3.606368 4.006898 4.651469 8 N 5.303319 5.472749 3.704693 2.860169 3.635292 9 N 2.600210 7.603623 4.751535 4.200939 4.248524 10 N 9.343998 14.553707 11.586847 11.713157 11.624730 11 C 7.254940 5.491444 4.846732 4.597254 5.174349 12 C 5.560363 5.615802 4.974265 3.037932 3.743537 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522245 3.618553 2.365142 2.464171 2.521242 16 C 5.018850 2.345450 3.633507 2.789473 2.479142 17 C 6.300817 1.344499 4.095220 4.176008 3.810433 18 C 7.038334 2.371536 3.629860 5.064834 4.817268 19 C 6.697900 3.616276 2.369882 4.881537 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800369 2.877276 2.392822 2.688777 22 C 1.770325 6.631966 4.189152 2.863390 2.976874 23 C 1.686710 8.355090 6.609419 4.428839 4.357954 24 C 2.559288 8.494370 6.074200 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353435 6.299853 26 C 4.678321 10.780822 8.432083 7.298179 7.209889 27 C 6.056614 11.954281 9.446303 8.638191 8.542792 28 C 6.761471 12.167599 9.300130 9.129927 9.053250 29 C 6.313117 11.240659 8.095698 8.401744 8.354754 30 C 5.005045 9.988016 6.893926 7.018712 6.987722 31 C 8.185463 13.474486 10.544044 10.554461 10.470597 32 H 8.299339 5.783228 5.418800 5.614544 6.129813 33 H 4.998357 5.999739 5.571271 2.733757 3.436549 34 H 4.727751 2.553131 4.533223 2.445681 1.975044 35 H 8.022204 2.593386 4.539904 6.106566 5.794903 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119162 7.677191 5.200578 5.084312 38 H 4.389066 10.812194 8.817691 7.140879 7.037295 39 H 6.743096 12.805268 10.473009 9.421049 9.308705 40 H 7.148502 11.603035 8.227709 9.034590 9.001420 41 H 4.958648 9.327619 5.952219 6.590139 6.592756 42 H 4.932651 6.229568 2.322682 3.301710 4.062094 43 H 3.922628 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935828 6.035555 0.000000 10 N 15.565082 14.363224 13.535503 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321026 13 C 3.592228 2.428781 1.439948 4.680917 12.118235 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483512 3.303910 2.948105 4.632348 12.042537 16 C 4.463551 3.851724 3.561363 5.553270 12.878061 17 C 5.171868 4.474297 4.550286 6.586837 13.652184 18 C 5.876938 4.697267 5.042645 6.827023 13.624255 19 C 5.854340 4.226519 4.602385 6.121893 12.871628 20 C 5.189084 3.492229 3.579965 5.031796 12.097833 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853709 1.340050 8.896628 23 C 8.464715 7.974435 6.819448 2.304577 7.768996 24 C 8.872236 8.023581 7.007091 1.339337 6.856053 25 C 10.294594 9.331485 8.370365 2.436388 5.385378 26 C 11.290509 10.497976 9.456718 3.715767 4.829081 27 C 12.609337 11.719685 10.723714 4.856651 3.506385 28 C 13.016549 11.902439 11.022963 5.057337 2.591653 29 C 12.170097 10.893296 10.112866 4.213148 3.509165 30 C 10.800823 9.571884 8.762045 2.828602 4.830296 31 C 14.420518 13.253690 12.404932 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588495 14.014624 34 H 4.277655 4.211284 3.686125 5.762596 13.109356 35 H 6.717979 5.603385 6.057392 7.740376 14.272602 36 H 6.272697 4.752951 4.177879 2.555495 9.723019 37 H 9.182674 8.872571 7.665648 3.341613 7.708178 38 H 11.137351 10.558529 9.431921 4.075383 5.628036 39 H 13.407442 12.625567 11.581733 5.820453 3.487425 40 H 12.668297 11.238214 10.563713 4.851491 3.491761 41 H 10.205710 8.824082 8.119701 2.464677 5.649777 42 H 4.203875 2.493749 2.050607 4.786082 11.992088 43 H 3.978746 3.228538 2.077084 4.578327 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338632 3.967131 3.593591 2.566605 1.398186 17 C 4.837185 4.968774 4.736349 3.837539 2.399219 18 C 5.236755 5.727883 5.118608 4.366369 2.801340 19 C 5.064025 5.561366 4.439494 3.856486 2.418342 20 C 4.525811 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523020 3.577741 2.567447 3.604792 23 C 8.823939 7.182671 5.640569 4.728964 5.828508 24 C 9.024815 7.610193 5.689059 4.789557 5.745713 25 C 10.388016 9.035298 7.007984 6.158270 7.019671 26 C 11.497067 10.004213 8.128203 7.292211 8.227055 27 C 12.762684 11.326792 9.363284 8.551487 9.422391 28 C 13.026413 11.765658 9.620939 8.834877 9.575746 29 C 12.065289 10.961036 8.701242 7.931403 8.566800 30 C 10.722108 9.590840 7.360333 6.558348 7.236953 31 C 14.399846 13.173553 10.993117 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483176 3.737017 3.829956 2.795546 2.180507 35 H 6.035781 6.692351 6.195195 5.450042 3.885440 36 H 5.947798 5.249886 2.898852 2.193792 2.665980 37 H 9.650102 7.900617 6.552528 5.674572 6.790128 38 H 11.470718 9.839955 8.172708 7.338904 8.365192 39 H 13.631167 12.112329 10.244843 9.439311 10.353800 40 H 12.455320 11.501168 9.152762 8.425725 8.940019 41 H 10.015934 9.046872 6.723182 5.946539 6.502530 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538723 4.670937 4.970327 4.256545 2.987647 22 C 4.474618 5.641418 6.060489 5.462001 4.277780 23 C 6.407849 7.592252 8.189984 7.757741 6.643652 24 C 6.517459 7.594275 7.959651 7.360592 6.286514 25 C 7.820762 8.806669 9.051001 8.393171 7.398447 26 C 8.937036 9.957512 10.295996 9.709502 8.708146 27 C 10.161813 11.118403 11.365201 10.735917 9.791802 28 C 10.402944 11.258887 11.334103 10.610893 9.747315 29 C 9.468053 10.261416 10.221453 9.425534 8.602028 30 C 8.144005 8.995797 9.024496 8.245396 7.352389 31 C 11.762107 12.569382 12.582931 11.841167 11.030533 32 H 4.994006 5.232325 5.484347 5.383687 5.082662 33 H 4.294108 5.439474 6.345968 6.230627 5.234484 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854258 4.841901 3.891403 2.682006 37 H 7.263308 8.452342 9.129282 8.769128 7.671555 38 H 8.978537 10.067074 10.544721 10.047091 9.003626 39 H 11.040999 12.020772 12.328397 11.742672 10.788411 40 H 9.887682 10.583956 10.403015 9.542587 8.809218 41 H 7.483451 8.268543 8.183015 7.328568 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470384 5.546247 4.968858 3.756113 2.421038 30 C 5.104666 4.162192 3.793528 2.477667 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016242 11.359710 33 H 4.653271 5.286628 6.634091 7.234623 8.680104 34 H 3.870444 4.582415 6.217922 6.558610 7.926464 35 H 6.000599 7.046093 9.119496 8.855513 9.882818 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652971 3.404579 40 H 6.950938 6.187926 5.914541 4.624443 3.405366 41 H 4.472440 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901787 6.112927 5.920515 7.114298 43 H 2.777342 3.505477 5.240665 5.412082 6.726025 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500428 13.749549 13.964539 12.959595 11.630840 33 H 9.535361 10.886260 11.441273 10.746806 9.377302 34 H 8.927061 10.207512 10.589831 9.768856 8.424968 35 H 11.122135 12.143705 12.059145 10.931327 9.791069 36 H 6.254358 7.325167 7.312271 6.219060 4.920522 37 H 2.886674 4.220067 5.268321 5.306647 4.317285 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320615 9.469733 9.576161 8.553784 7.267130 43 H 7.738711 8.987950 9.342332 8.528646 7.203491 31 32 33 34 35 31 C 0.000000 32 H 15.323929 0.000000 33 H 12.859957 4.163398 0.000000 34 H 11.975920 5.211654 3.837777 0.000000 35 H 13.263183 6.136686 7.332026 4.263156 0.000000 36 H 8.629113 6.780611 5.430800 4.509918 5.818787 37 H 6.600102 10.702230 7.246461 6.963582 10.042270 38 H 4.577257 12.504129 9.267419 8.838223 11.399785 39 H 2.671444 14.637290 11.605965 11.018095 13.107233 40 H 2.674208 13.299225 11.374061 10.289249 11.054637 41 H 4.595268 10.878915 8.945062 7.879078 8.937695 42 H 10.898840 4.583465 3.831372 4.534613 6.143608 43 H 10.716429 5.131479 2.763152 4.512173 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611114 2.214122 0.000000 39 H 8.327165 4.662698 2.451956 0.000000 40 H 6.541639 6.332078 4.959925 4.304430 0.000000 41 H 4.109036 4.800553 4.301304 4.958711 2.479728 42 H 2.672823 7.088577 8.495641 10.404732 8.888831 43 H 3.319245 6.071379 7.703026 9.812216 9.057400 41 42 43 41 H 0.000000 42 H 6.523295 0.000000 43 H 6.685852 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278884240 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000021 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2024 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2834 2589. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000914 0.000000085 0.000000245 2 9 -0.000001273 -0.000001445 0.000000644 3 9 -0.000001327 -0.000000048 -0.000000552 4 8 0.000000023 -0.000000119 0.000000075 5 1 0.000000131 -0.000000334 0.000000330 6 7 -0.000000798 0.000000234 -0.000000522 7 7 -0.000001249 0.000000274 -0.000000757 8 7 -0.000000723 0.000000367 -0.000000538 9 7 0.000000427 0.000000156 0.000000067 10 7 0.000001731 0.000000458 0.000000389 11 6 -0.000001324 0.000000228 -0.000000729 12 6 -0.000000539 0.000000298 -0.000000499 13 6 -0.000000461 0.000000422 -0.000000553 14 6 -0.000000343 -0.000000005 -0.000000153 15 6 -0.000000844 -0.000000280 -0.000000053 16 6 -0.000000854 -0.000000775 0.000000253 17 6 -0.000001302 -0.000001137 0.000000336 18 6 -0.000001687 -0.000001044 0.000000207 19 6 -0.000001633 -0.000000870 -0.000000038 20 6 -0.000001304 -0.000000331 -0.000000247 21 6 -0.000000188 0.000000090 -0.000000117 22 6 0.000000292 0.000000137 -0.000000007 23 6 0.000001193 0.000000193 0.000000409 24 6 0.000000922 0.000000179 0.000000228 25 6 0.000001099 0.000000232 0.000000268 26 6 0.000001634 0.000000325 0.000000429 27 6 0.000001803 0.000000364 0.000000441 28 6 0.000001426 0.000000381 0.000000321 29 6 0.000000893 0.000000280 0.000000140 30 6 0.000000720 0.000000257 0.000000150 31 6 0.000001609 0.000000376 0.000000267 32 1 -0.000001673 0.000000145 -0.000000808 33 1 -0.000000078 0.000000373 -0.000000331 34 1 -0.000000510 -0.000000774 0.000000401 35 1 -0.000002013 -0.000001415 0.000000293 36 1 -0.000000474 0.000000089 -0.000000276 37 1 0.000001647 0.000000206 0.000000522 38 1 0.000001932 0.000000349 0.000000524 39 1 0.000002214 0.000000432 0.000000570 40 1 0.000000611 0.000000255 0.000000037 41 1 0.000000323 0.000000177 -0.000000010 42 1 -0.000000793 0.000000515 -0.000000737 43 1 -0.000000152 0.000000697 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002214 RMS 0.000000774 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 0.000000018 Search for a local minimum. Step number 206 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -1.82D-11 DEPred=-1.99D-12 R= 9.13D+00 Trust test= 9.13D+00 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-4.14255158D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 -0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09584 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 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-3.07374 0.00000 0.00000 0.00002 0.00002 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.262641D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197578 5.351219 7.723074 2 9 0 -0.351438 7.412394 1.488944 3 9 0 2.969389 10.153667 4.811160 4 8 0 2.744496 5.923782 5.048024 5 1 0 1.798209 5.735786 4.992919 6 7 0 5.145897 6.096524 1.610933 7 7 0 4.904099 8.155167 2.515777 8 7 0 4.750340 7.200303 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116454 9.160988 15.935333 11 6 0 5.139600 7.442890 1.429937 12 6 0 4.892683 5.982991 2.900741 13 6 0 4.428727 7.546254 4.818433 14 6 0 2.933028 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132474 16 6 0 1.200375 7.391785 3.247519 17 6 0 0.433764 8.101281 2.335448 18 6 0 0.406893 9.497976 2.325287 19 6 0 1.252957 10.178781 3.177278 20 6 0 2.057620 9.486814 4.038905 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061424 6.429076 12.131481 27 6 0 0.705804 6.899093 13.385341 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753408 9.173304 12.535712 30 6 0 1.108297 8.692876 11.286396 31 6 0 0.182261 8.764376 14.884823 32 1 0 5.319726 7.913512 0.472842 33 1 0 4.804467 5.067712 3.467806 34 1 0 1.182467 6.309115 3.206031 35 1 0 -0.322583 9.997910 1.688759 36 1 0 2.599806 8.915536 6.602659 37 1 0 1.593518 4.616948 9.948376 38 1 0 1.182692 5.360139 11.993181 39 1 0 0.549798 6.207025 14.205493 40 1 0 0.632146 10.238553 12.699465 41 1 0 1.267581 9.378796 10.462036 42 1 0 4.684204 8.594212 4.960704 43 1 0 5.018555 6.927906 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653944 5.607053 4.196446 4.772313 7 N 6.504100 5.406179 3.606368 4.006899 4.651472 8 N 5.303316 5.472745 3.704693 2.860170 3.635294 9 N 2.600210 7.603632 4.751535 4.200939 4.248524 10 N 9.343997 14.553726 11.586849 11.713157 11.624731 11 C 7.254939 5.491440 4.846731 4.597256 5.174353 12 C 5.560361 5.615796 4.974264 3.037933 3.743539 13 C 4.270028 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176009 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392823 2.688776 22 C 1.770326 6.631973 4.189152 2.863390 2.976874 23 C 1.686710 8.355103 6.609419 4.428839 4.357956 24 C 2.559289 8.494383 6.074201 4.894456 4.864183 25 C 3.990160 9.714689 7.077528 6.353435 6.299854 26 C 4.678320 10.780849 8.432083 7.298179 7.209895 27 C 6.056614 11.954309 9.446304 8.638191 8.542797 28 C 6.761471 12.167616 9.300132 9.129927 9.053251 29 C 6.313117 11.240666 8.095702 8.401743 8.354751 30 C 5.005045 9.988019 6.893929 7.018712 6.987719 31 C 8.185463 13.474505 10.544047 10.554461 10.470598 32 H 8.299338 5.783225 5.418798 5.614546 6.129818 33 H 4.998355 5.999732 5.571271 2.733757 3.436550 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119176 7.677192 5.200578 5.084314 38 H 4.389065 10.812230 8.817689 7.140878 7.037304 39 H 6.743096 12.805302 10.473008 9.421049 9.308712 40 H 7.148502 11.603034 8.227714 9.034590 9.001415 41 H 4.958647 9.327611 5.952224 6.590138 6.592748 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922621 6.719988 3.883142 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935826 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878072 17 C 5.171863 4.474295 4.550283 6.586846 13.652200 18 C 5.876932 4.697263 5.042642 6.827033 13.624273 19 C 5.854335 4.226516 4.602381 6.121901 12.871642 20 C 5.189081 3.492227 3.579963 5.031801 12.097841 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841305 4.853708 1.340050 8.896628 23 C 8.464713 7.974432 6.819444 2.304578 7.768995 24 C 8.872235 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331481 8.370361 2.436388 5.385378 26 C 11.290502 10.497967 9.456709 3.715767 4.829081 27 C 12.609330 11.719677 10.723705 4.856651 3.506385 28 C 13.016547 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893298 10.112867 4.213149 3.509165 30 C 10.800825 9.571886 8.762048 2.828604 4.830296 31 C 14.420515 13.253686 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588494 14.014621 34 H 4.277652 4.211283 3.686123 5.762603 13.109367 35 H 6.717972 5.603380 6.057388 7.740387 14.272624 36 H 6.272697 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872568 7.665644 3.341613 7.708175 38 H 11.137340 10.558516 9.431906 4.075382 5.628036 39 H 13.407433 12.625556 11.581721 5.820453 3.487425 40 H 12.668302 11.238220 10.563718 4.851493 3.491760 41 H 10.205716 8.824090 8.119709 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992082 43 H 3.978746 3.228537 2.077084 4.578322 11.842975 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769658 2.560710 1.565043 0.000000 16 C 4.338630 3.967127 3.593590 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837540 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064019 5.561361 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689054 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497060 10.004204 8.128191 7.292209 8.227064 27 C 12.762678 11.326784 9.363273 8.551487 9.422400 28 C 13.026411 11.765655 9.620934 8.834877 9.575753 29 C 12.065291 10.961038 8.701244 7.931405 8.566804 30 C 10.722110 9.590843 7.360336 6.558349 7.236955 31 C 14.399844 13.173550 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483175 3.737012 3.829955 2.795546 2.180507 35 H 6.035774 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552523 5.674573 6.790133 38 H 11.470706 9.839942 8.172690 7.338901 8.365203 39 H 13.631158 12.112319 10.244829 9.439310 10.353810 40 H 12.455325 11.501173 9.152768 8.425727 8.940021 41 H 10.015941 9.046880 6.723191 5.946542 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670940 4.970330 4.256547 2.987649 22 C 4.474623 5.641424 6.060495 5.462005 4.277783 23 C 6.407857 7.592263 8.189995 7.757748 6.643656 24 C 6.517468 7.594286 7.959662 7.360601 6.286519 25 C 7.820772 8.806682 9.051015 8.393181 7.398454 26 C 8.937052 9.957534 10.296019 9.709518 8.708154 27 C 10.161829 11.118425 11.365225 10.735934 9.791811 28 C 10.402955 11.258902 11.334119 10.610905 9.747323 29 C 9.468058 10.261422 10.221461 9.425541 8.602033 30 C 8.144008 8.995801 9.024502 8.245402 7.352392 31 C 11.762118 12.569398 12.582948 11.841181 11.030541 32 H 4.994005 5.232321 5.484341 5.383681 5.082659 33 H 4.294103 5.439468 6.345963 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263317 8.452353 9.129293 8.769136 7.671560 38 H 8.978559 10.067103 10.544750 10.047110 9.003636 39 H 11.041019 12.020800 12.328425 11.742692 10.788422 40 H 9.887682 10.583956 10.403017 9.542590 8.809221 41 H 7.483447 8.268538 8.183011 7.328567 6.472436 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860510 10.016240 11.359708 33 H 4.653271 5.286627 6.634088 7.234620 8.680102 34 H 3.870446 4.582420 6.217930 6.558618 7.926473 35 H 6.000602 7.046100 9.119509 8.855527 9.882835 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112921 5.920509 7.114292 43 H 2.777341 3.505473 5.240657 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749543 13.964537 12.959597 11.630842 33 H 9.535353 10.886253 11.441270 10.746808 9.377304 34 H 8.927077 10.207528 10.589840 9.768859 8.424970 35 H 11.122163 12.143734 12.059165 10.931337 9.791076 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268319 5.306644 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320600 9.469720 9.576155 8.553785 7.267133 43 H 7.738693 8.987934 9.342324 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975930 5.211653 3.837772 0.000000 35 H 13.263204 6.136679 7.332019 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818789 37 H 6.600100 10.702228 7.246459 6.963591 10.042284 38 H 4.577257 12.504119 9.267405 8.838244 11.399820 39 H 2.671444 14.637281 11.605954 11.018114 13.107268 40 H 2.674208 13.299230 11.374067 10.289247 11.054640 41 H 4.595268 10.878921 8.945069 7.879072 8.937690 42 H 10.898834 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495620 10.404715 8.888839 43 H 3.319246 6.071370 7.702999 9.812194 9.057408 41 42 43 41 H 0.000000 42 H 6.523307 0.000000 43 H 6.685865 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277545542 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000022 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3018. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2823 1266. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3018. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 1948 1832. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000849 0.000000131 0.000000274 2 9 -0.000001275 -0.000001448 0.000000636 3 9 -0.000001288 -0.000000020 -0.000000517 4 8 0.000000076 -0.000000003 0.000000058 5 1 0.000000058 -0.000000367 0.000000320 6 7 -0.000000895 0.000000240 -0.000000567 7 7 -0.000001248 0.000000281 -0.000000735 8 7 -0.000000733 0.000000338 -0.000000626 9 7 0.000000391 0.000000168 0.000000035 10 7 0.000001734 0.000000440 0.000000342 11 6 -0.000001270 0.000000200 -0.000000687 12 6 -0.000000447 0.000000344 -0.000000435 13 6 -0.000000537 0.000000433 -0.000000550 14 6 -0.000000354 0.000000004 -0.000000163 15 6 -0.000000839 -0.000000447 -0.000000020 16 6 -0.000000823 -0.000000745 0.000000271 17 6 -0.000001250 -0.000001065 0.000000376 18 6 -0.000001690 -0.000001117 0.000000201 19 6 -0.000001757 -0.000000772 -0.000000154 20 6 -0.000001259 -0.000000387 -0.000000188 21 6 -0.000000168 0.000000068 -0.000000168 22 6 0.000000332 0.000000064 0.000000100 23 6 0.000001265 0.000000173 0.000000345 24 6 0.000000907 0.000000199 0.000000236 25 6 0.000001103 0.000000274 0.000000243 26 6 0.000001630 0.000000327 0.000000405 27 6 0.000001790 0.000000386 0.000000451 28 6 0.000001430 0.000000333 0.000000300 29 6 0.000000898 0.000000284 0.000000157 30 6 0.000000753 0.000000207 0.000000095 31 6 0.000001592 0.000000424 0.000000384 32 1 -0.000001678 0.000000146 -0.000000819 33 1 -0.000000078 0.000000361 -0.000000325 34 1 -0.000000526 -0.000000761 0.000000403 35 1 -0.000002010 -0.000001420 0.000000317 36 1 -0.000000483 0.000000105 -0.000000270 37 1 0.000001646 0.000000204 0.000000514 38 1 0.000001917 0.000000336 0.000000520 39 1 0.000002204 0.000000431 0.000000571 40 1 0.000000614 0.000000272 0.000000044 41 1 0.000000328 0.000000178 -0.000000008 42 1 -0.000000774 0.000000524 -0.000000752 43 1 -0.000000137 0.000000679 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 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 0.000000012 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= 3.18D-11 DEPred=-2.26D-12 R=-1.41D+01 Trust test=-1.41D+01 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.03795203D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 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 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 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2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00000 -0.00000 0.09491 D46 -3.03436 0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00000 -0.00000 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00000 -0.00000 2.22541 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 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0.05688 D81 0.06756 -0.00000 0.00000 -0.00002 -0.00002 0.06754 D82 -3.07372 -0.00000 0.00000 -0.00002 -0.00002 -3.07374 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 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=-1.020813D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197586 5.351219 7.723074 2 9 0 -0.351445 7.412388 1.488955 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744504 5.923782 5.048024 5 1 0 1.798218 5.735784 4.992920 6 7 0 5.145897 6.096526 1.610931 7 7 0 4.904096 8.155169 2.515772 8 7 0 4.750342 7.200306 3.458159 9 7 0 1.890981 7.721232 8.747829 10 7 0 -0.116462 9.160990 15.935329 11 6 0 5.139596 7.442891 1.429932 12 6 0 4.892687 5.982993 2.900739 13 6 0 4.428731 7.546258 4.818429 14 6 0 2.933033 7.315287 5.139482 15 6 0 2.023391 8.094936 4.132477 16 6 0 1.200374 7.391782 3.247524 17 6 0 0.433759 8.101276 2.335457 18 6 0 0.406884 9.497970 2.325295 19 6 0 1.252950 10.178778 3.177283 20 6 0 2.057617 9.486813 4.038908 21 6 0 2.582352 7.838042 6.474528 22 6 0 2.215818 7.116936 7.596726 23 6 0 1.756138 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061405 6.429075 12.131476 27 6 0 0.705782 6.899093 13.385334 28 6 0 0.549584 8.275699 13.592401 29 6 0 0.753424 9.173306 12.535713 30 6 0 1.108315 8.692877 11.286399 31 6 0 0.182255 8.764377 14.884820 32 1 0 5.319718 7.913513 0.472836 33 1 0 4.804475 5.067715 3.467805 34 1 0 1.182468 6.309112 3.206037 35 1 0 -0.322596 9.997903 1.688771 36 1 0 2.599811 8.915537 6.602660 37 1 0 1.593525 4.616947 9.948375 38 1 0 1.182657 5.360137 11.993173 39 1 0 0.549761 6.207024 14.205483 40 1 0 0.632175 10.238556 12.699469 41 1 0 1.267614 9.378798 10.462041 42 1 0 4.684206 8.594217 4.960699 43 1 0 5.018562 6.927912 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043452 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653949 5.607054 4.196444 4.772310 7 N 6.504102 5.406180 3.606369 4.006898 4.651469 8 N 5.303318 5.472748 3.704693 2.860169 3.635292 9 N 2.600210 7.603625 4.751535 4.200939 4.248524 10 N 9.343998 14.553713 11.586848 11.713157 11.624730 11 C 7.254940 5.491443 4.846732 4.597254 5.174350 12 C 5.560362 5.615801 4.974265 3.037932 3.743538 13 C 4.270031 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633507 2.789473 2.479143 17 C 6.300819 1.344499 4.095220 4.176008 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631968 4.189152 2.863390 2.976873 23 C 1.686710 8.355094 6.609419 4.428840 4.357954 24 C 2.559289 8.494374 6.074201 4.894456 4.864182 25 C 3.990160 9.714678 7.077527 6.353436 6.299853 26 C 4.678321 10.780830 8.432083 7.298180 7.209891 27 C 6.056614 11.954290 9.446304 8.638192 8.542794 28 C 6.761471 12.167604 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095700 8.401743 8.354752 30 C 5.005045 9.988016 6.893927 7.018712 6.987721 31 C 8.185463 13.474491 10.544045 10.554461 10.470597 32 H 8.299338 5.783227 5.418800 5.614544 6.129814 33 H 4.998356 5.999738 5.571271 2.733757 3.436550 34 H 4.727753 2.553131 4.533223 2.445680 1.975045 35 H 8.022207 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119166 7.677192 5.200578 5.084313 38 H 4.389066 10.812206 8.817691 7.140879 7.037298 39 H 6.743096 12.805279 10.473009 9.421049 9.308707 40 H 7.148502 11.603033 8.227710 9.034590 9.001418 41 H 4.958647 9.327615 5.952221 6.590138 6.592752 42 H 4.932650 6.229567 2.322682 3.301710 4.062094 43 H 3.922625 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565081 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777676 11.369096 15 C 4.483512 3.303910 2.948105 4.632350 12.042539 16 C 4.463550 3.851724 3.561362 5.553272 12.878064 17 C 5.171867 4.474297 4.550285 6.586839 13.652189 18 C 5.876937 4.697266 5.042645 6.827026 13.624260 19 C 5.854339 4.226518 4.602384 6.121895 12.871632 20 C 5.189084 3.492229 3.579965 5.031797 12.097835 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841306 4.853709 1.340050 8.896628 23 C 8.464714 7.974434 6.819447 2.304577 7.768996 24 C 8.872236 8.023580 7.007090 1.339337 6.856053 25 C 10.294593 9.331484 8.370364 2.436388 5.385378 26 C 11.290506 10.497973 9.456715 3.715767 4.829081 27 C 12.609334 11.719682 10.723711 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893297 10.112866 4.213148 3.509165 30 C 10.800824 9.571885 8.762046 2.828603 4.830296 31 C 14.420517 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014623 34 H 4.277654 4.211283 3.686124 5.762598 13.109359 35 H 6.717978 5.603384 6.057391 7.740379 14.272607 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872570 7.665647 3.341613 7.708177 38 H 11.137347 10.558525 9.431916 4.075383 5.628036 39 H 13.407439 12.625563 11.581729 5.820453 3.487425 40 H 12.668299 11.238217 10.563715 4.851492 3.491760 41 H 10.205712 8.824085 8.119704 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992086 43 H 3.978746 3.228538 2.077084 4.578326 11.842980 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968773 4.736349 3.837539 2.399219 18 C 5.236754 5.727882 5.118608 4.366369 2.801340 19 C 5.064024 5.561365 4.439494 3.856486 2.418341 20 C 4.525811 4.648634 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577741 2.567447 3.604793 23 C 8.823938 7.182669 5.640567 4.728964 5.828510 24 C 9.024814 7.610192 5.689058 4.789557 5.745715 25 C 10.388016 9.035297 7.007983 6.158270 7.019673 26 C 11.497065 10.004210 8.128199 7.292210 8.227058 27 C 12.762682 11.326789 9.363281 8.551487 9.422393 28 C 13.026413 11.765657 9.620938 8.834877 9.575748 29 C 12.065290 10.961037 8.701243 7.931404 8.566801 30 C 10.722109 9.590841 7.360334 6.558348 7.236953 31 C 14.399846 13.173552 10.993115 10.229284 10.929355 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483176 3.737016 3.829956 2.795546 2.180507 35 H 6.035779 6.692350 6.195194 5.450042 3.885440 36 H 5.947798 5.249886 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552526 5.674573 6.790130 38 H 11.470714 9.839951 8.172702 7.338903 8.365195 39 H 13.631164 12.112326 10.244839 9.439311 10.353803 40 H 12.455322 11.501170 9.152764 8.425726 8.940019 41 H 10.015936 9.046875 6.723185 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474619 5.641419 6.060491 5.462002 4.277781 23 C 6.407851 7.592255 8.189987 7.757743 6.643653 24 C 6.517462 7.594278 7.959654 7.360595 6.286516 25 C 7.820765 8.806673 9.051005 8.393174 7.398449 26 C 8.937041 9.957519 10.296003 9.709507 8.708148 27 C 10.161818 11.118410 11.365208 10.735922 9.791804 28 C 10.402947 11.258892 11.334107 10.610896 9.747317 29 C 9.468054 10.261417 10.221455 9.425535 8.602030 30 C 8.144005 8.995798 9.024497 8.245397 7.352389 31 C 11.762110 12.569386 12.582936 11.841171 11.030535 32 H 4.994006 5.232324 5.484346 5.383685 5.082661 33 H 4.294107 5.439473 6.345967 6.230626 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891403 2.682006 37 H 7.263311 8.452345 9.129285 8.769130 7.671556 38 H 8.978544 10.067084 10.544730 10.047097 9.003629 39 H 11.041005 12.020781 12.328406 11.742678 10.788415 40 H 9.887681 10.583954 10.403014 9.542587 8.809218 41 H 7.483449 8.268540 8.183013 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016241 11.359710 33 H 4.653271 5.286628 6.634090 7.234622 8.680103 34 H 3.870444 4.582416 6.217925 6.558612 7.926467 35 H 6.000600 7.046095 9.119500 8.855517 9.882822 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158388 6.875999 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112926 5.920514 7.114296 43 H 2.777341 3.505476 5.240662 5.412080 6.726023 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500426 13.749547 13.964539 12.959596 11.630841 33 H 9.535358 10.886258 11.441272 10.746806 9.377303 34 H 8.927066 10.207517 10.589833 9.768856 8.424968 35 H 11.122143 12.143714 12.059150 10.931329 9.791070 36 H 6.254358 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320610 9.469729 9.576160 8.553785 7.267132 43 H 7.738706 8.987945 9.342329 8.528647 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975923 5.211653 3.837776 0.000000 35 H 13.263189 6.136685 7.332025 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702229 7.246460 6.963585 10.042274 38 H 4.577257 12.504126 9.267414 8.838230 11.399796 39 H 2.671444 14.637287 11.605961 11.018101 13.107244 40 H 2.674208 13.299227 11.374063 10.289247 11.054636 41 H 4.595268 10.878917 8.945064 7.879075 8.937692 42 H 10.898839 4.583465 3.831372 4.534613 6.143608 43 H 10.716426 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109037 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495634 10.404727 8.888834 43 H 3.319245 6.071376 7.703017 9.812209 9.057403 41 42 43 41 H 0.000000 42 H 6.523300 0.000000 43 H 6.685857 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278400389 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1770. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 765 617. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1770. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2164 1833. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000900 0.000000105 0.000000277 2 9 -0.000001276 -0.000001451 0.000000638 3 9 -0.000001291 -0.000000017 -0.000000518 4 8 0.000000031 -0.000000090 0.000000077 5 1 0.000000119 -0.000000344 0.000000326 6 7 -0.000000809 0.000000235 -0.000000535 7 7 -0.000001249 0.000000270 -0.000000742 8 7 -0.000000725 0.000000361 -0.000000558 9 7 0.000000427 0.000000137 0.000000062 10 7 0.000001734 0.000000452 0.000000375 11 6 -0.000001317 0.000000219 -0.000000730 12 6 -0.000000528 0.000000315 -0.000000480 13 6 -0.000000471 0.000000417 -0.000000546 14 6 -0.000000351 0.000000006 -0.000000154 15 6 -0.000000831 -0.000000357 -0.000000036 16 6 -0.000000846 -0.000000762 0.000000252 17 6 -0.000001291 -0.000001128 0.000000353 18 6 -0.000001713 -0.000001109 0.000000179 19 6 -0.000001661 -0.000000731 -0.000000068 20 6 -0.000001301 -0.000000402 -0.000000235 21 6 -0.000000193 0.000000079 -0.000000100 22 6 0.000000296 0.000000126 0.000000002 23 6 0.000001208 0.000000188 0.000000375 24 6 0.000000923 0.000000196 0.000000210 25 6 0.000001100 0.000000237 0.000000263 26 6 0.000001634 0.000000321 0.000000430 27 6 0.000001800 0.000000378 0.000000442 28 6 0.000001427 0.000000368 0.000000318 29 6 0.000000893 0.000000274 0.000000147 30 6 0.000000724 0.000000255 0.000000139 31 6 0.000001605 0.000000386 0.000000288 32 1 -0.000001674 0.000000146 -0.000000812 33 1 -0.000000078 0.000000373 -0.000000332 34 1 -0.000000515 -0.000000767 0.000000401 35 1 -0.000002013 -0.000001411 0.000000295 36 1 -0.000000474 0.000000083 -0.000000277 37 1 0.000001649 0.000000215 0.000000516 38 1 0.000001928 0.000000349 0.000000522 39 1 0.000002212 0.000000431 0.000000566 40 1 0.000000614 0.000000259 0.000000036 41 1 0.000000325 0.000000175 -0.000000006 42 1 -0.000000791 0.000000515 -0.000000739 43 1 -0.000000151 0.000000698 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000010 Search for a local minimum. Step number 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= -1.36D-11 DEPred=-1.02D-12 R= 1.34D+01 Trust test= 1.34D+01 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.43542191D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 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0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 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0.06756 D82 -3.07374 0.00000 0.00000 0.00001 0.00001 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.522899D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197579 5.351219 7.723074 2 9 0 -0.351438 7.412394 1.488945 3 9 0 2.969389 10.153668 4.811160 4 8 0 2.744496 5.923782 5.048024 5 1 0 1.798210 5.735786 4.992919 6 7 0 5.145897 6.096524 1.610933 7 7 0 4.904099 8.155167 2.515776 8 7 0 4.750340 7.200303 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116454 9.160988 15.935333 11 6 0 5.139599 7.442889 1.429937 12 6 0 4.892683 5.982991 2.900741 13 6 0 4.428727 7.546255 4.818432 14 6 0 2.933028 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132475 16 6 0 1.200375 7.391785 3.247519 17 6 0 0.433764 8.101281 2.335449 18 6 0 0.406892 9.497975 2.325288 19 6 0 1.252957 10.178781 3.177278 20 6 0 2.057619 9.486814 4.038906 21 6 0 2.582347 7.838042 6.474528 22 6 0 2.215813 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061423 6.429076 12.131481 27 6 0 0.705802 6.899093 13.385340 28 6 0 0.549587 8.275698 13.592404 29 6 0 0.753409 9.173304 12.535712 30 6 0 1.108299 8.692876 11.286396 31 6 0 0.182261 8.764376 14.884823 32 1 0 5.319725 7.913512 0.472842 33 1 0 4.804467 5.067712 3.467806 34 1 0 1.182467 6.309115 3.206032 35 1 0 -0.322585 9.997910 1.688760 36 1 0 2.599807 8.915537 6.602659 37 1 0 1.593519 4.616948 9.948375 38 1 0 1.182689 5.360139 11.993181 39 1 0 0.549795 6.207025 14.205492 40 1 0 0.632147 10.238553 12.699465 41 1 0 1.267584 9.378796 10.462036 42 1 0 4.684204 8.594212 4.960704 43 1 0 5.018555 6.927907 5.499764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653945 5.607053 4.196446 4.772312 7 N 6.504100 5.406179 3.606368 4.006899 4.651471 8 N 5.303316 5.472745 3.704693 2.860170 3.635293 9 N 2.600210 7.603632 4.751535 4.200939 4.248524 10 N 9.343997 14.553725 11.586849 11.713157 11.624731 11 C 7.254939 5.491440 4.846731 4.597256 5.174353 12 C 5.560361 5.615797 4.974265 3.037933 3.743539 13 C 4.270029 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176008 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697904 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770325 6.631972 4.189152 2.863390 2.976874 23 C 1.686710 8.355102 6.609419 4.428839 4.357955 24 C 2.559289 8.494383 6.074201 4.894456 4.864183 25 C 3.990160 9.714688 7.077528 6.353435 6.299854 26 C 4.678320 10.780847 8.432083 7.298179 7.209894 27 C 6.056614 11.954307 9.446303 8.638191 8.542797 28 C 6.761471 12.167615 9.300132 9.129927 9.053251 29 C 6.313117 11.240665 8.095702 8.401743 8.354751 30 C 5.005045 9.988019 6.893929 7.018712 6.987719 31 C 8.185463 13.474504 10.544046 10.554461 10.470598 32 H 8.299338 5.783224 5.418799 5.614546 6.129817 33 H 4.998354 5.999733 5.571271 2.733757 3.436550 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119175 7.677192 5.200578 5.084314 38 H 4.389065 10.812228 8.817689 7.140878 7.037304 39 H 6.743096 12.805300 10.473008 9.421049 9.308712 40 H 7.148502 11.603033 8.227713 9.034590 9.001415 41 H 4.958647 9.327612 5.952224 6.590138 6.592748 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922621 6.719988 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878072 17 C 5.171863 4.474295 4.550283 6.586845 13.652199 18 C 5.876932 4.697264 5.042642 6.827032 13.624272 19 C 5.854335 4.226516 4.602382 6.121900 12.871641 20 C 5.189082 3.492227 3.579964 5.031800 12.097840 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853708 1.340050 8.896628 23 C 8.464713 7.974432 6.819444 2.304578 7.768995 24 C 8.872235 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331482 8.370361 2.436388 5.385378 26 C 11.290502 10.497968 9.456709 3.715767 4.829081 27 C 12.609330 11.719677 10.723706 4.856651 3.506385 28 C 13.016547 11.902436 11.022960 5.057337 2.591653 29 C 12.170099 10.893298 10.112867 4.213149 3.509165 30 C 10.800825 9.571886 8.762048 2.828604 4.830296 31 C 14.420515 13.253687 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588493 14.014621 34 H 4.277652 4.211283 3.686123 5.762602 13.109366 35 H 6.717972 5.603381 6.057388 7.740386 14.272623 36 H 6.272698 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872568 7.665644 3.341613 7.708175 38 H 11.137340 10.558516 9.431907 4.075382 5.628036 39 H 13.407433 12.625556 11.581721 5.820453 3.487425 40 H 12.668302 11.238220 10.563718 4.851493 3.491760 41 H 10.205716 8.824089 8.119709 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992082 43 H 3.978746 3.228537 2.077084 4.578323 11.842975 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769659 2.560710 1.565043 0.000000 16 C 4.338630 3.967127 3.593590 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837539 2.399219 18 C 5.236750 5.727878 5.118607 4.366369 2.801340 19 C 5.064020 5.561361 4.439493 3.856486 2.418341 20 C 4.525809 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689055 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497060 10.004205 8.128192 7.292210 8.227064 27 C 12.762678 11.326784 9.363274 8.551487 9.422399 28 C 13.026411 11.765655 9.620935 8.834877 9.575752 29 C 12.065291 10.961038 8.701244 7.931404 8.566804 30 C 10.722110 9.590843 7.360336 6.558349 7.236955 31 C 14.399844 13.173550 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483175 3.737012 3.829955 2.795546 2.180507 35 H 6.035775 6.692346 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552523 5.674572 6.790133 38 H 11.470707 9.839942 8.172691 7.338901 8.365202 39 H 13.631158 12.112319 10.244830 9.439310 10.353810 40 H 12.455325 11.501173 9.152768 8.425727 8.940021 41 H 10.015940 9.046879 6.723191 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970329 4.256547 2.987648 22 C 4.474623 5.641423 6.060495 5.462005 4.277783 23 C 6.407857 7.592262 8.189994 7.757748 6.643656 24 C 6.517467 7.594286 7.959662 7.360600 6.286519 25 C 7.820771 8.806681 9.051014 8.393181 7.398453 26 C 8.937052 9.957533 10.296018 9.709517 8.708154 27 C 10.161829 11.118424 11.365223 10.735933 9.791810 28 C 10.402954 11.258901 11.334118 10.610904 9.747322 29 C 9.468057 10.261421 10.221460 9.425540 8.602033 30 C 8.144008 8.995801 9.024501 8.245401 7.352392 31 C 11.762117 12.569397 12.582947 11.841180 11.030540 32 H 4.994005 5.232321 5.484342 5.383682 5.082660 33 H 4.294104 5.439469 6.345963 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263316 8.452352 9.129293 8.769135 7.671559 38 H 8.978558 10.067101 10.544748 10.047108 9.003635 39 H 11.041018 12.020798 12.328424 11.742691 10.788421 40 H 9.887682 10.583955 10.403017 9.542590 8.809221 41 H 7.483447 8.268538 8.183011 7.328566 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811436 9.860510 10.016240 11.359709 33 H 4.653271 5.286627 6.634088 7.234620 8.680101 34 H 3.870445 4.582419 6.217930 6.558617 7.926473 35 H 6.000602 7.046100 9.119509 8.855526 9.882833 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112922 5.920510 7.114292 43 H 2.777341 3.505473 5.240657 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749544 13.964537 12.959597 11.630842 33 H 9.535353 10.886253 11.441270 10.746808 9.377304 34 H 8.927076 10.207527 10.589840 9.768859 8.424969 35 H 11.122161 12.143732 12.059164 10.931336 9.791076 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320601 9.469721 9.576156 8.553786 7.267133 43 H 7.738694 8.987935 9.342324 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975929 5.211653 3.837772 0.000000 35 H 13.263203 6.136679 7.332020 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818789 37 H 6.600100 10.702228 7.246458 6.963590 10.042283 38 H 4.577257 12.504119 9.267406 8.838243 11.399818 39 H 2.671444 14.637282 11.605954 11.018113 13.107266 40 H 2.674208 13.299230 11.374066 10.289247 11.054639 41 H 4.595268 10.878921 8.945068 7.879073 8.937690 42 H 10.898835 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495621 10.404716 8.888839 43 H 3.319246 6.071371 7.703001 9.812195 9.057408 41 42 43 41 H 0.000000 42 H 6.523307 0.000000 43 H 6.685865 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168472 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277647141 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000014 0.000008 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2485. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2529. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1765 1231. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 4 cycles NFock= 4 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 0.000000855 0.000000135 0.000000293 2 9 -0.000001273 -0.000001448 0.000000637 3 9 -0.000001265 0.000000005 -0.000000498 4 8 0.000000067 -0.000000019 0.000000063 5 1 0.000000066 -0.000000368 0.000000319 6 7 -0.000000877 0.000000233 -0.000000552 7 7 -0.000001251 0.000000274 -0.000000728 8 7 -0.000000726 0.000000336 -0.000000624 9 7 0.000000400 0.000000157 0.000000021 10 7 0.000001733 0.000000443 0.000000351 11 6 -0.000001281 0.000000212 -0.000000699 12 6 -0.000000467 0.000000345 -0.000000436 13 6 -0.000000527 0.000000423 -0.000000552 14 6 -0.000000351 0.000000041 -0.000000153 15 6 -0.000000838 -0.000000484 -0.000000022 16 6 -0.000000823 -0.000000726 0.000000272 17 6 -0.000001251 -0.000001076 0.000000382 18 6 -0.000001716 -0.000001170 0.000000178 19 6 -0.000001757 -0.000000658 -0.000000159 20 6 -0.000001265 -0.000000457 -0.000000190 21 6 -0.000000177 0.000000056 -0.000000158 22 6 0.000000325 0.000000076 0.000000091 23 6 0.000001260 0.000000166 0.000000327 24 6 0.000000915 0.000000203 0.000000223 25 6 0.000001102 0.000000271 0.000000247 26 6 0.000001623 0.000000318 0.000000432 27 6 0.000001783 0.000000430 0.000000459 28 6 0.000001422 0.000000344 0.000000332 29 6 0.000000894 0.000000255 0.000000189 30 6 0.000000747 0.000000232 0.000000108 31 6 0.000001614 0.000000391 0.000000298 32 1 -0.000001677 0.000000147 -0.000000821 33 1 -0.000000076 0.000000364 -0.000000329 34 1 -0.000000524 -0.000000758 0.000000403 35 1 -0.000002006 -0.000001413 0.000000318 36 1 -0.000000481 0.000000097 -0.000000272 37 1 0.000001646 0.000000209 0.000000515 38 1 0.000001916 0.000000335 0.000000516 39 1 0.000002204 0.000000432 0.000000557 40 1 0.000000620 0.000000265 0.000000037 41 1 0.000000333 0.000000176 -0.000000009 42 1 -0.000000775 0.000000522 -0.000000749 43 1 -0.000000139 0.000000684 -0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 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 0.000000016 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 Trust test= 0.00D+00 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-3.50853116D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 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D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.207546D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197589 5.351219 7.723075 2 9 0 -0.351448 7.412383 1.488960 3 9 0 2.969386 10.153668 4.811158 4 8 0 2.744508 5.923782 5.048025 5 1 0 1.798222 5.735783 4.992920 6 7 0 5.145898 6.096528 1.610929 7 7 0 4.904094 8.155172 2.515769 8 7 0 4.750343 7.200308 3.458158 9 7 0 1.890982 7.721232 8.747829 10 7 0 -0.116465 9.160991 15.935327 11 6 0 5.139594 7.442893 1.429930 12 6 0 4.892690 5.982996 2.900738 13 6 0 4.428733 7.546261 4.818428 14 6 0 2.933036 7.315287 5.139483 15 6 0 2.023392 8.094934 4.132478 16 6 0 1.200374 7.391780 3.247527 17 6 0 0.433756 8.101273 2.335461 18 6 0 0.406880 9.497967 2.325299 19 6 0 1.252945 10.178776 3.177286 20 6 0 2.057615 9.486811 4.038909 21 6 0 2.582355 7.838042 6.474529 22 6 0 2.215821 7.116935 7.596726 23 6 0 1.756140 5.499255 9.344247 24 6 0 1.640008 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067665 26 6 0 1.061394 6.429075 12.131472 27 6 0 0.705770 6.899093 13.385331 28 6 0 0.549582 8.275700 13.592400 29 6 0 0.753434 9.173307 12.535715 30 6 0 1.108325 8.692878 11.286400 31 6 0 0.182253 8.764378 14.884818 32 1 0 5.319715 7.913515 0.472834 33 1 0 4.804480 5.067717 3.467805 34 1 0 1.182469 6.309109 3.206040 35 1 0 -0.322603 9.997898 1.688776 36 1 0 2.599814 8.915536 6.602660 37 1 0 1.593528 4.616947 9.948375 38 1 0 1.182636 5.360136 11.993168 39 1 0 0.549740 6.207023 14.205477 40 1 0 0.632193 10.238558 12.699473 41 1 0 1.267633 9.378800 10.462045 42 1 0 4.684207 8.594219 4.960697 43 1 0 5.018565 6.927915 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043449 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439573 4.574098 0.966353 0.000000 6 N 6.826883 5.653951 5.607054 4.196444 4.772309 7 N 6.504102 5.406181 3.606368 4.006898 4.651468 8 N 5.303319 5.472749 3.704693 2.860169 3.635291 9 N 2.600210 7.603622 4.751535 4.200939 4.248524 10 N 9.343998 14.553706 11.586846 11.713157 11.624730 11 C 7.254941 5.491444 4.846732 4.597254 5.174349 12 C 5.560364 5.615803 4.974265 3.037932 3.743537 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522245 3.618553 2.365142 2.464171 2.521242 16 C 5.018850 2.345450 3.633507 2.789473 2.479142 17 C 6.300816 1.344499 4.095220 4.176008 3.810433 18 C 7.038333 2.371536 3.629859 5.064834 4.817267 19 C 6.697899 3.616276 2.369882 4.881537 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800369 2.877276 2.392822 2.688777 22 C 1.770325 6.631965 4.189152 2.863390 2.976874 23 C 1.686710 8.355090 6.609419 4.428840 4.357954 24 C 2.559289 8.494370 6.074201 4.894456 4.864182 25 C 3.990160 9.714673 7.077527 6.353436 6.299853 26 C 4.678321 10.780820 8.432083 7.298180 7.209889 27 C 6.056615 11.954280 9.446303 8.638192 8.542792 28 C 6.761471 12.167598 9.300130 9.129927 9.053250 29 C 6.313117 11.240659 8.095698 8.401744 8.354754 30 C 5.005045 9.988015 6.893926 7.018712 6.987723 31 C 8.185463 13.474485 10.544044 10.554461 10.470597 32 H 8.299339 5.783228 5.418800 5.614543 6.129813 33 H 4.998357 5.999740 5.571271 2.733757 3.436550 34 H 4.727751 2.553131 4.533223 2.445681 1.975044 35 H 8.022204 2.593386 4.539904 6.106566 5.794903 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119161 7.677192 5.200578 5.084312 38 H 4.389066 10.812193 8.817692 7.140879 7.037295 39 H 6.743096 12.805266 10.473009 9.421049 9.308705 40 H 7.148502 11.603034 8.227708 9.034590 9.001420 41 H 4.958648 9.327619 5.952219 6.590139 6.592756 42 H 4.932651 6.229568 2.322682 3.301710 4.062094 43 H 3.922628 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363224 13.535503 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321026 13 C 3.592228 2.428781 1.439948 4.680917 12.118235 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483513 3.303910 2.948106 4.632348 12.042537 16 C 4.463551 3.851724 3.561363 5.553270 12.878060 17 C 5.171868 4.474297 4.550286 6.586836 13.652183 18 C 5.876938 4.697267 5.042646 6.827023 13.624254 19 C 5.854340 4.226519 4.602385 6.121893 12.871627 20 C 5.189084 3.492229 3.579965 5.031796 12.097832 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853709 1.340050 8.896628 23 C 8.464715 7.974435 6.819448 2.304577 7.768996 24 C 8.872237 8.023581 7.007091 1.339337 6.856053 25 C 10.294594 9.331485 8.370365 2.436388 5.385378 26 C 11.290509 10.497976 9.456719 3.715767 4.829081 27 C 12.609337 11.719685 10.723715 4.856651 3.506385 28 C 13.016549 11.902439 11.022963 5.057337 2.591653 29 C 12.170097 10.893296 10.112866 4.213148 3.509164 30 C 10.800823 9.571884 8.762045 2.828602 4.830296 31 C 14.420518 13.253690 12.404932 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588495 14.014624 34 H 4.277656 4.211284 3.686125 5.762596 13.109356 35 H 6.717980 5.603385 6.057392 7.740375 14.272600 36 H 6.272697 4.752950 4.177879 2.555495 9.723018 37 H 9.182674 8.872571 7.665648 3.341613 7.708178 38 H 11.137351 10.558530 9.431922 4.075383 5.628036 39 H 13.407443 12.625567 11.581733 5.820453 3.487425 40 H 12.668297 11.238214 10.563712 4.851491 3.491760 41 H 10.205710 8.824082 8.119700 2.464677 5.649777 42 H 4.203875 2.493749 2.050607 4.786082 11.992088 43 H 3.978746 3.228538 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338632 3.967131 3.593591 2.566605 1.398186 17 C 4.837185 4.968775 4.736349 3.837539 2.399219 18 C 5.236755 5.727883 5.118608 4.366369 2.801340 19 C 5.064025 5.561366 4.439494 3.856486 2.418342 20 C 4.525811 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523020 3.577742 2.567447 3.604791 23 C 8.823939 7.182671 5.640569 4.728964 5.828508 24 C 9.024815 7.610193 5.689059 4.789558 5.745713 25 C 10.388017 9.035298 7.007985 6.158270 7.019671 26 C 11.497067 10.004213 8.128204 7.292211 8.227055 27 C 12.762685 11.326792 9.363284 8.551487 9.422390 28 C 13.026414 11.765658 9.620939 8.834877 9.575746 29 C 12.065289 10.961036 8.701242 7.931403 8.566800 30 C 10.722108 9.590840 7.360333 6.558348 7.236953 31 C 14.399846 13.173553 10.993117 10.229283 10.929353 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483176 3.737017 3.829957 2.795546 2.180507 35 H 6.035781 6.692352 6.195195 5.450042 3.885440 36 H 5.947798 5.249886 2.898852 2.193792 2.665980 37 H 9.650102 7.900618 6.552528 5.674573 6.790128 38 H 11.470718 9.839956 8.172709 7.338904 8.365191 39 H 13.631168 12.112330 10.244844 9.439312 10.353799 40 H 12.455320 11.501167 9.152761 8.425725 8.940019 41 H 10.015934 9.046872 6.723181 5.946539 6.502530 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538723 4.670937 4.970327 4.256545 2.987647 22 C 4.474618 5.641417 6.060488 5.462000 4.277780 23 C 6.407848 7.592251 8.189983 7.757740 6.643652 24 C 6.517459 7.594274 7.959650 7.360592 6.286514 25 C 7.820762 8.806668 9.051001 8.393170 7.398447 26 C 8.937035 9.957511 10.295995 9.709501 8.708145 27 C 10.161812 11.118402 11.365200 10.735916 9.791801 28 C 10.402944 11.258886 11.334102 10.610892 9.747315 29 C 9.468053 10.261415 10.221453 9.425533 8.602028 30 C 8.144005 8.995797 9.024496 8.245396 7.352388 31 C 11.762106 12.569381 12.582930 11.841166 11.030532 32 H 4.994006 5.232325 5.484347 5.383687 5.082662 33 H 4.294109 5.439475 6.345969 6.230628 5.234484 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941723 4.854258 4.841900 3.891403 2.682006 37 H 7.263307 8.452341 9.129281 8.769128 7.671555 38 H 8.978536 10.067073 10.544720 10.047090 9.003625 39 H 11.040998 12.020770 12.328396 11.742671 10.788411 40 H 9.887682 10.583955 10.403015 9.542586 8.809218 41 H 7.483451 8.268543 8.183015 7.328567 6.472435 42 H 4.064223 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470384 5.546247 4.968858 3.756113 2.421038 30 C 5.104666 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860512 10.016242 11.359710 33 H 4.653271 5.286628 6.634092 7.234623 8.680105 34 H 3.870444 4.582415 6.217922 6.558610 7.926464 35 H 6.000599 7.046092 9.119496 8.855512 9.882817 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209236 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652971 3.404579 40 H 6.950938 6.187926 5.914541 4.624443 3.405366 41 H 4.472440 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901787 6.112928 5.920516 7.114298 43 H 2.777342 3.505477 5.240665 5.412083 6.726026 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500429 13.749550 13.964539 12.959595 11.630840 33 H 9.535362 10.886261 11.441273 10.746806 9.377302 34 H 8.927060 10.207511 10.589830 9.768856 8.424968 35 H 11.122134 12.143703 12.059143 10.931326 9.791069 36 H 6.254358 7.325167 7.312271 6.219060 4.920522 37 H 2.886674 4.220067 5.268322 5.306647 4.317285 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320615 9.469734 9.576161 8.553783 7.267130 43 H 7.738712 8.987951 9.342332 8.528646 7.203491 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859957 4.163398 0.000000 34 H 11.975919 5.211654 3.837778 0.000000 35 H 13.263181 6.136686 7.332026 4.263156 0.000000 36 H 8.629113 6.780611 5.430800 4.509918 5.818787 37 H 6.600103 10.702230 7.246462 6.963582 10.042270 38 H 4.577257 12.504129 9.267420 8.838222 11.399784 39 H 2.671444 14.637290 11.605966 11.018094 13.107231 40 H 2.674208 13.299225 11.374061 10.289249 11.054636 41 H 4.595268 10.878914 8.945061 7.879078 8.937695 42 H 10.898840 4.583465 3.831372 4.534613 6.143609 43 H 10.716429 5.131479 2.763152 4.512173 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611115 2.214122 0.000000 39 H 8.327165 4.662698 2.451956 0.000000 40 H 6.541639 6.332078 4.959925 4.304430 0.000000 41 H 4.109036 4.800553 4.301304 4.958711 2.479728 42 H 2.672823 7.088577 8.495642 10.404733 8.888831 43 H 3.319245 6.071379 7.703028 9.812217 9.057400 41 42 43 41 H 0.000000 42 H 6.523295 0.000000 43 H 6.685852 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278991286 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000022 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2121. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2933 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2121. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3025 2918. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000914 0.000000087 0.000000248 2 9 -0.000001275 -0.000001448 0.000000642 3 9 -0.000001325 -0.000000046 -0.000000549 4 8 0.000000018 -0.000000123 0.000000074 5 1 0.000000134 -0.000000334 0.000000329 6 7 -0.000000798 0.000000238 -0.000000517 7 7 -0.000001247 0.000000283 -0.000000763 8 7 -0.000000726 0.000000369 -0.000000536 9 7 0.000000426 0.000000147 0.000000072 10 7 0.000001732 0.000000457 0.000000386 11 6 -0.000001325 0.000000221 -0.000000727 12 6 -0.000000537 0.000000289 -0.000000511 13 6 -0.000000461 0.000000423 -0.000000549 14 6 -0.000000346 -0.000000006 -0.000000143 15 6 -0.000000831 -0.000000279 -0.000000045 16 6 -0.000000854 -0.000000789 0.000000252 17 6 -0.000001314 -0.000001144 0.000000326 18 6 -0.000001691 -0.000001041 0.000000200 19 6 -0.000001626 -0.000000849 -0.000000031 20 6 -0.000001304 -0.000000330 -0.000000247 21 6 -0.000000190 0.000000088 -0.000000108 22 6 0.000000294 0.000000138 -0.000000011 23 6 0.000001192 0.000000200 0.000000409 24 6 0.000000924 0.000000181 0.000000225 25 6 0.000001100 0.000000229 0.000000263 26 6 0.000001637 0.000000319 0.000000417 27 6 0.000001807 0.000000340 0.000000433 28 6 0.000001426 0.000000382 0.000000320 29 6 0.000000899 0.000000291 0.000000117 30 6 0.000000722 0.000000255 0.000000140 31 6 0.000001597 0.000000392 0.000000308 32 1 -0.000001674 0.000000145 -0.000000805 33 1 -0.000000078 0.000000374 -0.000000330 34 1 -0.000000510 -0.000000776 0.000000401 35 1 -0.000002014 -0.000001415 0.000000291 36 1 -0.000000475 0.000000087 -0.000000278 37 1 0.000001648 0.000000212 0.000000519 38 1 0.000001932 0.000000353 0.000000525 39 1 0.000002213 0.000000427 0.000000575 40 1 0.000000610 0.000000262 0.000000037 41 1 0.000000322 0.000000175 -0.000000007 42 1 -0.000000793 0.000000517 -0.000000738 43 1 -0.000000153 0.000000698 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002213 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000018 Search for a local minimum. Step number 210 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 2.46D-11 DEPred=-2.21D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-4.31462270D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 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-0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.452885D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197578 5.351219 7.723074 2 9 0 -0.351438 7.412394 1.488944 3 9 0 2.969389 10.153667 4.811160 4 8 0 2.744496 5.923782 5.048024 5 1 0 1.798209 5.735786 4.992919 6 7 0 5.145897 6.096525 1.610933 7 7 0 4.904099 8.155167 2.515777 8 7 0 4.750339 7.200303 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116454 9.160988 15.935333 11 6 0 5.139600 7.442890 1.429937 12 6 0 4.892683 5.982991 2.900741 13 6 0 4.428727 7.546254 4.818433 14 6 0 2.933028 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132474 16 6 0 1.200375 7.391785 3.247519 17 6 0 0.433764 8.101281 2.335448 18 6 0 0.406893 9.497975 2.325287 19 6 0 1.252957 10.178781 3.177278 20 6 0 2.057620 9.486814 4.038905 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061424 6.429076 12.131481 27 6 0 0.705803 6.899093 13.385341 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753408 9.173304 12.535712 30 6 0 1.108298 8.692876 11.286396 31 6 0 0.182261 8.764376 14.884823 32 1 0 5.319726 7.913513 0.472842 33 1 0 4.804467 5.067712 3.467806 34 1 0 1.182467 6.309115 3.206031 35 1 0 -0.322583 9.997910 1.688759 36 1 0 2.599806 8.915536 6.602659 37 1 0 1.593519 4.616948 9.948376 38 1 0 1.182691 5.360139 11.993181 39 1 0 0.549798 6.207025 14.205493 40 1 0 0.632146 10.238553 12.699465 41 1 0 1.267582 9.378796 10.462036 42 1 0 4.684204 8.594212 4.960704 43 1 0 5.018555 6.927906 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653944 5.607053 4.196446 4.772313 7 N 6.504100 5.406179 3.606368 4.006899 4.651472 8 N 5.303316 5.472745 3.704693 2.860170 3.635294 9 N 2.600210 7.603632 4.751535 4.200939 4.248524 10 N 9.343997 14.553726 11.586849 11.713156 11.624731 11 C 7.254939 5.491440 4.846730 4.597256 5.174354 12 C 5.560361 5.615796 4.974264 3.037933 3.743539 13 C 4.270028 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176009 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392823 2.688776 22 C 1.770326 6.631973 4.189152 2.863390 2.976874 23 C 1.686710 8.355103 6.609419 4.428839 4.357956 24 C 2.559289 8.494383 6.074201 4.894456 4.864183 25 C 3.990160 9.714689 7.077528 6.353435 6.299854 26 C 4.678320 10.780849 8.432083 7.298179 7.209895 27 C 6.056614 11.954309 9.446304 8.638191 8.542797 28 C 6.761471 12.167616 9.300132 9.129927 9.053251 29 C 6.313117 11.240666 8.095702 8.401743 8.354751 30 C 5.005045 9.988019 6.893929 7.018712 6.987719 31 C 8.185463 13.474505 10.544046 10.554461 10.470598 32 H 8.299338 5.783225 5.418798 5.614546 6.129818 33 H 4.998355 5.999732 5.571271 2.733757 3.436550 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119176 7.677192 5.200578 5.084314 38 H 4.389065 10.812230 8.817689 7.140878 7.037304 39 H 6.743096 12.805302 10.473008 9.421049 9.308712 40 H 7.148502 11.603034 8.227713 9.034590 9.001415 41 H 4.958647 9.327611 5.952224 6.590138 6.592748 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922620 6.719988 3.883142 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935826 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483510 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878072 17 C 5.171863 4.474295 4.550282 6.586846 13.652200 18 C 5.876931 4.697263 5.042641 6.827033 13.624273 19 C 5.854334 4.226515 4.602381 6.121901 12.871642 20 C 5.189081 3.492227 3.579963 5.031801 12.097841 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841305 4.853708 1.340050 8.896628 23 C 8.464713 7.974432 6.819444 2.304578 7.768995 24 C 8.872235 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331481 8.370361 2.436388 5.385378 26 C 11.290502 10.497967 9.456709 3.715767 4.829081 27 C 12.609330 11.719677 10.723705 4.856651 3.506385 28 C 13.016547 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893297 10.112867 4.213149 3.509164 30 C 10.800825 9.571886 8.762048 2.828604 4.830296 31 C 14.420515 13.253686 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588494 14.014621 34 H 4.277652 4.211283 3.686123 5.762603 13.109366 35 H 6.717971 5.603380 6.057387 7.740387 14.272624 36 H 6.272697 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872568 7.665644 3.341613 7.708175 38 H 11.137340 10.558516 9.431906 4.075382 5.628036 39 H 13.407433 12.625556 11.581721 5.820453 3.487425 40 H 12.668302 11.238220 10.563718 4.851493 3.491760 41 H 10.205716 8.824089 8.119709 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992082 43 H 3.978746 3.228537 2.077084 4.578322 11.842975 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769658 2.560710 1.565043 0.000000 16 C 4.338630 3.967127 3.593590 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837540 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064019 5.561361 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689054 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497060 10.004204 8.128191 7.292209 8.227064 27 C 12.762678 11.326784 9.363273 8.551487 9.422400 28 C 13.026411 11.765655 9.620934 8.834877 9.575753 29 C 12.065291 10.961038 8.701244 7.931405 8.566804 30 C 10.722110 9.590843 7.360336 6.558349 7.236956 31 C 14.399844 13.173550 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483175 3.737012 3.829955 2.795546 2.180507 35 H 6.035774 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552523 5.674573 6.790133 38 H 11.470706 9.839942 8.172690 7.338901 8.365203 39 H 13.631158 12.112319 10.244829 9.439310 10.353810 40 H 12.455325 11.501173 9.152768 8.425727 8.940021 41 H 10.015940 9.046880 6.723191 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670940 4.970330 4.256547 2.987649 22 C 4.474623 5.641424 6.060495 5.462006 4.277783 23 C 6.407857 7.592263 8.189995 7.757748 6.643656 24 C 6.517468 7.594286 7.959662 7.360601 6.286519 25 C 7.820772 8.806682 9.051015 8.393181 7.398454 26 C 8.937052 9.957534 10.296019 9.709518 8.708154 27 C 10.161829 11.118425 11.365225 10.735934 9.791811 28 C 10.402955 11.258902 11.334119 10.610905 9.747323 29 C 9.468058 10.261422 10.221461 9.425541 8.602033 30 C 8.144008 8.995802 9.024502 8.245402 7.352392 31 C 11.762118 12.569398 12.582948 11.841181 11.030541 32 H 4.994005 5.232321 5.484341 5.383681 5.082659 33 H 4.294103 5.439468 6.345962 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263317 8.452353 9.129293 8.769136 7.671560 38 H 8.978559 10.067103 10.544750 10.047110 9.003636 39 H 11.041019 12.020800 12.328425 11.742692 10.788422 40 H 9.887682 10.583956 10.403017 9.542590 8.809221 41 H 7.483447 8.268538 8.183011 7.328567 6.472436 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860510 10.016240 11.359708 33 H 4.653271 5.286627 6.634089 7.234620 8.680102 34 H 3.870445 4.582419 6.217930 6.558618 7.926473 35 H 6.000602 7.046100 9.119510 8.855527 9.882835 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112921 5.920509 7.114291 43 H 2.777341 3.505473 5.240657 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749543 13.964537 12.959597 11.630842 33 H 9.535353 10.886253 11.441270 10.746808 9.377305 34 H 8.927077 10.207527 10.589840 9.768859 8.424970 35 H 11.122163 12.143734 12.059165 10.931337 9.791076 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268319 5.306644 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320600 9.469720 9.576155 8.553785 7.267133 43 H 7.738693 8.987934 9.342324 8.528648 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975930 5.211653 3.837771 0.000000 35 H 13.263204 6.136678 7.332019 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818789 37 H 6.600100 10.702229 7.246459 6.963591 10.042284 38 H 4.577257 12.504119 9.267405 8.838244 11.399820 39 H 2.671444 14.637281 11.605954 11.018114 13.107268 40 H 2.674208 13.299230 11.374067 10.289247 11.054640 41 H 4.595268 10.878921 8.945069 7.879072 8.937690 42 H 10.898834 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495620 10.404715 8.888838 43 H 3.319246 6.071370 7.702999 9.812194 9.057408 41 42 43 41 H 0.000000 42 H 6.523307 0.000000 43 H 6.685865 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277605184 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.33D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2544 1449. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 943 573. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000848 0.000000133 0.000000274 2 9 -0.000001273 -0.000001446 0.000000638 3 9 -0.000001284 -0.000000016 -0.000000514 4 8 0.000000080 0.000000000 0.000000059 5 1 0.000000055 -0.000000368 0.000000320 6 7 -0.000000896 0.000000240 -0.000000567 7 7 -0.000001249 0.000000279 -0.000000733 8 7 -0.000000732 0.000000335 -0.000000626 9 7 0.000000392 0.000000172 0.000000031 10 7 0.000001734 0.000000439 0.000000339 11 6 -0.000001269 0.000000200 -0.000000689 12 6 -0.000000447 0.000000348 -0.000000431 13 6 -0.000000538 0.000000432 -0.000000552 14 6 -0.000000352 0.000000010 -0.000000167 15 6 -0.000000847 -0.000000458 -0.000000023 16 6 -0.000000823 -0.000000736 0.000000270 17 6 -0.000001241 -0.000001060 0.000000383 18 6 -0.000001690 -0.000001125 0.000000204 19 6 -0.000001764 -0.000000769 -0.000000163 20 6 -0.000001262 -0.000000395 -0.000000190 21 6 -0.000000167 0.000000067 -0.000000175 22 6 0.000000330 0.000000060 0.000000106 23 6 0.000001267 0.000000168 0.000000342 24 6 0.000000906 0.000000199 0.000000237 25 6 0.000001103 0.000000276 0.000000244 26 6 0.000001627 0.000000327 0.000000413 27 6 0.000001788 0.000000400 0.000000453 28 6 0.000001430 0.000000331 0.000000299 29 6 0.000000897 0.000000275 0.000000167 30 6 0.000000752 0.000000210 0.000000098 31 6 0.000001596 0.000000420 0.000000374 32 1 -0.000001678 0.000000146 -0.000000821 33 1 -0.000000077 0.000000361 -0.000000325 34 1 -0.000000526 -0.000000759 0.000000403 35 1 -0.000002008 -0.000001420 0.000000319 36 1 -0.000000483 0.000000106 -0.000000270 37 1 0.000001645 0.000000201 0.000000515 38 1 0.000001917 0.000000334 0.000000519 39 1 0.000002204 0.000000431 0.000000569 40 1 0.000000615 0.000000271 0.000000043 41 1 0.000000329 0.000000178 -0.000000009 42 1 -0.000000773 0.000000523 -0.000000752 43 1 -0.000000136 0.000000678 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000014 Search for a local minimum. Step number 211 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -2.55D-11 DEPred=-2.45D-12 R= 1.04D+01 Trust test= 1.04D+01 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.43812768D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 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2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 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0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00000 -0.00000 0.09491 D46 -3.03436 0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00000 -0.00000 -1.95968 D48 1.19423 0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00000 -0.00000 2.22541 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 -0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00000 -0.00000 -3.12866 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00002 -0.00002 -3.08503 D80 0.05689 -0.00000 0.00000 -0.00002 -0.00002 0.05688 D81 0.06756 -0.00000 0.00000 -0.00002 -0.00002 0.06754 D82 -3.07372 -0.00000 0.00000 -0.00002 -0.00002 -3.07374 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.257380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197586 5.351219 7.723074 2 9 0 -0.351445 7.412387 1.488956 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744505 5.923782 5.048024 5 1 0 1.798219 5.735784 4.992920 6 7 0 5.145897 6.096527 1.610930 7 7 0 4.904095 8.155170 2.515771 8 7 0 4.750342 7.200306 3.458159 9 7 0 1.890981 7.721232 8.747829 10 7 0 -0.116463 9.160990 15.935328 11 6 0 5.139596 7.442891 1.429932 12 6 0 4.892688 5.982994 2.900739 13 6 0 4.428731 7.546259 4.818429 14 6 0 2.933034 7.315287 5.139482 15 6 0 2.023391 8.094936 4.132477 16 6 0 1.200374 7.391782 3.247525 17 6 0 0.433758 8.101276 2.335458 18 6 0 0.406883 9.497970 2.325296 19 6 0 1.252949 10.178778 3.177284 20 6 0 2.057617 9.486812 4.038908 21 6 0 2.582353 7.838042 6.474528 22 6 0 2.215819 7.116936 7.596726 23 6 0 1.756139 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061403 6.429075 12.131475 27 6 0 0.705780 6.899093 13.385333 28 6 0 0.549583 8.275699 13.592401 29 6 0 0.753426 9.173306 12.535714 30 6 0 1.108317 8.692877 11.286399 31 6 0 0.182255 8.764377 14.884819 32 1 0 5.319718 7.913513 0.472836 33 1 0 4.804476 5.067715 3.467805 34 1 0 1.182468 6.309111 3.206038 35 1 0 -0.322598 9.997902 1.688772 36 1 0 2.599812 8.915537 6.602660 37 1 0 1.593525 4.616947 9.948375 38 1 0 1.182653 5.360137 11.993172 39 1 0 0.549757 6.207024 14.205482 40 1 0 0.632178 10.238556 12.699470 41 1 0 1.267617 9.378798 10.462042 42 1 0 4.684206 8.594217 4.960699 43 1 0 5.018562 6.927913 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043451 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826883 5.653949 5.607054 4.196444 4.772310 7 N 6.504102 5.406180 3.606368 4.006898 4.651469 8 N 5.303318 5.472748 3.704693 2.860169 3.635292 9 N 2.600210 7.603625 4.751535 4.200939 4.248524 10 N 9.343998 14.553711 11.586847 11.713157 11.624730 11 C 7.254940 5.491443 4.846732 4.597254 5.174350 12 C 5.560363 5.615801 4.974265 3.037932 3.743538 13 C 4.270032 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018851 2.345450 3.633507 2.789473 2.479143 17 C 6.300819 1.344499 4.095220 4.176008 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631967 4.189152 2.863390 2.976873 23 C 1.686710 8.355093 6.609419 4.428840 4.357954 24 C 2.559289 8.494373 6.074201 4.894456 4.864182 25 C 3.990160 9.714677 7.077527 6.353436 6.299853 26 C 4.678321 10.780828 8.432083 7.298180 7.209890 27 C 6.056615 11.954288 9.446304 8.638192 8.542793 28 C 6.761471 12.167602 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095699 8.401744 8.354752 30 C 5.005045 9.988015 6.893927 7.018712 6.987721 31 C 8.185463 13.474490 10.544045 10.554461 10.470597 32 H 8.299338 5.783227 5.418800 5.614544 6.129814 33 H 4.998356 5.999738 5.571271 2.733757 3.436550 34 H 4.727752 2.553131 4.533223 2.445680 1.975045 35 H 8.022206 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119165 7.677192 5.200578 5.084313 38 H 4.389066 10.812203 8.817691 7.140879 7.037298 39 H 6.743096 12.805276 10.473009 9.421049 9.308707 40 H 7.148502 11.603033 8.227710 9.034590 9.001418 41 H 4.958647 9.327616 5.952221 6.590138 6.592753 42 H 4.932650 6.229567 2.322682 3.301710 4.062094 43 H 3.922626 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935828 6.035555 0.000000 10 N 15.565081 14.363224 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321026 13 C 3.592228 2.428781 1.439948 4.680916 12.118234 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483512 3.303910 2.948105 4.632349 12.042539 16 C 4.463550 3.851724 3.561362 5.553271 12.878063 17 C 5.171867 4.474297 4.550285 6.586839 13.652187 18 C 5.876937 4.697266 5.042645 6.827025 13.624258 19 C 5.854339 4.226519 4.602384 6.121895 12.871631 20 C 5.189084 3.492229 3.579965 5.031797 12.097834 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841306 4.853709 1.340050 8.896628 23 C 8.464714 7.974434 6.819447 2.304577 7.768996 24 C 8.872236 8.023580 7.007090 1.339337 6.856053 25 C 10.294593 9.331484 8.370364 2.436388 5.385378 26 C 11.290507 10.497974 9.456716 3.715767 4.829081 27 C 12.609335 11.719683 10.723712 4.856651 3.506385 28 C 13.016549 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893297 10.112866 4.213148 3.509164 30 C 10.800824 9.571885 8.762046 2.828603 4.830296 31 C 14.420517 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588495 14.014623 34 H 4.277655 4.211284 3.686125 5.762598 13.109358 35 H 6.717978 5.603384 6.057391 7.740378 14.272606 36 H 6.272697 4.752951 4.177880 2.555496 9.723019 37 H 9.182674 8.872570 7.665647 3.341613 7.708177 38 H 11.137348 10.558526 9.431918 4.075383 5.628036 39 H 13.407440 12.625564 11.581730 5.820453 3.487425 40 H 12.668298 11.238216 10.563714 4.851492 3.491760 41 H 10.205712 8.824084 8.119703 2.464677 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992087 43 H 3.978746 3.228538 2.077084 4.578326 11.842981 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338632 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968774 4.736349 3.837539 2.399219 18 C 5.236754 5.727882 5.118608 4.366369 2.801340 19 C 5.064024 5.561365 4.439494 3.856486 2.418341 20 C 4.525811 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523020 3.577741 2.567447 3.604792 23 C 8.823938 7.182670 5.640568 4.728964 5.828510 24 C 9.024814 7.610192 5.689058 4.789558 5.745714 25 C 10.388016 9.035297 7.007984 6.158270 7.019673 26 C 11.497065 10.004211 8.128200 7.292210 8.227058 27 C 12.762683 11.326790 9.363281 8.551487 9.422393 28 C 13.026413 11.765658 9.620938 8.834877 9.575747 29 C 12.065290 10.961037 8.701243 7.931403 8.566801 30 C 10.722109 9.590841 7.360334 6.558348 7.236953 31 C 14.399846 13.173552 10.993116 10.229283 10.929355 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483176 3.737016 3.829956 2.795546 2.180507 35 H 6.035780 6.692351 6.195195 5.450042 3.885440 36 H 5.947798 5.249886 2.898853 2.193792 2.665980 37 H 9.650101 7.900617 6.552527 5.674573 6.790130 38 H 11.470715 9.839952 8.172704 7.338903 8.365195 39 H 13.631165 12.112327 10.244840 9.439311 10.353802 40 H 12.455322 11.501169 9.152764 8.425725 8.940019 41 H 10.015936 9.046874 6.723185 5.946539 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970327 4.256545 2.987648 22 C 4.474619 5.641419 6.060490 5.462002 4.277781 23 C 6.407851 7.592255 8.189986 7.757742 6.643653 24 C 6.517461 7.594278 7.959653 7.360594 6.286515 25 C 7.820764 8.806672 9.051004 8.393173 7.398449 26 C 8.937040 9.957517 10.296002 9.709506 8.708148 27 C 10.161817 11.118408 11.365207 10.735921 9.791804 28 C 10.402946 11.258890 11.334106 10.610895 9.747317 29 C 9.468054 10.261416 10.221454 9.425535 8.602029 30 C 8.144005 8.995798 9.024497 8.245397 7.352389 31 C 11.762109 12.569385 12.582934 11.841170 11.030534 32 H 4.994006 5.232324 5.484346 5.383686 5.082661 33 H 4.294108 5.439474 6.345968 6.230627 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854258 4.841901 3.891403 2.682006 37 H 7.263310 8.452344 9.129285 8.769130 7.671556 38 H 8.978543 10.067081 10.544728 10.047095 9.003628 39 H 11.041004 12.020778 12.328404 11.742677 10.788414 40 H 9.887681 10.583954 10.403014 9.542586 8.809218 41 H 7.483449 8.268541 8.183013 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016241 11.359710 33 H 4.653271 5.286628 6.634091 7.234622 8.680104 34 H 3.870444 4.582416 6.217924 6.558612 7.926466 35 H 6.000600 7.046094 9.119499 8.855516 9.882821 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652970 3.404579 40 H 6.950938 6.187926 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112926 5.920514 7.114297 43 H 2.777341 3.505476 5.240663 5.412081 6.726024 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500427 13.749548 13.964539 12.959596 11.630841 33 H 9.535359 10.886258 11.441272 10.746806 9.377302 34 H 8.927065 10.207516 10.589833 9.768856 8.424968 35 H 11.122141 12.143711 12.059148 10.931328 9.791070 36 H 6.254358 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320612 9.469730 9.576160 8.553785 7.267132 43 H 7.738707 8.987947 9.342330 8.528647 7.203492 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859956 4.163398 0.000000 34 H 11.975922 5.211653 3.837777 0.000000 35 H 13.263187 6.136685 7.332025 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702229 7.246460 6.963584 10.042273 38 H 4.577257 12.504126 9.267415 8.838228 11.399794 39 H 2.671444 14.637288 11.605962 11.018099 13.107241 40 H 2.674208 13.299227 11.374063 10.289247 11.054636 41 H 4.595268 10.878917 8.945063 7.879076 8.937692 42 H 10.898839 4.583465 3.831372 4.534613 6.143608 43 H 10.716427 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611114 2.214123 0.000000 39 H 8.327164 4.662698 2.451956 0.000000 40 H 6.541640 6.332077 4.959925 4.304430 0.000000 41 H 4.109037 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088576 8.495636 10.404728 8.888833 43 H 3.319245 6.071377 7.703020 9.812211 9.057403 41 42 43 41 H 0.000000 42 H 6.523299 0.000000 43 H 6.685856 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278524384 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3364 2697. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2819 1246. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000907 0.000000090 0.000000256 2 9 -0.000001276 -0.000001450 0.000000639 3 9 -0.000001312 -0.000000039 -0.000000536 4 8 0.000000036 -0.000000099 0.000000075 5 1 0.000000117 -0.000000339 0.000000328 6 7 -0.000000807 0.000000240 -0.000000528 7 7 -0.000001245 0.000000281 -0.000000757 8 7 -0.000000727 0.000000365 -0.000000550 9 7 0.000000418 0.000000142 0.000000096 10 7 0.000001739 0.000000446 0.000000361 11 6 -0.000001319 0.000000216 -0.000000723 12 6 -0.000000529 0.000000300 -0.000000498 13 6 -0.000000472 0.000000422 -0.000000550 14 6 -0.000000349 -0.000000017 -0.000000170 15 6 -0.000000823 -0.000000303 -0.000000033 16 6 -0.000000853 -0.000000792 0.000000250 17 6 -0.000001305 -0.000001115 0.000000334 18 6 -0.000001683 -0.000001036 0.000000207 19 6 -0.000001650 -0.000000875 -0.000000054 20 6 -0.000001312 -0.000000318 -0.000000251 21 6 -0.000000186 0.000000090 -0.000000111 22 6 0.000000293 0.000000118 0.000000005 23 6 0.000001197 0.000000207 0.000000405 24 6 0.000000921 0.000000189 0.000000223 25 6 0.000001100 0.000000231 0.000000263 26 6 0.000001648 0.000000335 0.000000380 27 6 0.000001818 0.000000268 0.000000419 28 6 0.000001441 0.000000354 0.000000267 29 6 0.000000908 0.000000339 0.000000059 30 6 0.000000730 0.000000215 0.000000116 31 6 0.000001557 0.000000449 0.000000456 32 1 -0.000001673 0.000000145 -0.000000808 33 1 -0.000000079 0.000000372 -0.000000329 34 1 -0.000000514 -0.000000775 0.000000401 35 1 -0.000002011 -0.000001420 0.000000294 36 1 -0.000000476 0.000000097 -0.000000276 37 1 0.000001650 0.000000216 0.000000513 38 1 0.000001932 0.000000356 0.000000532 39 1 0.000002213 0.000000428 0.000000594 40 1 0.000000601 0.000000276 0.000000051 41 1 0.000000315 0.000000176 0.000000001 42 1 -0.000000792 0.000000520 -0.000000737 43 1 -0.000000149 0.000000693 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002213 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000023 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= 3.27D-11 DEPred=-1.26D-12 R=-2.60D+01 Trust test=-2.60D+01 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-7.93034046D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 -0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 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2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00001 -0.00001 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.13685 0.00000 0.00000 0.00000 0.00000 3.13685 D10 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D11 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10648 -0.00000 0.00000 -0.00000 -0.00000 -3.10648 D14 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D15 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D16 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D17 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D18 3.10427 0.00000 0.00000 0.00000 0.00000 3.10428 D19 -0.03799 0.00000 0.00000 0.00000 0.00000 -0.03799 D20 1.78242 0.00000 0.00000 0.00000 0.00000 1.78242 D21 -0.33284 0.00000 0.00000 0.00000 0.00000 -0.33284 D22 -2.41164 0.00000 0.00000 0.00000 0.00000 -2.41164 D23 -1.31094 0.00000 0.00000 0.00000 0.00000 -1.31094 D24 2.85699 0.00000 0.00000 0.00000 0.00000 2.85700 D25 0.77819 0.00000 0.00000 0.00000 0.00000 0.77819 D26 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D27 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-3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 -0.00000 0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 -0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 0.00000 0.00000 -0.04026 D68 3.03535 0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 -0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08478 0.00000 0.00000 -0.00000 -0.00000 0.08477 D72 -3.11467 -0.00000 0.00000 -0.00001 -0.00001 -3.11468 D73 -3.06895 0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 0.00000 0.00000 -0.00000 -0.00000 0.01479 D75 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D76 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12866 -0.00000 0.00000 0.00000 0.00000 -3.12866 D78 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D79 -3.08503 0.00000 0.00000 0.00004 0.00004 -3.08500 D80 0.05688 0.00000 0.00000 0.00004 0.00004 0.05691 D81 0.06754 0.00000 0.00000 0.00004 0.00004 0.06758 D82 -3.07374 0.00000 0.00000 0.00004 0.00004 -3.07370 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.377620D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197571 5.351219 7.723073 2 9 0 -0.351431 7.412404 1.488933 3 9 0 2.969392 10.153668 4.811161 4 8 0 2.744486 5.923782 5.048023 5 1 0 1.798199 5.735789 4.992917 6 7 0 5.145896 6.096519 1.610937 7 7 0 4.904103 8.155162 2.515781 8 7 0 4.750337 7.200298 3.458166 9 7 0 1.890973 7.721233 8.747830 10 7 0 -0.116447 9.160985 15.935337 11 6 0 5.139604 7.442885 1.429942 12 6 0 4.892678 5.982986 2.900744 13 6 0 4.428723 7.546250 4.818436 14 6 0 2.933022 7.315287 5.139482 15 6 0 2.023390 8.094940 4.132471 16 6 0 1.200376 7.391791 3.247513 17 6 0 0.433770 8.101289 2.335440 18 6 0 0.406903 9.497983 2.325278 19 6 0 1.252966 10.178786 3.177273 20 6 0 2.057623 9.486817 4.038903 21 6 0 2.582340 7.838043 6.474527 22 6 0 2.215806 7.116936 7.596725 23 6 0 1.756128 5.499256 9.344247 24 6 0 1.640001 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067668 26 6 0 1.061449 6.429077 12.131488 27 6 0 0.705830 6.899094 13.385348 28 6 0 0.549591 8.275697 13.592406 29 6 0 0.753387 9.173301 12.535709 30 6 0 1.108275 8.692874 11.286392 31 6 0 0.182266 8.764374 14.884827 32 1 0 5.319734 7.913507 0.472848 33 1 0 4.804457 5.067706 3.467808 34 1 0 1.182466 6.309121 3.206025 35 1 0 -0.322570 9.997920 1.688748 36 1 0 2.599801 8.915537 6.602659 37 1 0 1.593512 4.616948 9.948375 38 1 0 1.182736 5.360142 11.993192 39 1 0 0.549844 6.207026 14.205505 40 1 0 0.632106 10.238549 12.699458 41 1 0 1.267540 9.378793 10.462027 42 1 0 4.684203 8.594207 4.960708 43 1 0 5.018547 6.927899 5.499769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043465 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785882 4.439578 4.574098 0.966353 0.000000 6 N 6.826880 5.653940 5.607054 4.196446 4.772315 7 N 6.504098 5.406176 3.606369 4.006900 4.651474 8 N 5.303314 5.472743 3.704694 2.860170 3.635295 9 N 2.600210 7.603640 4.751535 4.200939 4.248524 10 N 9.343997 14.553740 11.586851 11.713157 11.624732 11 C 7.254938 5.491436 4.846732 4.597257 5.174356 12 C 5.560358 5.615793 4.974265 3.037933 3.743541 13 C 4.270025 5.826952 2.988031 2.349843 3.198104 14 C 3.327670 4.911575 2.857538 1.407194 1.950415 15 C 4.522252 3.618553 2.365142 2.464171 2.521244 16 C 5.018861 2.345450 3.633507 2.789473 2.479147 17 C 6.300830 1.344499 4.095220 4.176008 3.810438 18 C 7.038347 2.371536 3.629860 5.064834 4.817271 19 C 6.697908 3.616276 2.369882 4.881536 4.830534 20 C 5.540384 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800374 2.877276 2.392822 2.688776 22 C 1.770326 6.631978 4.189152 2.863390 2.976873 23 C 1.686710 8.355113 6.609419 4.428839 4.357957 24 C 2.559289 8.494393 6.074201 4.894456 4.864184 25 C 3.990160 9.714700 7.077528 6.353435 6.299855 26 C 4.678320 10.780870 8.432082 7.298179 7.209899 27 C 6.056614 11.954330 9.446303 8.638191 8.542801 28 C 6.761471 12.167629 9.300133 9.129927 9.053252 29 C 6.313117 11.240669 8.095704 8.401743 8.354748 30 C 5.005044 9.988021 6.893932 7.018712 6.987716 31 C 8.185463 13.474518 10.544048 10.554461 10.470599 32 H 8.299337 5.783221 5.418800 5.614547 6.129820 33 H 4.998351 5.999728 5.571271 2.733757 3.436551 34 H 4.727762 2.553132 4.533223 2.445679 1.975049 35 H 8.022220 2.593386 4.539904 6.106566 5.794907 36 H 3.757855 6.092567 2.208852 3.374674 3.653030 37 H 2.419920 9.119186 7.677192 5.200578 5.084316 38 H 4.389065 10.812258 8.817687 7.140878 7.037312 39 H 6.743096 12.805329 10.473008 9.421049 9.308718 40 H 7.148502 11.603030 8.227717 9.034590 9.001410 41 H 4.958647 9.327603 5.952228 6.590138 6.592741 42 H 4.932643 6.229566 2.322684 3.301710 4.062094 43 H 3.922615 6.719986 3.883143 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010584 6.935825 6.035551 0.000000 10 N 15.565077 14.363219 13.535497 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011402 15.523673 12 C 1.319322 2.206055 1.346414 6.798540 14.321021 13 C 3.592228 2.428781 1.439948 4.680912 12.118227 14 C 4.339681 3.387382 2.478443 3.777676 11.369096 15 C 4.483510 3.303909 2.948103 4.632356 12.042549 16 C 4.463545 3.851722 3.561358 5.553282 12.878080 17 C 5.171859 4.474293 4.550280 6.586852 13.652212 18 C 5.876929 4.697261 5.042640 6.827040 13.624285 19 C 5.854332 4.226514 4.602380 6.121906 12.871652 20 C 5.189081 3.492227 3.579963 5.031804 12.097846 21 C 5.767081 4.600306 3.769000 2.378978 9.926759 22 C 6.742131 5.841304 4.853706 1.340050 8.896628 23 C 8.464711 7.974429 6.819441 2.304578 7.768994 24 C 8.872232 8.023576 7.007084 1.339337 6.856052 25 C 10.294590 9.331479 8.370358 2.436389 5.385378 26 C 11.290496 10.497961 9.456701 3.715766 4.829082 27 C 12.609324 11.719671 10.723698 4.856650 3.506385 28 C 13.016545 11.902434 11.022957 5.057337 2.591653 29 C 12.170101 10.893300 10.112869 4.213150 3.509165 30 C 10.800827 9.571889 8.762050 2.828604 4.830296 31 C 14.420513 13.253685 12.404925 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959280 16.437665 33 H 2.150118 3.232440 2.133300 6.588492 14.014618 34 H 4.277649 4.211281 3.686120 5.762607 13.109374 35 H 6.717968 5.603378 6.057385 7.740395 14.272640 36 H 6.272698 4.752951 4.177880 2.555496 9.723021 37 H 9.182670 8.872566 7.665641 3.341613 7.708174 38 H 11.137329 10.558505 9.431894 4.075381 5.628036 39 H 13.407425 12.625547 11.581711 5.820452 3.487425 40 H 12.668306 11.238226 10.563724 4.851494 3.491760 41 H 10.205722 8.824097 8.119716 2.464680 5.649777 42 H 4.203875 2.493749 2.050607 4.786074 11.992079 43 H 3.978746 3.228537 2.077084 4.578318 11.842969 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176078 3.769657 2.560709 1.565043 0.000000 16 C 4.338628 3.967124 3.593589 2.566605 1.398186 17 C 4.837178 4.968766 4.736347 3.837539 2.399219 18 C 5.236747 5.727874 5.118606 4.366369 2.801340 19 C 5.064018 5.561359 4.439492 3.856486 2.418341 20 C 4.525809 4.648631 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421497 22 C 6.832573 5.523018 3.577737 2.567447 3.604798 23 C 8.823935 7.182664 5.640560 4.728964 5.828517 24 C 9.024811 7.610187 5.689051 4.789557 5.745722 25 C 10.388012 9.035292 7.007976 6.158270 7.019682 26 C 11.497054 10.004197 8.128182 7.292209 8.227071 27 C 12.762672 11.326777 9.363265 8.551486 9.422406 28 C 13.026409 11.765652 9.620931 8.834878 9.575757 29 C 12.065293 10.961040 8.701247 7.931406 8.566806 30 C 10.722113 9.590845 7.360339 6.558350 7.236957 31 C 14.399842 13.173547 10.993109 10.229284 10.929365 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164163 34 H 4.483173 3.737009 3.829953 2.795545 2.180507 35 H 6.035770 6.692342 6.195192 5.450042 3.885440 36 H 5.947798 5.249887 2.898854 2.193792 2.665981 37 H 9.650098 7.900612 6.552519 5.674573 6.790137 38 H 11.470697 9.839930 8.172676 7.338899 8.365211 39 H 13.631150 12.112309 10.244818 9.439309 10.353819 40 H 12.455331 11.501177 9.152774 8.425729 8.940021 41 H 10.015947 9.046886 6.723200 5.946544 6.502528 42 H 3.741556 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788376 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538727 4.670941 4.970331 4.256548 2.987649 22 C 4.474627 5.641429 6.060500 5.462009 4.277785 23 C 6.407863 7.592271 8.190003 7.757754 6.643660 24 C 6.517474 7.594295 7.959671 7.360607 6.286523 25 C 7.820779 8.806692 9.051025 8.393189 7.398458 26 C 8.937065 9.957552 10.296036 9.709530 8.708161 27 C 10.161842 11.118442 11.365242 10.735946 9.791817 28 C 10.402963 11.258913 11.334131 10.610914 9.747328 29 C 9.468060 10.261425 10.221465 9.425545 8.602036 30 C 8.144009 8.995803 9.024505 8.245404 7.352395 31 C 11.762126 12.569409 12.582961 11.841190 11.030546 32 H 4.994003 5.232318 5.484339 5.383680 5.082659 33 H 4.294100 5.439465 6.345960 6.230621 5.234480 34 H 1.083613 2.128457 3.397949 3.870414 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383752 36 H 3.941725 4.854261 4.841903 3.891405 2.682007 37 H 7.263323 8.452361 9.129302 8.769141 7.671563 38 H 8.978576 10.067126 10.544772 10.047124 9.003643 39 H 11.041035 12.020821 12.328447 11.742707 10.788430 40 H 9.887680 10.583954 10.403016 9.542591 8.809222 41 H 7.483442 8.268531 8.183006 7.328564 6.472436 42 H 4.064221 5.020078 5.104664 4.179105 2.923251 43 H 4.457161 5.692978 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729669 3.019249 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470387 5.546248 4.968856 3.756113 2.421038 30 C 5.104669 4.162193 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860508 10.016239 11.359707 33 H 4.653271 5.286626 6.634084 7.234617 8.680098 34 H 3.870447 4.582423 6.217937 6.558624 7.926480 35 H 6.000604 7.046106 9.119519 8.855537 9.882847 36 H 1.085226 2.090594 4.460837 3.870372 4.926530 37 H 4.839509 3.488187 1.081611 2.236976 2.941647 38 H 6.209231 4.845873 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950942 6.187928 5.914539 4.624443 3.405366 41 H 4.472445 3.771626 4.066813 2.666870 2.148453 42 H 2.698381 3.901781 6.112917 5.920505 7.114288 43 H 2.777340 3.505469 5.240650 5.412069 6.726012 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500417 13.749539 13.964536 12.959600 11.630845 33 H 9.535344 10.886245 11.441267 10.746809 9.377306 34 H 8.927089 10.207540 10.589847 9.768860 8.424970 35 H 11.122184 12.143755 12.059179 10.931342 9.791080 36 H 6.254356 7.325165 7.312273 6.219065 4.920527 37 H 2.886674 4.220065 5.268318 5.306643 4.317281 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320590 9.469711 9.576152 8.553788 7.267137 43 H 7.738679 8.987921 9.342318 8.528650 7.203498 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859950 4.163398 0.000000 34 H 11.975937 5.211651 3.837768 0.000000 35 H 13.263220 6.136675 7.332016 4.263156 0.000000 36 H 8.629115 6.780611 5.430801 4.509919 5.818791 37 H 6.600099 10.702227 7.246455 6.963598 10.042294 38 H 4.577257 12.504110 9.267392 8.838262 11.399847 39 H 2.671444 14.637275 11.605943 11.018130 13.107295 40 H 2.674208 13.299235 11.374070 10.289245 11.054639 41 H 4.595268 10.878927 8.945074 7.879067 8.937684 42 H 10.898831 4.583464 3.831372 4.534611 6.143607 43 H 10.716416 5.131479 2.763153 4.512169 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611109 2.214125 0.000000 39 H 8.327162 4.662697 2.451957 0.000000 40 H 6.541647 6.332073 4.959926 4.304430 0.000000 41 H 4.109045 4.800548 4.301304 4.958711 2.479728 42 H 2.672824 7.088567 8.495603 10.404702 8.888846 43 H 3.319247 6.071364 7.702977 9.812177 9.057416 41 42 43 41 H 0.000000 42 H 6.523318 0.000000 43 H 6.685877 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168475 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5276390652 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2715. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3003 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2715. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3076 2928. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000827 0.000000159 0.000000305 2 9 -0.000001279 -0.000001453 0.000000626 3 9 -0.000001271 0.000000001 -0.000000499 4 8 0.000000091 0.000000027 0.000000054 5 1 0.000000045 -0.000000371 0.000000318 6 7 -0.000000916 0.000000238 -0.000000597 7 7 -0.000001249 0.000000267 -0.000000711 8 7 -0.000000734 0.000000329 -0.000000651 9 7 0.000000392 0.000000152 0.000000014 10 7 0.000001735 0.000000435 0.000000330 11 6 -0.000001257 0.000000195 -0.000000689 12 6 -0.000000429 0.000000376 -0.000000388 13 6 -0.000000550 0.000000429 -0.000000546 14 6 -0.000000368 0.000000006 -0.000000156 15 6 -0.000000836 -0.000000528 -0.000000006 16 6 -0.000000817 -0.000000707 0.000000267 17 6 -0.000001223 -0.000001064 0.000000412 18 6 -0.000001724 -0.000001221 0.000000163 19 6 -0.000001783 -0.000000591 -0.000000176 20 6 -0.000001227 -0.000000475 -0.000000158 21 6 -0.000000172 0.000000065 -0.000000167 22 6 0.000000342 0.000000054 0.000000112 23 6 0.000001290 0.000000162 0.000000306 24 6 0.000000901 0.000000211 0.000000224 25 6 0.000001105 0.000000281 0.000000239 26 6 0.000001622 0.000000333 0.000000428 27 6 0.000001777 0.000000465 0.000000465 28 6 0.000001431 0.000000321 0.000000294 29 6 0.000000887 0.000000242 0.000000223 30 6 0.000000753 0.000000210 0.000000106 31 6 0.000001613 0.000000402 0.000000323 32 1 -0.000001679 0.000000147 -0.000000828 33 1 -0.000000077 0.000000357 -0.000000327 34 1 -0.000000532 -0.000000754 0.000000402 35 1 -0.000002017 -0.000001407 0.000000318 36 1 -0.000000484 0.000000095 -0.000000268 37 1 0.000001647 0.000000206 0.000000511 38 1 0.000001910 0.000000328 0.000000515 39 1 0.000002201 0.000000436 0.000000557 40 1 0.000000621 0.000000261 0.000000041 41 1 0.000000335 0.000000180 -0.000000011 42 1 -0.000000768 0.000000523 -0.000000756 43 1 -0.000000135 0.000000679 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002201 RMS 0.000000774 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 0.000000025 Search for a local minimum. Step number 213 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -1.18D-11 DEPred=-5.38D-12 R= 2.20D+00 Trust test= 2.20D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-8.84383161D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 -0.00000 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2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00001 0.00001 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 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0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00001 -0.00001 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95967 -0.00000 0.00000 -0.00001 -0.00001 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22541 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00001 0.00001 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00000 -0.00000 -3.12866 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08500 -0.00000 0.00000 -0.00004 -0.00004 -3.08503 D80 0.05691 -0.00000 0.00000 -0.00003 -0.00003 0.05688 D81 0.06758 -0.00000 0.00000 -0.00004 -0.00004 0.06754 D82 -3.07370 -0.00000 0.00000 -0.00004 -0.00004 -3.07374 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 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=-5.067948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197586 5.351219 7.723074 2 9 0 -0.351445 7.412388 1.488956 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744505 5.923783 5.048024 5 1 0 1.798218 5.735785 4.992920 6 7 0 5.145897 6.096525 1.610931 7 7 0 4.904096 8.155168 2.515770 8 7 0 4.750342 7.200306 3.458159 9 7 0 1.890981 7.721232 8.747829 10 7 0 -0.116463 9.160990 15.935328 11 6 0 5.139596 7.442889 1.429932 12 6 0 4.892688 5.982993 2.900739 13 6 0 4.428731 7.546259 4.818429 14 6 0 2.933034 7.315288 5.139482 15 6 0 2.023392 8.094936 4.132478 16 6 0 1.200374 7.391782 3.247525 17 6 0 0.433759 8.101277 2.335458 18 6 0 0.406883 9.497971 2.325297 19 6 0 1.252949 10.178779 3.177285 20 6 0 2.057617 9.486813 4.038909 21 6 0 2.582353 7.838043 6.474528 22 6 0 2.215819 7.116936 7.596726 23 6 0 1.756138 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061405 6.429075 12.131475 27 6 0 0.705782 6.899093 13.385334 28 6 0 0.549583 8.275699 13.592401 29 6 0 0.753423 9.173305 12.535713 30 6 0 1.108315 8.692877 11.286398 31 6 0 0.182254 8.764377 14.884820 32 1 0 5.319717 7.913510 0.472835 33 1 0 4.804476 5.067715 3.467807 34 1 0 1.182468 6.309112 3.206037 35 1 0 -0.322598 9.997904 1.688773 36 1 0 2.599812 8.915537 6.602660 37 1 0 1.593525 4.616947 9.948375 38 1 0 1.182657 5.360137 11.993172 39 1 0 0.549761 6.207024 14.205482 40 1 0 0.632174 10.238556 12.699469 41 1 0 1.267613 9.378798 10.462041 42 1 0 4.684207 8.594217 4.960698 43 1 0 5.018562 6.927913 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043451 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653949 5.607055 4.196443 4.772309 7 N 6.504101 5.406180 3.606370 4.006897 4.651469 8 N 5.303318 5.472748 3.704694 2.860169 3.635292 9 N 2.600210 7.603625 4.751535 4.200939 4.248524 10 N 9.343998 14.553711 11.586847 11.713157 11.624730 11 C 7.254939 5.491443 4.846733 4.597253 5.174349 12 C 5.560362 5.615802 4.974266 3.037932 3.743537 13 C 4.270032 5.826955 2.988030 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018851 2.345450 3.633507 2.789473 2.479143 17 C 6.300818 1.344499 4.095220 4.176008 3.810434 18 C 7.038335 2.371536 3.629860 5.064834 4.817268 19 C 6.697900 3.616276 2.369882 4.881536 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631967 4.189152 2.863390 2.976873 23 C 1.686710 8.355093 6.609419 4.428839 4.357954 24 C 2.559288 8.494373 6.074201 4.894456 4.864182 25 C 3.990160 9.714677 7.077527 6.353435 6.299853 26 C 4.678321 10.780829 8.432083 7.298180 7.209891 27 C 6.056614 11.954288 9.446303 8.638192 8.542793 28 C 6.761471 12.167602 9.300131 9.129927 9.053250 29 C 6.313117 11.240659 8.095699 8.401743 8.354752 30 C 5.005045 9.988014 6.893927 7.018712 6.987721 31 C 8.185463 13.474490 10.544045 10.554461 10.470597 32 H 8.299338 5.783226 5.418802 5.614543 6.129813 33 H 4.998355 5.999739 5.571272 2.733756 3.436550 34 H 4.727752 2.553131 4.533223 2.445680 1.975045 35 H 8.022206 2.593386 4.539904 6.106566 5.794903 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119165 7.677192 5.200578 5.084313 38 H 4.389066 10.812205 8.817690 7.140879 7.037298 39 H 6.743096 12.805277 10.473009 9.421049 9.308707 40 H 7.148502 11.603031 8.227710 9.034590 9.001417 41 H 4.958647 9.327614 5.952221 6.590138 6.592752 42 H 4.932650 6.229567 2.322682 3.301710 4.062094 43 H 3.922626 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935829 6.035555 0.000000 10 N 15.565081 14.363224 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118234 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483513 3.303911 2.948106 4.632349 12.042538 16 C 4.463550 3.851724 3.561362 5.553271 12.878063 17 C 5.171868 4.474297 4.550285 6.586839 13.652187 18 C 5.876938 4.697267 5.042646 6.827025 13.624258 19 C 5.854341 4.226520 4.602385 6.121894 12.871630 20 C 5.189085 3.492230 3.579966 5.031797 12.097834 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742131 5.841307 4.853709 1.340050 8.896628 23 C 8.464713 7.974434 6.819447 2.304577 7.768996 24 C 8.872235 8.023581 7.007090 1.339337 6.856053 25 C 10.294593 9.331484 8.370364 2.436388 5.385378 26 C 11.290506 10.497973 9.456715 3.715767 4.829081 27 C 12.609334 11.719683 10.723712 4.856651 3.506385 28 C 13.016548 11.902439 11.022962 5.057337 2.591653 29 C 12.170098 10.893298 10.112867 4.213148 3.509165 30 C 10.800824 9.571886 8.762047 2.828603 4.830296 31 C 14.420517 13.253690 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437669 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762598 13.109358 35 H 6.717980 5.603385 6.057392 7.740377 14.272605 36 H 6.272698 4.752951 4.177880 2.555495 9.723019 37 H 9.182672 8.872570 7.665646 3.341613 7.708177 38 H 11.137346 10.558525 9.431916 4.075383 5.628036 39 H 13.407439 12.625564 11.581729 5.820453 3.487425 40 H 12.668299 11.238218 10.563715 4.851492 3.491760 41 H 10.205712 8.824086 8.119704 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992088 43 H 3.978746 3.228538 2.077084 4.578326 11.842981 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338631 3.967131 3.593590 2.566605 1.398186 17 C 4.837184 4.968774 4.736349 3.837539 2.399219 18 C 5.236755 5.727883 5.118608 4.366369 2.801340 19 C 5.064026 5.561366 4.439494 3.856486 2.418341 20 C 4.525813 4.648636 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523019 3.577741 2.567447 3.604792 23 C 8.823938 7.182669 5.640568 4.728964 5.828509 24 C 9.024814 7.610191 5.689058 4.789557 5.745714 25 C 10.388016 9.035297 7.007984 6.158270 7.019673 26 C 11.497065 10.004209 8.128200 7.292210 8.227058 27 C 12.762682 11.326789 9.363281 8.551487 9.422393 28 C 13.026413 11.765657 9.620938 8.834877 9.575747 29 C 12.065290 10.961037 8.701244 7.931403 8.566800 30 C 10.722110 9.590841 7.360335 6.558348 7.236953 31 C 14.399846 13.173552 10.993116 10.229284 10.929355 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483175 3.737016 3.829956 2.795546 2.180507 35 H 6.035781 6.692352 6.195195 5.450042 3.885440 36 H 5.947799 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900615 6.552527 5.674573 6.790129 38 H 11.470714 9.839950 8.172703 7.338903 8.365195 39 H 13.631165 12.112325 10.244839 9.439311 10.353803 40 H 12.455323 11.501170 9.152765 8.425726 8.940019 41 H 10.015937 9.046875 6.723186 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670937 4.970327 4.256545 2.987647 22 C 4.474619 5.641419 6.060490 5.462001 4.277781 23 C 6.407851 7.592254 8.189986 7.757742 6.643653 24 C 6.517461 7.594277 7.959653 7.360593 6.286515 25 C 7.820764 8.806672 9.051004 8.393172 7.398448 26 C 8.937040 9.957518 10.296002 9.709506 8.708148 27 C 10.161817 11.118408 11.365207 10.735921 9.791804 28 C 10.402946 11.258890 11.334105 10.610894 9.747316 29 C 9.468053 10.261415 10.221453 9.425534 8.602029 30 C 8.144004 8.995797 9.024496 8.245396 7.352388 31 C 11.762109 12.569385 12.582934 11.841169 11.030534 32 H 4.994006 5.232324 5.484347 5.383688 5.082663 33 H 4.294108 5.439475 6.345969 6.230628 5.234484 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854258 4.841901 3.891403 2.682006 37 H 7.263310 8.452344 9.129284 8.769129 7.671556 38 H 8.978544 10.067082 10.544729 10.047095 9.003628 39 H 11.041005 12.020779 12.328404 11.742677 10.788414 40 H 9.887680 10.583953 10.403012 9.542585 8.809217 41 H 7.483448 8.268539 8.183011 7.328565 6.472434 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359710 33 H 4.653270 5.286627 6.634089 7.234621 8.680102 34 H 3.870444 4.582416 6.217924 6.558612 7.926466 35 H 6.000600 7.046094 9.119499 8.855515 9.882821 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158388 6.875999 5.058448 4.652970 3.404579 40 H 6.950939 6.187926 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901787 6.112927 5.920515 7.114297 43 H 2.777341 3.505476 5.240663 5.412080 6.726024 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500426 13.749548 13.964539 12.959597 11.630842 33 H 9.535357 10.886257 11.441271 10.746806 9.377302 34 H 8.927065 10.207516 10.589833 9.768855 8.424967 35 H 11.122142 12.143711 12.059148 10.931326 9.791068 36 H 6.254357 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320612 9.469730 9.576161 8.553786 7.267133 43 H 7.738706 8.987946 9.342330 8.528647 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323929 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975922 5.211652 3.837777 0.000000 35 H 13.263186 6.136686 7.332026 4.263156 0.000000 36 H 8.629114 6.780612 5.430800 4.509918 5.818787 37 H 6.600102 10.702228 7.246459 6.963584 10.042273 38 H 4.577257 12.504125 9.267413 8.838229 11.399795 39 H 2.671444 14.637287 11.605960 11.018100 13.107242 40 H 2.674208 13.299228 11.374063 10.289247 11.054634 41 H 4.595268 10.878918 8.945063 7.879075 8.937690 42 H 10.898840 4.583465 3.831372 4.534613 6.143608 43 H 10.716427 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541640 6.332077 4.959925 4.304430 0.000000 41 H 4.109037 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088576 8.495635 10.404728 8.888835 43 H 3.319245 6.071377 7.703018 9.812210 9.057404 41 42 43 41 H 0.000000 42 H 6.523301 0.000000 43 H 6.685857 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278527341 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2358. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2615 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2358. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3340 2671. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000923 0.000000082 0.000000278 2 9 -0.000001274 -0.000001448 0.000000644 3 9 -0.000001293 -0.000000016 -0.000000523 4 8 0.000000012 -0.000000133 0.000000084 5 1 0.000000139 -0.000000338 0.000000328 6 7 -0.000000770 0.000000231 -0.000000503 7 7 -0.000001250 0.000000274 -0.000000754 8 7 -0.000000716 0.000000367 -0.000000534 9 7 0.000000433 0.000000123 0.000000079 10 7 0.000001735 0.000000456 0.000000386 11 6 -0.000001341 0.000000234 -0.000000744 12 6 -0.000000567 0.000000291 -0.000000512 13 6 -0.000000446 0.000000408 -0.000000548 14 6 -0.000000342 0.000000025 -0.000000149 15 6 -0.000000824 -0.000000324 -0.000000043 16 6 -0.000000856 -0.000000771 0.000000250 17 6 -0.000001318 -0.000001150 0.000000330 18 6 -0.000001721 -0.000001099 0.000000173 19 6 -0.000001630 -0.000000722 -0.000000041 20 6 -0.000001315 -0.000000404 -0.000000248 21 6 -0.000000202 0.000000075 -0.000000083 22 6 0.000000282 0.000000154 -0.000000023 23 6 0.000001179 0.000000203 0.000000390 24 6 0.000000936 0.000000193 0.000000200 25 6 0.000001099 0.000000221 0.000000267 26 6 0.000001640 0.000000317 0.000000420 27 6 0.000001810 0.000000322 0.000000431 28 6 0.000001427 0.000000380 0.000000325 29 6 0.000000901 0.000000302 0.000000101 30 6 0.000000718 0.000000262 0.000000140 31 6 0.000001591 0.000000394 0.000000313 32 1 -0.000001672 0.000000147 -0.000000807 33 1 -0.000000077 0.000000379 -0.000000335 34 1 -0.000000507 -0.000000773 0.000000402 35 1 -0.000002009 -0.000001409 0.000000292 36 1 -0.000000472 0.000000082 -0.000000281 37 1 0.000001651 0.000000224 0.000000514 38 1 0.000001930 0.000000358 0.000000525 39 1 0.000002211 0.000000429 0.000000572 40 1 0.000000612 0.000000263 0.000000039 41 1 0.000000324 0.000000172 -0.000000002 42 1 -0.000000797 0.000000516 -0.000000734 43 1 -0.000000155 0.000000705 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002211 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000017 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= 3.64D-12 DEPred=-5.07D-12 R=-7.18D-01 Trust test=-7.18D-01 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-4.20241477D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 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0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.141579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197576 5.351219 7.723073 2 9 0 -0.351436 7.412398 1.488940 3 9 0 2.969390 10.153668 4.811160 4 8 0 2.744492 5.923782 5.048023 5 1 0 1.798205 5.735787 4.992918 6 7 0 5.145896 6.096522 1.610935 7 7 0 4.904100 8.155165 2.515778 8 7 0 4.750339 7.200301 3.458164 9 7 0 1.890975 7.721232 8.747830 10 7 0 -0.116451 9.160987 15.935334 11 6 0 5.139601 7.442887 1.429938 12 6 0 4.892681 5.982989 2.900742 13 6 0 4.428725 7.546253 4.818434 14 6 0 2.933026 7.315287 5.139482 15 6 0 2.023391 8.094938 4.132473 16 6 0 1.200375 7.391787 3.247517 17 6 0 0.433766 8.101284 2.335446 18 6 0 0.406896 9.497978 2.325284 19 6 0 1.252960 10.178783 3.177276 20 6 0 2.057621 9.486815 4.038905 21 6 0 2.582344 7.838042 6.474528 22 6 0 2.215810 7.116936 7.596725 23 6 0 1.756131 5.499255 9.344247 24 6 0 1.640003 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061433 6.429076 12.131484 27 6 0 0.705813 6.899093 13.385343 28 6 0 0.549589 8.275698 13.592405 29 6 0 0.753401 9.173303 12.535711 30 6 0 1.108289 8.692875 11.286395 31 6 0 0.182263 8.764375 14.884825 32 1 0 5.319729 7.913510 0.472844 33 1 0 4.804464 5.067710 3.467807 34 1 0 1.182467 6.309117 3.206029 35 1 0 -0.322579 9.997913 1.688756 36 1 0 2.599805 8.915537 6.602659 37 1 0 1.593516 4.616948 9.948375 38 1 0 1.182707 5.360140 11.993185 39 1 0 0.549814 6.207026 14.205497 40 1 0 0.632132 10.238552 12.699462 41 1 0 1.267567 9.378795 10.462033 42 1 0 4.684204 8.594210 4.960705 43 1 0 5.018552 6.927904 5.499766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043460 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785882 4.439577 4.574098 0.966353 0.000000 6 N 6.826881 5.653943 5.607054 4.196446 4.772313 7 N 6.504100 5.406178 3.606369 4.006899 4.651472 8 N 5.303315 5.472744 3.704693 2.860170 3.635294 9 N 2.600210 7.603635 4.751535 4.200939 4.248525 10 N 9.343997 14.553731 11.586849 11.713157 11.624731 11 C 7.254939 5.491438 4.846732 4.597256 5.174354 12 C 5.560360 5.615795 4.974265 3.037933 3.743540 13 C 4.270027 5.826953 2.988030 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522250 3.618553 2.365142 2.464171 2.521243 16 C 5.018858 2.345450 3.633507 2.789473 2.479145 17 C 6.300826 1.344499 4.095220 4.176008 3.810437 18 C 7.038343 2.371536 3.629860 5.064834 4.817270 19 C 6.697906 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631974 4.189151 2.863390 2.976874 23 C 1.686710 8.355106 6.609419 4.428839 4.357956 24 C 2.559288 8.494386 6.074201 4.894456 4.864183 25 C 3.990160 9.714692 7.077528 6.353435 6.299855 26 C 4.678320 10.780856 8.432082 7.298179 7.209896 27 C 6.056614 11.954316 9.446303 8.638191 8.542798 28 C 6.761471 12.167620 9.300132 9.129927 9.053251 29 C 6.313117 11.240667 8.095702 8.401743 8.354750 30 C 5.005044 9.988020 6.893930 7.018712 6.987718 31 C 8.185463 13.474509 10.544047 10.554461 10.470598 32 H 8.299337 5.783223 5.418800 5.614546 6.129818 33 H 4.998353 5.999731 5.571271 2.733757 3.436551 34 H 4.727759 2.553131 4.533223 2.445680 1.975048 35 H 8.022215 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092567 2.208852 3.374674 3.653031 37 H 2.419920 9.119179 7.677192 5.200578 5.084315 38 H 4.389065 10.812239 8.817688 7.140878 7.037307 39 H 6.743096 12.805311 10.473008 9.421049 9.308714 40 H 7.148502 11.603032 8.227714 9.034590 9.001413 41 H 4.958647 9.327608 5.952225 6.590138 6.592746 42 H 4.932645 6.229567 2.322683 3.301710 4.062094 43 H 3.922619 6.719987 3.883142 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010584 6.935826 6.035552 0.000000 10 N 15.565078 14.363221 13.535498 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798541 14.321022 13 C 3.592228 2.428781 1.439948 4.680913 12.118229 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483510 3.303910 2.948104 4.632354 12.042546 16 C 4.463546 3.851722 3.561359 5.553279 12.878075 17 C 5.171862 4.474294 4.550282 6.586848 13.652204 18 C 5.876931 4.697263 5.042641 6.827035 13.624277 19 C 5.854335 4.226516 4.602381 6.121902 12.871645 20 C 5.189082 3.492227 3.579963 5.031801 12.097842 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853707 1.340050 8.896628 23 C 8.464712 7.974431 6.819443 2.304578 7.768995 24 C 8.872234 8.023577 7.007086 1.339337 6.856052 25 C 10.294591 9.331481 8.370360 2.436388 5.385378 26 C 11.290500 10.497965 9.456706 3.715767 4.829081 27 C 12.609328 11.719675 10.723703 4.856651 3.506385 28 C 13.016546 11.902435 11.022958 5.057337 2.591653 29 C 12.170099 10.893299 10.112868 4.213149 3.509165 30 C 10.800826 9.571887 8.762049 2.828604 4.830296 31 C 14.420515 13.253686 12.404927 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588493 14.014620 34 H 4.277651 4.211282 3.686122 5.762604 13.109369 35 H 6.717971 5.603380 6.057387 7.740389 14.272629 36 H 6.272698 4.752951 4.177880 2.555496 9.723020 37 H 9.182672 8.872567 7.665643 3.341612 7.708175 38 H 11.137336 10.558512 9.431902 4.075381 5.628036 39 H 13.407430 12.625553 11.581717 5.820453 3.487425 40 H 12.668304 11.238222 10.563720 4.851493 3.491760 41 H 10.205718 8.824092 8.119711 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786076 11.992081 43 H 3.978746 3.228537 2.077084 4.578321 11.842973 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769658 2.560709 1.565043 0.000000 16 C 4.338629 3.967126 3.593589 2.566605 1.398186 17 C 4.837180 4.968768 4.736347 3.837539 2.399219 18 C 5.236749 5.727876 5.118607 4.366369 2.801340 19 C 5.064020 5.561361 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523018 3.577738 2.567447 3.604796 23 C 8.823936 7.182666 5.640562 4.728964 5.828514 24 C 9.024812 7.610189 5.689053 4.789557 5.745719 25 C 10.388014 9.035294 7.007979 6.158270 7.019679 26 C 11.497058 10.004202 8.128188 7.292209 8.227066 27 C 12.762676 11.326781 9.363270 8.551486 9.422402 28 C 13.026411 11.765654 9.620933 8.834878 9.575754 29 C 12.065292 10.961039 8.701245 7.931405 8.566804 30 C 10.722111 9.590844 7.360337 6.558349 7.236956 31 C 14.399843 13.173549 10.993111 10.229284 10.929362 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483174 3.737011 3.829954 2.795546 2.180507 35 H 6.035773 6.692344 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665981 37 H 9.650099 7.900613 6.552522 5.674572 6.790134 38 H 11.470703 9.839938 8.172685 7.338900 8.365205 39 H 13.631155 12.112315 10.244825 9.439310 10.353813 40 H 12.455328 11.501175 9.152771 8.425728 8.940021 41 H 10.015943 9.046882 6.723195 5.946542 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670940 4.970330 4.256547 2.987649 22 C 4.474624 5.641425 6.060497 5.462006 4.277784 23 C 6.407859 7.592265 8.189997 7.757750 6.643657 24 C 6.517470 7.594289 7.959665 7.360602 6.286520 25 C 7.820774 8.806685 9.051018 8.393183 7.398455 26 C 8.937057 9.957540 10.296025 9.709522 8.708156 27 C 10.161834 11.118431 11.365230 10.735938 9.791813 28 C 10.402958 11.258906 11.334123 10.610908 9.747324 29 C 9.468058 10.261423 10.221462 9.425542 8.602034 30 C 8.144008 8.995802 9.024502 8.245402 7.352393 31 C 11.762121 12.569401 12.582952 11.841184 11.030542 32 H 4.994004 5.232320 5.484341 5.383681 5.082660 33 H 4.294102 5.439468 6.345962 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682006 37 H 7.263319 8.452355 9.129296 8.769137 7.671560 38 H 8.978564 10.067110 10.544757 10.047114 9.003638 39 H 11.041024 12.020807 12.328433 11.742697 10.788424 40 H 9.887681 10.583955 10.403016 9.542590 8.809221 41 H 7.483445 8.268535 8.183009 7.328565 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729669 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216438 4.264430 2.793727 29 C 6.470386 5.546248 4.968856 3.756113 2.421038 30 C 5.104669 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743757 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860509 10.016239 11.359708 33 H 4.653271 5.286627 6.634087 7.234619 8.680100 34 H 3.870446 4.582421 6.217932 6.558620 7.926476 35 H 6.000603 7.046102 9.119512 8.855530 9.882838 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209232 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950941 6.187928 5.914539 4.624443 3.405366 41 H 4.472444 3.771626 4.066813 2.666870 2.148453 42 H 2.698381 3.901782 6.112920 5.920508 7.114290 43 H 2.777341 3.505472 5.240654 5.412073 6.726016 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500420 13.749542 13.964537 12.959598 11.630843 33 H 9.535350 10.886250 11.441269 10.746808 9.377305 34 H 8.927081 10.207532 10.589843 9.768859 8.424970 35 H 11.122170 12.143741 12.059169 10.931338 9.791077 36 H 6.254356 7.325166 7.312272 6.219063 4.920526 37 H 2.886674 4.220066 5.268319 5.306644 4.317282 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320597 9.469717 9.576154 8.553787 7.267135 43 H 7.738688 8.987929 9.342322 8.528649 7.203496 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859952 4.163398 0.000000 34 H 11.975933 5.211652 3.837770 0.000000 35 H 13.263209 6.136678 7.332019 4.263156 0.000000 36 H 8.629115 6.780611 5.430800 4.509919 5.818790 37 H 6.600100 10.702228 7.246457 6.963593 10.042287 38 H 4.577257 12.504116 9.267400 8.838250 11.399829 39 H 2.671444 14.637279 11.605950 11.018120 13.107277 40 H 2.674208 13.299232 11.374068 10.289247 11.054639 41 H 4.595268 10.878923 8.945071 7.879071 8.937688 42 H 10.898833 4.583464 3.831372 4.534612 6.143608 43 H 10.716419 5.131479 2.763153 4.512170 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611110 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541645 6.332075 4.959925 4.304430 0.000000 41 H 4.109042 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088570 8.495614 10.404711 8.888842 43 H 3.319246 6.071368 7.702992 9.812188 9.057411 41 42 43 41 H 0.000000 42 H 6.523311 0.000000 43 H 6.685869 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277236954 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000021 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. 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 2159 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3183 1091. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000850 0.000000130 0.000000265 2 9 -0.000001275 -0.000001448 0.000000635 3 9 -0.000001306 -0.000000031 -0.000000532 4 8 0.000000072 -0.000000017 0.000000054 5 1 0.000000063 -0.000000363 0.000000320 6 7 -0.000000898 0.000000243 -0.000000556 7 7 -0.000001247 0.000000290 -0.000000746 8 7 -0.000000733 0.000000336 -0.000000619 9 7 0.000000393 0.000000169 0.000000021 10 7 0.000001731 0.000000443 0.000000349 11 6 -0.000001271 0.000000200 -0.000000683 12 6 -0.000000444 0.000000333 -0.000000447 13 6 -0.000000541 0.000000437 -0.000000551 14 6 -0.000000354 0.000000014 -0.000000144 15 6 -0.000000839 -0.000000431 -0.000000020 16 6 -0.000000822 -0.000000748 0.000000276 17 6 -0.000001258 -0.000001073 0.000000368 18 6 -0.000001689 -0.000001112 0.000000204 19 6 -0.000001748 -0.000000773 -0.000000143 20 6 -0.000001245 -0.000000381 -0.000000184 21 6 -0.000000168 0.000000066 -0.000000178 22 6 0.000000336 0.000000074 0.000000098 23 6 0.000001267 0.000000171 0.000000348 24 6 0.000000906 0.000000197 0.000000247 25 6 0.000001102 0.000000276 0.000000246 26 6 0.000001625 0.000000329 0.000000413 27 6 0.000001785 0.000000416 0.000000456 28 6 0.000001427 0.000000341 0.000000312 29 6 0.000000896 0.000000263 0.000000180 30 6 0.000000753 0.000000210 0.000000105 31 6 0.000001607 0.000000402 0.000000332 32 1 -0.000001679 0.000000146 -0.000000817 33 1 -0.000000077 0.000000360 -0.000000324 34 1 -0.000000525 -0.000000764 0.000000402 35 1 -0.000002011 -0.000001418 0.000000316 36 1 -0.000000483 0.000000102 -0.000000270 37 1 0.000001644 0.000000199 0.000000517 38 1 0.000001917 0.000000333 0.000000519 39 1 0.000002204 0.000000431 0.000000567 40 1 0.000000616 0.000000267 0.000000041 41 1 0.000000329 0.000000179 -0.000000010 42 1 -0.000000772 0.000000524 -0.000000753 43 1 -0.000000136 0.000000678 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 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 0.000000013 Search for a local minimum. Step number 215 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -1.96D-11 DEPred=-2.14D-12 R= 9.13D+00 Trust test= 9.13D+00 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.70625830D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 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-0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 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0.05688 D81 0.06756 -0.00000 0.00000 -0.00002 -0.00002 0.06754 D82 -3.07371 -0.00000 0.00000 -0.00002 -0.00002 -3.07373 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.643238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197585 5.351219 7.723074 2 9 0 -0.351444 7.412389 1.488954 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744503 5.923782 5.048024 5 1 0 1.798217 5.735785 4.992919 6 7 0 5.145897 6.096525 1.610931 7 7 0 4.904096 8.155168 2.515772 8 7 0 4.750341 7.200305 3.458160 9 7 0 1.890980 7.721232 8.747829 10 7 0 -0.116462 9.160990 15.935329 11 6 0 5.139596 7.442890 1.429932 12 6 0 4.892687 5.982993 2.900739 13 6 0 4.428731 7.546258 4.818430 14 6 0 2.933033 7.315287 5.139482 15 6 0 2.023391 8.094936 4.132477 16 6 0 1.200374 7.391783 3.247524 17 6 0 0.433759 8.101277 2.335456 18 6 0 0.406885 9.497972 2.325295 19 6 0 1.252951 10.178779 3.177283 20 6 0 2.057617 9.486813 4.038908 21 6 0 2.582352 7.838042 6.474528 22 6 0 2.215818 7.116936 7.596726 23 6 0 1.756138 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061408 6.429075 12.131476 27 6 0 0.705785 6.899093 13.385335 28 6 0 0.549584 8.275699 13.592401 29 6 0 0.753421 9.173305 12.535713 30 6 0 1.108312 8.692877 11.286398 31 6 0 0.182255 8.764377 14.884820 32 1 0 5.319719 7.913511 0.472836 33 1 0 4.804475 5.067714 3.467806 34 1 0 1.182468 6.309113 3.206036 35 1 0 -0.322595 9.997905 1.688771 36 1 0 2.599811 8.915537 6.602660 37 1 0 1.593524 4.616947 9.948375 38 1 0 1.182663 5.360137 11.993174 39 1 0 0.549766 6.207024 14.205484 40 1 0 0.632169 10.238556 12.699468 41 1 0 1.267608 9.378798 10.462040 42 1 0 4.684206 8.594216 4.960699 43 1 0 5.018561 6.927912 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043452 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653949 5.607055 4.196444 4.772310 7 N 6.504101 5.406180 3.606369 4.006898 4.651469 8 N 5.303318 5.472748 3.704694 2.860169 3.635292 9 N 2.600210 7.603626 4.751535 4.200939 4.248524 10 N 9.343998 14.553713 11.586847 11.713157 11.624730 11 C 7.254939 5.491442 4.846732 4.597254 5.174350 12 C 5.560362 5.615801 4.974265 3.037932 3.743538 13 C 4.270031 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633507 2.789473 2.479143 17 C 6.300819 1.344499 4.095220 4.176008 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631968 4.189152 2.863390 2.976873 23 C 1.686710 8.355095 6.609419 4.428839 4.357954 24 C 2.559289 8.494375 6.074201 4.894456 4.864182 25 C 3.990160 9.714679 7.077527 6.353435 6.299853 26 C 4.678321 10.780832 8.432083 7.298180 7.209891 27 C 6.056614 11.954291 9.446303 8.638192 8.542794 28 C 6.761471 12.167604 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095700 8.401743 8.354752 30 C 5.005045 9.988015 6.893927 7.018712 6.987720 31 C 8.185463 13.474492 10.544045 10.554461 10.470597 32 H 8.299338 5.783226 5.418801 5.614544 6.129814 33 H 4.998355 5.999738 5.571272 2.733756 3.436550 34 H 4.727753 2.553131 4.533223 2.445680 1.975045 35 H 8.022207 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119167 7.677192 5.200578 5.084313 38 H 4.389066 10.812209 8.817690 7.140879 7.037299 39 H 6.743096 12.805281 10.473009 9.421049 9.308708 40 H 7.148502 11.603032 8.227710 9.034590 9.001417 41 H 4.958647 9.327613 5.952221 6.590138 6.592752 42 H 4.932649 6.229567 2.322682 3.301710 4.062094 43 H 3.922625 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565081 14.363224 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369096 15 C 4.483512 3.303910 2.948105 4.632350 12.042539 16 C 4.463550 3.851724 3.561362 5.553272 12.878064 17 C 5.171867 4.474296 4.550285 6.586840 13.652189 18 C 5.876937 4.697266 5.042645 6.827026 13.624260 19 C 5.854339 4.226519 4.602384 6.121895 12.871632 20 C 5.189084 3.492229 3.579965 5.031798 12.097835 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742131 5.841306 4.853709 1.340050 8.896628 23 C 8.464713 7.974434 6.819446 2.304577 7.768996 24 C 8.872235 8.023580 7.007090 1.339337 6.856053 25 C 10.294593 9.331484 8.370364 2.436388 5.385378 26 C 11.290505 10.497972 9.456714 3.715767 4.829081 27 C 12.609334 11.719682 10.723711 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893298 10.112867 4.213148 3.509165 30 C 10.800824 9.571886 8.762047 2.828603 4.830296 31 C 14.420517 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762598 13.109359 35 H 6.717978 5.603384 6.057391 7.740379 14.272608 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872570 7.665646 3.341613 7.708177 38 H 11.137345 10.558524 9.431915 4.075383 5.628036 39 H 13.407438 12.625563 11.581728 5.820453 3.487425 40 H 12.668299 11.238218 10.563716 4.851492 3.491760 41 H 10.205713 8.824086 8.119705 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992087 43 H 3.978746 3.228538 2.077084 4.578326 11.842980 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968773 4.736348 3.837539 2.399219 18 C 5.236754 5.727882 5.118608 4.366369 2.801340 19 C 5.064024 5.561365 4.439494 3.856486 2.418341 20 C 4.525812 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577741 2.567447 3.604793 23 C 8.823938 7.182669 5.640567 4.728964 5.828510 24 C 9.024814 7.610191 5.689058 4.789557 5.745715 25 C 10.388016 9.035297 7.007983 6.158270 7.019673 26 C 11.497064 10.004209 8.128198 7.292210 8.227059 27 C 12.762682 11.326788 9.363280 8.551487 9.422394 28 C 13.026413 11.765657 9.620938 8.834877 9.575748 29 C 12.065290 10.961037 8.701244 7.931404 8.566801 30 C 10.722110 9.590841 7.360335 6.558348 7.236953 31 C 14.399846 13.173551 10.993115 10.229284 10.929356 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483175 3.737015 3.829956 2.795546 2.180507 35 H 6.035780 6.692351 6.195194 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552526 5.674573 6.790130 38 H 11.470713 9.839949 8.172701 7.338903 8.365196 39 H 13.631164 12.112324 10.244838 9.439311 10.353804 40 H 12.455323 11.501170 9.152765 8.425726 8.940019 41 H 10.015937 9.046876 6.723187 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474620 5.641420 6.060491 5.462002 4.277781 23 C 6.407852 7.592256 8.189988 7.757743 6.643653 24 C 6.517462 7.594279 7.959654 7.360595 6.286516 25 C 7.820765 8.806673 9.051006 8.393174 7.398449 26 C 8.937042 9.957520 10.296005 9.709508 8.708149 27 C 10.161819 11.118411 11.365210 10.735923 9.791805 28 C 10.402948 11.258892 11.334107 10.610896 9.747317 29 C 9.468054 10.261416 10.221454 9.425535 8.602029 30 C 8.144005 8.995797 9.024497 8.245397 7.352389 31 C 11.762110 12.569387 12.582936 11.841171 11.030535 32 H 4.994006 5.232323 5.484346 5.383686 5.082662 33 H 4.294107 5.439474 6.345968 6.230627 5.234484 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854258 4.841901 3.891403 2.682006 37 H 7.263311 8.452346 9.129286 8.769130 7.671557 38 H 8.978546 10.067086 10.544732 10.047098 9.003630 39 H 11.041007 12.020782 12.328408 11.742679 10.788415 40 H 9.887680 10.583953 10.403013 9.542586 8.809218 41 H 7.483448 8.268539 8.183011 7.328565 6.472435 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359710 33 H 4.653271 5.286627 6.634089 7.234621 8.680103 34 H 3.870445 4.582417 6.217925 6.558613 7.926467 35 H 6.000600 7.046095 9.119501 8.855517 9.882823 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746347 2.166696 39 H 8.158388 6.875999 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112926 5.920514 7.114296 43 H 2.777341 3.505475 5.240662 5.412080 6.726023 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500426 13.749547 13.964539 12.959597 11.630841 33 H 9.535357 10.886257 11.441271 10.746806 9.377303 34 H 8.927067 10.207518 10.589834 9.768856 8.424967 35 H 11.122145 12.143715 12.059150 10.931328 9.791070 36 H 6.254357 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320610 9.469729 9.576160 8.553786 7.267133 43 H 7.738704 8.987944 9.342329 8.528648 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975923 5.211653 3.837776 0.000000 35 H 13.263189 6.136685 7.332025 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702229 7.246459 6.963585 10.042275 38 H 4.577257 12.504124 9.267412 8.838232 11.399799 39 H 2.671444 14.637287 11.605960 11.018102 13.107246 40 H 2.674208 13.299228 11.374063 10.289247 11.054635 41 H 4.595268 10.878918 8.945064 7.879074 8.937690 42 H 10.898839 4.583465 3.831372 4.534613 6.143608 43 H 10.716426 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109038 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495633 10.404726 8.888836 43 H 3.319245 6.071376 7.703015 9.812207 9.057404 41 42 43 41 H 0.000000 42 H 6.523302 0.000000 43 H 6.685858 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278375907 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.22D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2142 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1732 545. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000906 0.000000094 0.000000277 2 9 -0.000001272 -0.000001446 0.000000646 3 9 -0.000001287 -0.000000014 -0.000000516 4 8 0.000000028 -0.000000099 0.000000079 5 1 0.000000122 -0.000000344 0.000000327 6 7 -0.000000800 0.000000235 -0.000000526 7 7 -0.000001249 0.000000272 -0.000000747 8 7 -0.000000725 0.000000363 -0.000000544 9 7 0.000000428 0.000000134 0.000000070 10 7 0.000001735 0.000000452 0.000000375 11 6 -0.000001322 0.000000217 -0.000000733 12 6 -0.000000535 0.000000309 -0.000000497 13 6 -0.000000464 0.000000415 -0.000000547 14 6 -0.000000345 0.000000012 -0.000000158 15 6 -0.000000834 -0.000000354 -0.000000041 16 6 -0.000000851 -0.000000762 0.000000249 17 6 -0.000001295 -0.000001132 0.000000347 18 6 -0.000001713 -0.000001106 0.000000182 19 6 -0.000001660 -0.000000736 -0.000000070 20 6 -0.000001308 -0.000000401 -0.000000238 21 6 -0.000000195 0.000000076 -0.000000097 22 6 0.000000290 0.000000134 0.000000002 23 6 0.000001200 0.000000192 0.000000380 24 6 0.000000926 0.000000196 0.000000202 25 6 0.000001100 0.000000232 0.000000264 26 6 0.000001636 0.000000318 0.000000424 27 6 0.000001804 0.000000346 0.000000436 28 6 0.000001427 0.000000369 0.000000316 29 6 0.000000898 0.000000292 0.000000122 30 6 0.000000724 0.000000256 0.000000135 31 6 0.000001595 0.000000398 0.000000319 32 1 -0.000001674 0.000000147 -0.000000810 33 1 -0.000000077 0.000000375 -0.000000332 34 1 -0.000000512 -0.000000767 0.000000402 35 1 -0.000002011 -0.000001412 0.000000296 36 1 -0.000000474 0.000000086 -0.000000278 37 1 0.000001651 0.000000218 0.000000514 38 1 0.000001928 0.000000353 0.000000524 39 1 0.000002210 0.000000430 0.000000570 40 1 0.000000614 0.000000262 0.000000039 41 1 0.000000326 0.000000174 -0.000000003 42 1 -0.000000792 0.000000516 -0.000000737 43 1 -0.000000152 0.000000699 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002210 RMS 0.000000773 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 0.000000010 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= 8.64D-12 DEPred=-1.64D-12 R=-5.26D+00 Trust test=-5.26D+00 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.63026554D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 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0.00002 0.00002 0.06756 D82 -3.07373 0.00000 0.00000 0.00001 0.00001 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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 0.000011 0.000004 NO Predicted change in Energy=-8.576931D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197578 5.351219 7.723073 2 9 0 -0.351438 7.412395 1.488944 3 9 0 2.969389 10.153668 4.811160 4 8 0 2.744495 5.923782 5.048024 5 1 0 1.798209 5.735786 4.992918 6 7 0 5.145897 6.096524 1.610934 7 7 0 4.904099 8.155166 2.515777 8 7 0 4.750340 7.200302 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116454 9.160988 15.935333 11 6 0 5.139600 7.442889 1.429937 12 6 0 4.892683 5.982990 2.900741 13 6 0 4.428727 7.546254 4.818433 14 6 0 2.933027 7.315287 5.139482 15 6 0 2.023391 8.094938 4.132474 16 6 0 1.200375 7.391786 3.247519 17 6 0 0.433765 8.101282 2.335448 18 6 0 0.406893 9.497976 2.325287 19 6 0 1.252957 10.178782 3.177278 20 6 0 2.057620 9.486814 4.038906 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061426 6.429076 12.131482 27 6 0 0.705805 6.899093 13.385341 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753407 9.173304 12.535711 30 6 0 1.108296 8.692876 11.286396 31 6 0 0.182261 8.764375 14.884823 32 1 0 5.319726 7.913511 0.472842 33 1 0 4.804467 5.067711 3.467806 34 1 0 1.182467 6.309116 3.206031 35 1 0 -0.322583 9.997911 1.688759 36 1 0 2.599806 8.915537 6.602659 37 1 0 1.593518 4.616948 9.948375 38 1 0 1.182694 5.360139 11.993182 39 1 0 0.549800 6.207025 14.205493 40 1 0 0.632143 10.238553 12.699464 41 1 0 1.267579 9.378796 10.462035 42 1 0 4.684204 8.594212 4.960704 43 1 0 5.018555 6.927906 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653944 5.607054 4.196445 4.772313 7 N 6.504100 5.406178 3.606369 4.006899 4.651472 8 N 5.303316 5.472745 3.704693 2.860170 3.635293 9 N 2.600210 7.603633 4.751535 4.200939 4.248524 10 N 9.343997 14.553727 11.586849 11.713157 11.624731 11 C 7.254939 5.491439 4.846732 4.597256 5.174353 12 C 5.560361 5.615796 4.974265 3.037933 3.743539 13 C 4.270028 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176008 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631973 4.189152 2.863390 2.976874 23 C 1.686710 8.355103 6.609419 4.428839 4.357956 24 C 2.559288 8.494384 6.074201 4.894456 4.864183 25 C 3.990160 9.714689 7.077528 6.353435 6.299854 26 C 4.678320 10.780849 8.432082 7.298179 7.209895 27 C 6.056614 11.954309 9.446303 8.638191 8.542797 28 C 6.761471 12.167616 9.300132 9.129927 9.053251 29 C 6.313117 11.240665 8.095702 8.401743 8.354751 30 C 5.005044 9.988019 6.893929 7.018712 6.987719 31 C 8.185463 13.474505 10.544046 10.554461 10.470598 32 H 8.299338 5.783224 5.418800 5.614546 6.129817 33 H 4.998354 5.999733 5.571271 2.733757 3.436550 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119176 7.677192 5.200578 5.084314 38 H 4.389065 10.812231 8.817689 7.140878 7.037305 39 H 6.743096 12.805303 10.473008 9.421049 9.308712 40 H 7.148502 11.603033 8.227713 9.034590 9.001414 41 H 4.958647 9.327610 5.952224 6.590138 6.592748 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922620 6.719988 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878072 17 C 5.171863 4.474295 4.550283 6.586846 13.652201 18 C 5.876932 4.697263 5.042642 6.827033 13.624273 19 C 5.854335 4.226516 4.602382 6.121900 12.871642 20 C 5.189082 3.492228 3.579964 5.031800 12.097840 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853707 1.340050 8.896628 23 C 8.464713 7.974432 6.819444 2.304578 7.768995 24 C 8.872234 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331481 8.370361 2.436388 5.385378 26 C 11.290501 10.497967 9.456708 3.715767 4.829081 27 C 12.609330 11.719677 10.723705 4.856651 3.506385 28 C 13.016547 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893298 10.112868 4.213149 3.509165 30 C 10.800825 9.571887 8.762048 2.828604 4.830296 31 C 14.420515 13.253687 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588493 14.014621 34 H 4.277652 4.211282 3.686122 5.762603 13.109367 35 H 6.717972 5.603381 6.057388 7.740387 14.272624 36 H 6.272698 4.752951 4.177880 2.555496 9.723020 37 H 9.182672 8.872568 7.665644 3.341613 7.708175 38 H 11.137339 10.558515 9.431906 4.075382 5.628036 39 H 13.407432 12.625555 11.581720 5.820453 3.487425 40 H 12.668302 11.238220 10.563719 4.851493 3.491760 41 H 10.205717 8.824090 8.119709 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992082 43 H 3.978746 3.228537 2.077084 4.578322 11.842974 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769659 2.560710 1.565043 0.000000 16 C 4.338629 3.967127 3.593589 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837539 2.399219 18 C 5.236750 5.727877 5.118607 4.366369 2.801340 19 C 5.064020 5.561361 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182667 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689054 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497059 10.004204 8.128191 7.292209 8.227064 27 C 12.762677 11.326783 9.363273 8.551487 9.422400 28 C 13.026411 11.765655 9.620934 8.834877 9.575753 29 C 12.065291 10.961038 8.701245 7.931405 8.566804 30 C 10.722111 9.590843 7.360336 6.558349 7.236955 31 C 14.399844 13.173549 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483174 3.737012 3.829955 2.795546 2.180507 35 H 6.035774 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900614 6.552523 5.674573 6.790133 38 H 11.470706 9.839941 8.172690 7.338901 8.365203 39 H 13.631158 12.112318 10.244829 9.439310 10.353811 40 H 12.455326 11.501173 9.152769 8.425727 8.940021 41 H 10.015941 9.046880 6.723192 5.946542 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670940 4.970329 4.256547 2.987648 22 C 4.474623 5.641424 6.060495 5.462005 4.277783 23 C 6.407857 7.592263 8.189995 7.757748 6.643656 24 C 6.517468 7.594286 7.959662 7.360600 6.286519 25 C 7.820772 8.806682 9.051015 8.393181 7.398453 26 C 8.937053 9.957535 10.296019 9.709518 8.708154 27 C 10.161830 11.118426 11.365225 10.735934 9.791811 28 C 10.402955 11.258902 11.334119 10.610905 9.747322 29 C 9.468057 10.261421 10.221460 9.425541 8.602033 30 C 8.144008 8.995801 9.024501 8.245401 7.352392 31 C 11.762118 12.569398 12.582948 11.841181 11.030540 32 H 4.994004 5.232321 5.484342 5.383682 5.082660 33 H 4.294103 5.439469 6.345963 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263317 8.452353 9.129293 8.769136 7.671560 38 H 8.978559 10.067104 10.544750 10.047110 9.003636 39 H 11.041020 12.020800 12.328426 11.742692 10.788422 40 H 9.887682 10.583955 10.403016 9.542589 8.809221 41 H 7.483447 8.268537 8.183010 7.328566 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860510 10.016240 11.359708 33 H 4.653271 5.286627 6.634088 7.234620 8.680101 34 H 3.870446 4.582420 6.217930 6.558618 7.926474 35 H 6.000602 7.046100 9.119509 8.855527 9.882834 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112921 5.920509 7.114292 43 H 2.777341 3.505473 5.240656 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749543 13.964537 12.959597 11.630843 33 H 9.535352 10.886252 11.441270 10.746808 9.377304 34 H 8.927077 10.207528 10.589841 9.768859 8.424969 35 H 11.122163 12.143734 12.059165 10.931336 9.791076 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268319 5.306644 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320600 9.469720 9.576155 8.553786 7.267134 43 H 7.738693 8.987933 9.342324 8.528648 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975930 5.211652 3.837772 0.000000 35 H 13.263204 6.136679 7.332020 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818789 37 H 6.600100 10.702228 7.246458 6.963591 10.042284 38 H 4.577257 12.504118 9.267404 8.838245 11.399821 39 H 2.671444 14.637281 11.605953 11.018115 13.107269 40 H 2.674208 13.299231 11.374067 10.289247 11.054639 41 H 4.595268 10.878921 8.945069 7.879072 8.937689 42 H 10.898835 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495619 10.404715 8.888839 43 H 3.319246 6.071370 7.702998 9.812194 9.057409 41 42 43 41 H 0.000000 42 H 6.523308 0.000000 43 H 6.685866 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168472 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277532530 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000013 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2711 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2439 2005. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000853 0.000000139 0.000000298 2 9 -0.000001282 -0.000001457 0.000000626 3 9 -0.000001288 -0.000000012 -0.000000516 4 8 0.000000050 -0.000000029 0.000000061 5 1 0.000000083 -0.000000362 0.000000318 6 7 -0.000000877 0.000000232 -0.000000554 7 7 -0.000001251 0.000000277 -0.000000733 8 7 -0.000000728 0.000000338 -0.000000620 9 7 0.000000404 0.000000134 0.000000006 10 7 0.000001729 0.000000447 0.000000361 11 6 -0.000001282 0.000000215 -0.000000696 12 6 -0.000000466 0.000000338 -0.000000435 13 6 -0.000000519 0.000000431 -0.000000544 14 6 -0.000000363 0.000000030 -0.000000115 15 6 -0.000000827 -0.000000459 -0.000000016 16 6 -0.000000816 -0.000000734 0.000000279 17 6 -0.000001268 -0.000001112 0.000000372 18 6 -0.000001737 -0.000001194 0.000000154 19 6 -0.000001725 -0.000000560 -0.000000124 20 6 -0.000001233 -0.000000485 -0.000000169 21 6 -0.000000186 0.000000053 -0.000000135 22 6 0.000000337 0.000000105 0.000000066 23 6 0.000001263 0.000000167 0.000000319 24 6 0.000000917 0.000000217 0.000000218 25 6 0.000001102 0.000000268 0.000000248 26 6 0.000001620 0.000000318 0.000000440 27 6 0.000001779 0.000000465 0.000000466 28 6 0.000001418 0.000000355 0.000000344 29 6 0.000000888 0.000000232 0.000000218 30 6 0.000000743 0.000000241 0.000000123 31 6 0.000001633 0.000000365 0.000000232 32 1 -0.000001678 0.000000147 -0.000000821 33 1 -0.000000076 0.000000365 -0.000000329 34 1 -0.000000524 -0.000000761 0.000000401 35 1 -0.000002018 -0.000001404 0.000000307 36 1 -0.000000480 0.000000077 -0.000000276 37 1 0.000001645 0.000000210 0.000000514 38 1 0.000001914 0.000000335 0.000000515 39 1 0.000002203 0.000000433 0.000000550 40 1 0.000000624 0.000000256 0.000000032 41 1 0.000000335 0.000000175 -0.000000010 42 1 -0.000000775 0.000000516 -0.000000753 43 1 -0.000000142 0.000000688 -0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002203 RMS 0.000000773 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 0.000000021 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 Trust test= 0.00D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-5.64298640D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 -0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09584 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 -0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 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0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00001 -0.00001 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00001 -0.00001 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22540 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00000 -0.00000 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00003 -0.00003 -3.08504 D80 0.05689 -0.00000 0.00000 -0.00003 -0.00003 0.05687 D81 0.06756 -0.00000 0.00000 -0.00003 -0.00003 0.06753 D82 -3.07372 -0.00000 0.00000 -0.00003 -0.00003 -3.07375 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.237580D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197590 5.351219 7.723075 2 9 0 -0.351449 7.412382 1.488962 3 9 0 2.969386 10.153668 4.811158 4 8 0 2.744510 5.923782 5.048025 5 1 0 1.798224 5.735782 4.992920 6 7 0 5.145898 6.096529 1.610928 7 7 0 4.904094 8.155172 2.515769 8 7 0 4.750343 7.200309 3.458157 9 7 0 1.890983 7.721232 8.747829 10 7 0 -0.116466 9.160991 15.935326 11 6 0 5.139594 7.442893 1.429929 12 6 0 4.892690 5.982996 2.900737 13 6 0 4.428733 7.546261 4.818428 14 6 0 2.933036 7.315287 5.139483 15 6 0 2.023392 8.094934 4.132479 16 6 0 1.200374 7.391779 3.247528 17 6 0 0.433755 8.101272 2.335462 18 6 0 0.406878 9.497966 2.325301 19 6 0 1.252944 10.178776 3.177287 20 6 0 2.057615 9.486811 4.038909 21 6 0 2.582356 7.838042 6.474529 22 6 0 2.215822 7.116936 7.596726 23 6 0 1.756141 5.499255 9.344247 24 6 0 1.640009 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067665 26 6 0 1.061390 6.429075 12.131471 27 6 0 0.705766 6.899093 13.385329 28 6 0 0.549582 8.275700 13.592399 29 6 0 0.753436 9.173307 12.535715 30 6 0 1.108329 8.692878 11.286401 31 6 0 0.182252 8.764378 14.884818 32 1 0 5.319713 7.913515 0.472833 33 1 0 4.804481 5.067718 3.467804 34 1 0 1.182469 6.309109 3.206041 35 1 0 -0.322605 9.997897 1.688778 36 1 0 2.599815 8.915536 6.602660 37 1 0 1.593529 4.616947 9.948375 38 1 0 1.182630 5.360135 11.993166 39 1 0 0.549733 6.207023 14.205475 40 1 0 0.632198 10.238558 12.699474 41 1 0 1.267639 9.378800 10.462046 42 1 0 4.684207 8.594220 4.960697 43 1 0 5.018566 6.927916 5.499758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043448 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439572 4.574098 0.966353 0.000000 6 N 6.826884 5.653951 5.607054 4.196444 4.772308 7 N 6.504103 5.406181 3.606368 4.006897 4.651468 8 N 5.303320 5.472749 3.704693 2.860169 3.635291 9 N 2.600210 7.603621 4.751534 4.200939 4.248524 10 N 9.343998 14.553704 11.586846 11.713156 11.624730 11 C 7.254941 5.491445 4.846731 4.597254 5.174349 12 C 5.560364 5.615803 4.974265 3.037932 3.743537 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522245 3.618553 2.365142 2.464171 2.521241 16 C 5.018849 2.345450 3.633507 2.789473 2.479142 17 C 6.300815 1.344499 4.095220 4.176008 3.810433 18 C 7.038332 2.371536 3.629859 5.064834 4.817267 19 C 6.697899 3.616276 2.369882 4.881537 4.830533 20 C 5.540378 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800369 2.877276 2.392822 2.688777 22 C 1.770325 6.631965 4.189151 2.863390 2.976874 23 C 1.686710 8.355088 6.609419 4.428839 4.357954 24 C 2.559288 8.494368 6.074200 4.894456 4.864182 25 C 3.990160 9.714671 7.077527 6.353435 6.299853 26 C 4.678321 10.780817 8.432083 7.298179 7.209888 27 C 6.056615 11.954277 9.446303 8.638191 8.542791 28 C 6.761471 12.167595 9.300130 9.129927 9.053250 29 C 6.313117 11.240658 8.095698 8.401744 8.354754 30 C 5.005045 9.988015 6.893926 7.018712 6.987723 31 C 8.185463 13.474483 10.544044 10.554461 10.470597 32 H 8.299339 5.783229 5.418800 5.614543 6.129812 33 H 4.998358 5.999740 5.571271 2.733757 3.436549 34 H 4.727750 2.553131 4.533223 2.445681 1.975043 35 H 8.022203 2.593386 4.539904 6.106566 5.794903 36 H 3.757855 6.092565 2.208853 3.374674 3.653033 37 H 2.419919 9.119160 7.677191 5.200578 5.084312 38 H 4.389066 10.812188 8.817692 7.140879 7.037294 39 H 6.743096 12.805262 10.473009 9.421049 9.308704 40 H 7.148502 11.603034 8.227708 9.034590 9.001421 41 H 4.958648 9.327620 5.952218 6.590139 6.592757 42 H 4.932652 6.229568 2.322681 3.301710 4.062094 43 H 3.922629 6.719990 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363224 13.535503 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523677 12 C 1.319322 2.206055 1.346414 6.798544 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118235 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483513 3.303911 2.948106 4.632348 12.042536 16 C 4.463551 3.851725 3.561363 5.553269 12.878059 17 C 5.171869 4.474298 4.550286 6.586835 13.652181 18 C 5.876939 4.697267 5.042646 6.827022 13.624251 19 C 5.854341 4.226520 4.602385 6.121892 12.871625 20 C 5.189084 3.492229 3.579965 5.031795 12.097831 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853710 1.340050 8.896628 23 C 8.464715 7.974435 6.819449 2.304577 7.768996 24 C 8.872237 8.023581 7.007091 1.339337 6.856052 25 C 10.294594 9.331485 8.370365 2.436388 5.385378 26 C 11.290510 10.497977 9.456720 3.715767 4.829081 27 C 12.609338 11.719686 10.723716 4.856651 3.506385 28 C 13.016550 11.902439 11.022964 5.057337 2.591653 29 C 12.170097 10.893295 10.112865 4.213148 3.509164 30 C 10.800823 9.571883 8.762045 2.828602 4.830296 31 C 14.420518 13.253690 12.404932 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588495 14.014625 34 H 4.277656 4.211284 3.686126 5.762595 13.109354 35 H 6.717980 5.603385 6.057392 7.740374 14.272597 36 H 6.272697 4.752950 4.177879 2.555495 9.723018 37 H 9.182675 8.872571 7.665648 3.341613 7.708178 38 H 11.137353 10.558531 9.431924 4.075383 5.628036 39 H 13.407444 12.625568 11.581735 5.820453 3.487425 40 H 12.668296 11.238213 10.563712 4.851491 3.491760 41 H 10.205709 8.824081 8.119699 2.464677 5.649777 42 H 4.203875 2.493749 2.050607 4.786082 11.992088 43 H 3.978746 3.228538 2.077084 4.578328 11.842983 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338632 3.967132 3.593591 2.566605 1.398186 17 C 4.837186 4.968775 4.736349 3.837539 2.399219 18 C 5.236755 5.727883 5.118608 4.366369 2.801340 19 C 5.064025 5.561366 4.439494 3.856486 2.418342 20 C 4.525811 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523020 3.577742 2.567447 3.604791 23 C 8.823939 7.182671 5.640570 4.728964 5.828507 24 C 9.024815 7.610193 5.689060 4.789557 5.745712 25 C 10.388017 9.035299 7.007985 6.158270 7.019670 26 C 11.497068 10.004214 8.128205 7.292211 8.227054 27 C 12.762685 11.326793 9.363286 8.551487 9.422389 28 C 13.026414 11.765659 9.620940 8.834877 9.575745 29 C 12.065289 10.961036 8.701242 7.931403 8.566800 30 C 10.722108 9.590840 7.360333 6.558347 7.236952 31 C 14.399847 13.173553 10.993117 10.229283 10.929352 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483177 3.737018 3.829957 2.795546 2.180507 35 H 6.035782 6.692352 6.195195 5.450042 3.885440 36 H 5.947798 5.249886 2.898852 2.193792 2.665980 37 H 9.650102 7.900618 6.552529 5.674572 6.790127 38 H 11.470720 9.839957 8.172711 7.338904 8.365190 39 H 13.631169 12.112331 10.244846 9.439312 10.353798 40 H 12.455320 11.501167 9.152761 8.425724 8.940019 41 H 10.015933 9.046871 6.723180 5.946538 6.502530 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538723 4.670937 4.970326 4.256545 2.987647 22 C 4.474617 5.641416 6.060487 5.462000 4.277780 23 C 6.407847 7.592250 8.189982 7.757739 6.643651 24 C 6.517457 7.594273 7.959649 7.360590 6.286513 25 C 7.820760 8.806667 9.050999 8.393169 7.398446 26 C 8.937033 9.957508 10.295992 9.709499 8.708144 27 C 10.161810 11.118399 11.365197 10.735914 9.791800 28 C 10.402942 11.258884 11.334100 10.610890 9.747314 29 C 9.468052 10.261414 10.221452 9.425533 8.602028 30 C 8.144004 8.995796 9.024495 8.245395 7.352388 31 C 11.762105 12.569379 12.582928 11.841165 11.030531 32 H 4.994007 5.232325 5.484348 5.383687 5.082662 33 H 4.294109 5.439475 6.345969 6.230628 5.234484 34 H 1.083613 2.128457 3.397949 3.870416 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941723 4.854258 4.841900 3.891403 2.682006 37 H 7.263306 8.452339 9.129280 8.769127 7.671554 38 H 8.978534 10.067069 10.544717 10.047087 9.003624 39 H 11.040995 12.020767 12.328392 11.742669 10.788409 40 H 9.887682 10.583955 10.403014 9.542586 8.809217 41 H 7.483452 8.268544 8.183015 7.328568 6.472435 42 H 4.064223 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470383 5.546247 4.968858 3.756113 2.421038 30 C 5.104666 4.162192 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860512 10.016242 11.359711 33 H 4.653271 5.286629 6.634092 7.234624 8.680105 34 H 3.870444 4.582414 6.217921 6.558608 7.926463 35 H 6.000599 7.046091 9.119494 8.855510 9.882815 36 H 1.085226 2.090594 4.460836 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941649 38 H 6.209236 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652970 3.404579 40 H 6.950937 6.187926 5.914541 4.624443 3.405366 41 H 4.472439 3.771624 4.066815 2.666870 2.148453 42 H 2.698383 3.901787 6.112928 5.920516 7.114299 43 H 2.777342 3.505478 5.240666 5.412084 6.726027 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500429 13.749550 13.964540 12.959595 11.630839 33 H 9.535363 10.886262 11.441274 10.746806 9.377302 34 H 8.927058 10.207509 10.589829 9.768855 8.424967 35 H 11.122130 12.143700 12.059141 10.931325 9.791068 36 H 6.254358 7.325167 7.312271 6.219060 4.920522 37 H 2.886674 4.220067 5.268322 5.306647 4.317285 38 H 1.084647 2.129298 3.385087 3.875415 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320617 9.469735 9.576162 8.553783 7.267130 43 H 7.738715 8.987953 9.342333 8.528646 7.203491 31 32 33 34 35 31 C 0.000000 32 H 15.323929 0.000000 33 H 12.859957 4.163398 0.000000 34 H 11.975918 5.211654 3.837778 0.000000 35 H 13.263179 6.136687 7.332027 4.263156 0.000000 36 H 8.629113 6.780611 5.430799 4.509918 5.818787 37 H 6.600103 10.702230 7.246462 6.963581 10.042268 38 H 4.577256 12.504131 9.267422 8.838219 11.399780 39 H 2.671444 14.637291 11.605967 11.018091 13.107227 40 H 2.674208 13.299224 11.374061 10.289249 11.054636 41 H 4.595268 10.878914 8.945061 7.879078 8.937695 42 H 10.898841 4.583465 3.831372 4.534614 6.143609 43 H 10.716430 5.131479 2.763152 4.512173 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611115 2.214122 0.000000 39 H 8.327165 4.662698 2.451956 0.000000 40 H 6.541639 6.332078 4.959925 4.304430 0.000000 41 H 4.109035 4.800553 4.301304 4.958711 2.479728 42 H 2.672822 7.088578 8.495644 10.404735 8.888830 43 H 3.319245 6.071380 7.703031 9.812220 9.057399 41 42 43 41 H 0.000000 42 H 6.523293 0.000000 43 H 6.685850 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168468 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5279388984 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2504. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2446 2018. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2504. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2941 1276. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000922 0.000000069 0.000000242 2 9 -0.000001264 -0.000001436 0.000000657 3 9 -0.000001312 -0.000000036 -0.000000541 4 8 0.000000029 -0.000000127 0.000000079 5 1 0.000000124 -0.000000338 0.000000329 6 7 -0.000000789 0.000000239 -0.000000500 7 7 -0.000001249 0.000000285 -0.000000769 8 7 -0.000000722 0.000000366 -0.000000525 9 7 0.000000424 0.000000159 0.000000086 10 7 0.000001734 0.000000455 0.000000382 11 6 -0.000001330 0.000000224 -0.000000732 12 6 -0.000000546 0.000000284 -0.000000530 13 6 -0.000000462 0.000000416 -0.000000559 14 6 -0.000000330 0.000000016 -0.000000165 15 6 -0.000000845 -0.000000291 -0.000000057 16 6 -0.000000863 -0.000000784 0.000000247 17 6 -0.000001307 -0.000001117 0.000000324 18 6 -0.000001674 -0.000001020 0.000000227 19 6 -0.000001654 -0.000000928 -0.000000064 20 6 -0.000001324 -0.000000306 -0.000000260 21 6 -0.000000184 0.000000082 -0.000000128 22 6 0.000000280 0.000000131 0.000000009 23 6 0.000001182 0.000000200 0.000000417 24 6 0.000000926 0.000000177 0.000000228 25 6 0.000001099 0.000000229 0.000000265 26 6 0.000001639 0.000000317 0.000000409 27 6 0.000001813 0.000000295 0.000000425 28 6 0.000001429 0.000000377 0.000000316 29 6 0.000000906 0.000000318 0.000000079 30 6 0.000000725 0.000000249 0.000000128 31 6 0.000001579 0.000000414 0.000000366 32 1 -0.000001673 0.000000145 -0.000000803 33 1 -0.000000078 0.000000375 -0.000000329 34 1 -0.000000508 -0.000000774 0.000000402 35 1 -0.000002001 -0.000001424 0.000000300 36 1 -0.000000474 0.000000104 -0.000000277 37 1 0.000001648 0.000000211 0.000000520 38 1 0.000001933 0.000000355 0.000000527 39 1 0.000002212 0.000000426 0.000000582 40 1 0.000000608 0.000000272 0.000000042 41 1 0.000000321 0.000000175 -0.000000005 42 1 -0.000000794 0.000000521 -0.000000733 43 1 -0.000000152 0.000000695 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 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 0.000000022 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= -2.05D-11 DEPred=-3.24D-12 R= 6.32D+00 Trust test= 6.32D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-6.16133942D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 -0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09584 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 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2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 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0.00000 0.00003 0.00003 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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=-3.192410D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197578 5.351219 7.723074 2 9 0 -0.351438 7.412394 1.488943 3 9 0 2.969389 10.153667 4.811160 4 8 0 2.744495 5.923782 5.048024 5 1 0 1.798209 5.735786 4.992918 6 7 0 5.145897 6.096525 1.610933 7 7 0 4.904099 8.155167 2.515777 8 7 0 4.750339 7.200303 3.458163 9 7 0 1.890976 7.721232 8.747830 10 7 0 -0.116453 9.160988 15.935333 11 6 0 5.139600 7.442890 1.429937 12 6 0 4.892683 5.982991 2.900741 13 6 0 4.428726 7.546254 4.818433 14 6 0 2.933027 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132474 16 6 0 1.200375 7.391785 3.247518 17 6 0 0.433765 8.101281 2.335448 18 6 0 0.406894 9.497976 2.325286 19 6 0 1.252958 10.178781 3.177277 20 6 0 2.057620 9.486814 4.038905 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061425 6.429076 12.131482 27 6 0 0.705804 6.899093 13.385341 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753408 9.173304 12.535712 30 6 0 1.108297 8.692876 11.286396 31 6 0 0.182262 8.764376 14.884824 32 1 0 5.319727 7.913513 0.472843 33 1 0 4.804466 5.067712 3.467806 34 1 0 1.182467 6.309115 3.206031 35 1 0 -0.322583 9.997910 1.688758 36 1 0 2.599806 8.915536 6.602659 37 1 0 1.593518 4.616948 9.948376 38 1 0 1.182692 5.360139 11.993182 39 1 0 0.549799 6.207025 14.205493 40 1 0 0.632145 10.238553 12.699465 41 1 0 1.267581 9.378796 10.462035 42 1 0 4.684204 8.594212 4.960705 43 1 0 5.018554 6.927906 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653944 5.607053 4.196446 4.772313 7 N 6.504100 5.406179 3.606367 4.006899 4.651472 8 N 5.303316 5.472745 3.704693 2.860170 3.635294 9 N 2.600210 7.603633 4.751535 4.200939 4.248524 10 N 9.343997 14.553727 11.586849 11.713157 11.624731 11 C 7.254939 5.491440 4.846730 4.597256 5.174354 12 C 5.560361 5.615796 4.974264 3.037933 3.743539 13 C 4.270028 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300825 1.344499 4.095220 4.176009 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881537 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631973 4.189152 2.863390 2.976874 23 C 1.686710 8.355103 6.609419 4.428839 4.357956 24 C 2.559289 8.494384 6.074201 4.894456 4.864183 25 C 3.990160 9.714689 7.077528 6.353435 6.299854 26 C 4.678320 10.780849 8.432083 7.298179 7.209895 27 C 6.056614 11.954309 9.446304 8.638191 8.542797 28 C 6.761471 12.167617 9.300132 9.129927 9.053251 29 C 6.313117 11.240666 8.095702 8.401743 8.354751 30 C 5.005045 9.988020 6.893929 7.018712 6.987719 31 C 8.185463 13.474505 10.544046 10.554461 10.470598 32 H 8.299338 5.783224 5.418798 5.614546 6.129818 33 H 4.998355 5.999732 5.571271 2.733757 3.436550 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022214 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119176 7.677192 5.200578 5.084314 38 H 4.389065 10.812231 8.817689 7.140878 7.037305 39 H 6.743096 12.805303 10.473008 9.421049 9.308712 40 H 7.148502 11.603034 8.227714 9.034590 9.001415 41 H 4.958647 9.327612 5.952224 6.590138 6.592748 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922620 6.719988 3.883142 2.526594 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935826 6.035553 0.000000 10 N 15.565079 14.363220 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483510 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878073 17 C 5.171862 4.474295 4.550282 6.586846 13.652201 18 C 5.876931 4.697263 5.042641 6.827033 13.624274 19 C 5.854334 4.226515 4.602381 6.121901 12.871642 20 C 5.189081 3.492227 3.579963 5.031801 12.097841 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841305 4.853707 1.340050 8.896628 23 C 8.464713 7.974432 6.819444 2.304578 7.768995 24 C 8.872235 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331481 8.370361 2.436388 5.385378 26 C 11.290502 10.497967 9.456708 3.715767 4.829081 27 C 12.609330 11.719676 10.723705 4.856651 3.506385 28 C 13.016547 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893297 10.112867 4.213149 3.509164 30 C 10.800825 9.571886 8.762048 2.828604 4.830296 31 C 14.420515 13.253686 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588494 14.014621 34 H 4.277652 4.211283 3.686123 5.762603 13.109367 35 H 6.717971 5.603380 6.057387 7.740387 14.272625 36 H 6.272697 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872568 7.665644 3.341613 7.708175 38 H 11.137340 10.558515 9.431906 4.075382 5.628036 39 H 13.407433 12.625555 11.581720 5.820453 3.487425 40 H 12.668302 11.238220 10.563718 4.851493 3.491760 41 H 10.205716 8.824089 8.119709 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992081 43 H 3.978746 3.228537 2.077084 4.578322 11.842974 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769658 2.560710 1.565043 0.000000 16 C 4.338630 3.967126 3.593590 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837540 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064019 5.561360 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640563 4.728964 5.828513 24 C 9.024813 7.610190 5.689054 4.789557 5.745719 25 C 10.388014 9.035295 7.007980 6.158270 7.019678 26 C 11.497060 10.004204 8.128191 7.292209 8.227065 27 C 12.762677 11.326784 9.363273 8.551487 9.422400 28 C 13.026411 11.765655 9.620934 8.834877 9.575753 29 C 12.065291 10.961038 8.701244 7.931405 8.566804 30 C 10.722110 9.590843 7.360336 6.558349 7.236956 31 C 14.399844 13.173550 10.993112 10.229284 10.929361 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483175 3.737012 3.829955 2.795546 2.180507 35 H 6.035773 6.692344 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552523 5.674573 6.790134 38 H 11.470706 9.839942 8.172690 7.338901 8.365203 39 H 13.631158 12.112318 10.244829 9.439310 10.353811 40 H 12.455325 11.501173 9.152768 8.425727 8.940021 41 H 10.015941 9.046880 6.723191 5.946542 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670940 4.970330 4.256547 2.987649 22 C 4.474623 5.641424 6.060495 5.462006 4.277783 23 C 6.407857 7.592263 8.189995 7.757749 6.643657 24 C 6.517468 7.594287 7.959663 7.360601 6.286520 25 C 7.820772 8.806683 9.051016 8.393182 7.398454 26 C 8.937053 9.957535 10.296020 9.709518 8.708155 27 C 10.161830 11.118426 11.365225 10.735935 9.791811 28 C 10.402955 11.258903 11.334120 10.610906 9.747323 29 C 9.468058 10.261422 10.221461 9.425541 8.602033 30 C 8.144008 8.995802 9.024502 8.245402 7.352393 31 C 11.762118 12.569398 12.582949 11.841181 11.030541 32 H 4.994005 5.232321 5.484341 5.383681 5.082659 33 H 4.294103 5.439468 6.345962 6.230622 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891405 2.682007 37 H 7.263317 8.452353 9.129294 8.769136 7.671560 38 H 8.978559 10.067104 10.544750 10.047110 9.003636 39 H 11.041020 12.020800 12.328426 11.742692 10.788422 40 H 9.887682 10.583956 10.403017 9.542590 8.809221 41 H 7.483447 8.268538 8.183011 7.328567 6.472436 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860510 10.016240 11.359708 33 H 4.653271 5.286627 6.634089 7.234620 8.680102 34 H 3.870446 4.582420 6.217931 6.558618 7.926474 35 H 6.000602 7.046101 9.119510 8.855527 9.882835 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698381 3.901783 6.112921 5.920509 7.114291 43 H 2.777341 3.505473 5.240656 5.412074 6.726017 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749543 13.964537 12.959597 11.630842 33 H 9.535353 10.886253 11.441270 10.746808 9.377305 34 H 8.927077 10.207528 10.589841 9.768859 8.424970 35 H 11.122164 12.143735 12.059166 10.931337 9.791077 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268319 5.306644 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320600 9.469720 9.576155 8.553785 7.267133 43 H 7.738693 8.987934 9.342324 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975930 5.211653 3.837771 0.000000 35 H 13.263205 6.136678 7.332019 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818789 37 H 6.600100 10.702229 7.246459 6.963591 10.042285 38 H 4.577257 12.504119 9.267405 8.838245 11.399821 39 H 2.671444 14.637281 11.605954 11.018115 13.107269 40 H 2.674208 13.299230 11.374067 10.289248 11.054640 41 H 4.595268 10.878921 8.945069 7.879073 8.937691 42 H 10.898834 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512170 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088570 8.495619 10.404714 8.888838 43 H 3.319246 6.071370 7.702999 9.812194 9.057408 41 42 43 41 H 0.000000 42 H 6.523307 0.000000 43 H 6.685865 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277500118 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.55D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 4.24D-15 for 765 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3329 227. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000844 0.000000139 0.000000270 2 9 -0.000001277 -0.000001450 0.000000632 3 9 -0.000001297 -0.000000028 -0.000000523 4 8 0.000000075 0.000000000 0.000000054 5 1 0.000000059 -0.000000364 0.000000320 6 7 -0.000000906 0.000000243 -0.000000572 7 7 -0.000001245 0.000000288 -0.000000738 8 7 -0.000000740 0.000000336 -0.000000626 9 7 0.000000391 0.000000169 0.000000028 10 7 0.000001732 0.000000440 0.000000342 11 6 -0.000001265 0.000000192 -0.000000681 12 6 -0.000000434 0.000000343 -0.000000434 13 6 -0.000000541 0.000000440 -0.000000548 14 6 -0.000000359 -0.000000011 -0.000000156 15 6 -0.000000836 -0.000000436 -0.000000015 16 6 -0.000000823 -0.000000751 0.000000269 17 6 -0.000001251 -0.000001069 0.000000377 18 6 -0.000001686 -0.000001111 0.000000201 19 6 -0.000001749 -0.000000780 -0.000000144 20 6 -0.000001253 -0.000000375 -0.000000187 21 6 -0.000000168 0.000000071 -0.000000169 22 6 0.000000339 0.000000064 0.000000097 23 6 0.000001272 0.000000171 0.000000345 24 6 0.000000903 0.000000197 0.000000241 25 6 0.000001103 0.000000276 0.000000245 26 6 0.000001627 0.000000333 0.000000408 27 6 0.000001786 0.000000415 0.000000455 28 6 0.000001431 0.000000333 0.000000295 29 6 0.000000894 0.000000267 0.000000179 30 6 0.000000752 0.000000204 0.000000103 31 6 0.000001603 0.000000412 0.000000355 32 1 -0.000001679 0.000000146 -0.000000819 33 1 -0.000000078 0.000000360 -0.000000323 34 1 -0.000000527 -0.000000762 0.000000403 35 1 -0.000002015 -0.000001419 0.000000314 36 1 -0.000000484 0.000000103 -0.000000270 37 1 0.000001644 0.000000201 0.000000514 38 1 0.000001916 0.000000333 0.000000520 39 1 0.000002205 0.000000432 0.000000569 40 1 0.000000614 0.000000267 0.000000043 41 1 0.000000328 0.000000179 -0.000000009 42 1 -0.000000772 0.000000523 -0.000000754 43 1 -0.000000136 0.000000677 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002205 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000013 Search for a local minimum. Step number 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=-3.19D-12 R=-2.14D+00 Trust test=-2.14D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.40860332D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 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2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 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0.05688 D81 0.06756 -0.00000 0.00000 -0.00002 -0.00002 0.06754 D82 -3.07372 -0.00000 0.00000 -0.00002 -0.00002 -3.07374 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.143978D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197586 5.351219 7.723074 2 9 0 -0.351445 7.412387 1.488955 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744504 5.923782 5.048024 5 1 0 1.798218 5.735784 4.992920 6 7 0 5.145897 6.096526 1.610930 7 7 0 4.904096 8.155169 2.515771 8 7 0 4.750342 7.200306 3.458159 9 7 0 1.890981 7.721232 8.747829 10 7 0 -0.116462 9.160990 15.935328 11 6 0 5.139596 7.442891 1.429932 12 6 0 4.892687 5.982994 2.900739 13 6 0 4.428731 7.546259 4.818429 14 6 0 2.933033 7.315287 5.139482 15 6 0 2.023391 8.094936 4.132477 16 6 0 1.200374 7.391782 3.247525 17 6 0 0.433759 8.101276 2.335457 18 6 0 0.406884 9.497970 2.325296 19 6 0 1.252950 10.178778 3.177283 20 6 0 2.057617 9.486813 4.038908 21 6 0 2.582352 7.838042 6.474528 22 6 0 2.215819 7.116936 7.596726 23 6 0 1.756138 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061405 6.429075 12.131475 27 6 0 0.705782 6.899093 13.385334 28 6 0 0.549584 8.275699 13.592401 29 6 0 0.753424 9.173306 12.535714 30 6 0 1.108315 8.692877 11.286399 31 6 0 0.182255 8.764377 14.884820 32 1 0 5.319718 7.913513 0.472836 33 1 0 4.804475 5.067715 3.467805 34 1 0 1.182468 6.309112 3.206037 35 1 0 -0.322597 9.997903 1.688771 36 1 0 2.599812 8.915537 6.602660 37 1 0 1.593525 4.616947 9.948375 38 1 0 1.182656 5.360137 11.993172 39 1 0 0.549760 6.207024 14.205482 40 1 0 0.632175 10.238556 12.699469 41 1 0 1.267614 9.378798 10.462042 42 1 0 4.684206 8.594217 4.960699 43 1 0 5.018562 6.927912 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043452 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653949 5.607054 4.196444 4.772310 7 N 6.504102 5.406180 3.606368 4.006898 4.651469 8 N 5.303318 5.472748 3.704693 2.860169 3.635292 9 N 2.600210 7.603625 4.751535 4.200939 4.248524 10 N 9.343998 14.553712 11.586848 11.713157 11.624730 11 C 7.254940 5.491443 4.846732 4.597254 5.174350 12 C 5.560362 5.615801 4.974265 3.037932 3.743538 13 C 4.270031 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633507 2.789473 2.479143 17 C 6.300819 1.344499 4.095220 4.176008 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631968 4.189152 2.863390 2.976873 23 C 1.686710 8.355094 6.609419 4.428839 4.357954 24 C 2.559289 8.494374 6.074201 4.894456 4.864182 25 C 3.990160 9.714678 7.077527 6.353436 6.299853 26 C 4.678321 10.780830 8.432083 7.298180 7.209891 27 C 6.056614 11.954289 9.446304 8.638192 8.542793 28 C 6.761471 12.167603 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095700 8.401743 8.354752 30 C 5.005045 9.988016 6.893927 7.018712 6.987721 31 C 8.185463 13.474491 10.544045 10.554461 10.470597 32 H 8.299338 5.783227 5.418800 5.614544 6.129814 33 H 4.998356 5.999738 5.571271 2.733757 3.436550 34 H 4.727753 2.553131 4.533223 2.445680 1.975045 35 H 8.022207 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119166 7.677192 5.200578 5.084313 38 H 4.389066 10.812205 8.817691 7.140879 7.037298 39 H 6.743096 12.805278 10.473009 9.421049 9.308707 40 H 7.148502 11.603033 8.227710 9.034590 9.001418 41 H 4.958647 9.327615 5.952221 6.590138 6.592753 42 H 4.932650 6.229567 2.322682 3.301710 4.062094 43 H 3.922625 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565081 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483512 3.303910 2.948105 4.632350 12.042539 16 C 4.463550 3.851724 3.561362 5.553272 12.878064 17 C 5.171867 4.474297 4.550285 6.586839 13.652188 18 C 5.876937 4.697266 5.042645 6.827026 13.624259 19 C 5.854339 4.226518 4.602384 6.121895 12.871632 20 C 5.189084 3.492228 3.579965 5.031797 12.097835 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841306 4.853709 1.340050 8.896628 23 C 8.464714 7.974434 6.819447 2.304577 7.768996 24 C 8.872236 8.023580 7.007090 1.339337 6.856052 25 C 10.294593 9.331484 8.370364 2.436388 5.385378 26 C 11.290506 10.497973 9.456715 3.715767 4.829081 27 C 12.609334 11.719682 10.723712 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893297 10.112866 4.213148 3.509164 30 C 10.800824 9.571885 8.762046 2.828603 4.830296 31 C 14.420517 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014623 34 H 4.277654 4.211283 3.686124 5.762598 13.109359 35 H 6.717978 5.603384 6.057391 7.740379 14.272607 36 H 6.272697 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872570 7.665647 3.341613 7.708177 38 H 11.137347 10.558525 9.431917 4.075383 5.628036 39 H 13.407439 12.625563 11.581729 5.820453 3.487425 40 H 12.668299 11.238216 10.563715 4.851492 3.491760 41 H 10.205712 8.824085 8.119704 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992086 43 H 3.978746 3.228538 2.077084 4.578326 11.842980 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968773 4.736349 3.837539 2.399219 18 C 5.236753 5.727881 5.118608 4.366369 2.801340 19 C 5.064023 5.561364 4.439494 3.856486 2.418341 20 C 4.525811 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577741 2.567447 3.604793 23 C 8.823938 7.182669 5.640567 4.728964 5.828510 24 C 9.024814 7.610192 5.689058 4.789557 5.745715 25 C 10.388016 9.035297 7.007983 6.158270 7.019673 26 C 11.497065 10.004210 8.128199 7.292210 8.227058 27 C 12.762682 11.326789 9.363281 8.551487 9.422393 28 C 13.026413 11.765657 9.620938 8.834877 9.575748 29 C 12.065290 10.961037 8.701243 7.931403 8.566801 30 C 10.722109 9.590841 7.360334 6.558348 7.236953 31 C 14.399846 13.173552 10.993115 10.229283 10.929355 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483176 3.737016 3.829956 2.795546 2.180507 35 H 6.035779 6.692350 6.195194 5.450042 3.885440 36 H 5.947798 5.249886 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552527 5.674573 6.790130 38 H 11.470714 9.839951 8.172702 7.338903 8.365195 39 H 13.631165 12.112326 10.244839 9.439311 10.353803 40 H 12.455322 11.501169 9.152764 8.425725 8.940019 41 H 10.015936 9.046875 6.723185 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474619 5.641419 6.060491 5.462002 4.277781 23 C 6.407851 7.592255 8.189987 7.757743 6.643653 24 C 6.517461 7.594278 7.959654 7.360594 6.286516 25 C 7.820765 8.806673 9.051005 8.393174 7.398449 26 C 8.937041 9.957519 10.296003 9.709507 8.708148 27 C 10.161818 11.118409 11.365208 10.735922 9.791804 28 C 10.402947 11.258891 11.334107 10.610896 9.747317 29 C 9.468054 10.261416 10.221455 9.425535 8.602030 30 C 8.144005 8.995798 9.024497 8.245397 7.352389 31 C 11.762110 12.569386 12.582935 11.841171 11.030535 32 H 4.994006 5.232323 5.484346 5.383685 5.082661 33 H 4.294107 5.439473 6.345967 6.230626 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854258 4.841901 3.891403 2.682006 37 H 7.263310 8.452345 9.129285 8.769130 7.671556 38 H 8.978544 10.067083 10.544730 10.047096 9.003629 39 H 11.041005 12.020780 12.328406 11.742678 10.788414 40 H 9.887681 10.583954 10.403014 9.542587 8.809218 41 H 7.483449 8.268540 8.183013 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016241 11.359710 33 H 4.653271 5.286628 6.634090 7.234622 8.680103 34 H 3.870444 4.582416 6.217924 6.558612 7.926467 35 H 6.000600 7.046095 9.119500 8.855517 9.882822 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158388 6.875999 5.058448 4.652970 3.404579 40 H 6.950939 6.187926 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112926 5.920514 7.114296 43 H 2.777341 3.505476 5.240662 5.412080 6.726023 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500426 13.749548 13.964539 12.959596 11.630841 33 H 9.535358 10.886258 11.441272 10.746806 9.377303 34 H 8.927065 10.207516 10.589833 9.768856 8.424968 35 H 11.122143 12.143713 12.059150 10.931328 9.791070 36 H 6.254358 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320611 9.469730 9.576160 8.553785 7.267132 43 H 7.738706 8.987946 9.342330 8.528647 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975922 5.211653 3.837776 0.000000 35 H 13.263188 6.136684 7.332025 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702229 7.246460 6.963585 10.042274 38 H 4.577257 12.504126 9.267414 8.838229 11.399796 39 H 2.671444 14.637287 11.605961 11.018100 13.107244 40 H 2.674208 13.299227 11.374063 10.289247 11.054636 41 H 4.595268 10.878917 8.945064 7.879075 8.937692 42 H 10.898839 4.583465 3.831372 4.534613 6.143608 43 H 10.716427 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611114 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541640 6.332077 4.959925 4.304430 0.000000 41 H 4.109037 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495634 10.404727 8.888834 43 H 3.319245 6.071376 7.703018 9.812210 9.057403 41 42 43 41 H 0.000000 42 H 6.523300 0.000000 43 H 6.685857 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278532027 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000015 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2146. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3203 1119. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2146. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2007 724. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000901 0.000000101 0.000000282 2 9 -0.000001274 -0.000001448 0.000000642 3 9 -0.000001279 -0.000000007 -0.000000508 4 8 0.000000037 -0.000000084 0.000000080 5 1 0.000000114 -0.000000347 0.000000326 6 7 -0.000000804 0.000000231 -0.000000537 7 7 -0.000001252 0.000000262 -0.000000736 8 7 -0.000000721 0.000000361 -0.000000561 9 7 0.000000425 0.000000138 0.000000072 10 7 0.000001737 0.000000448 0.000000366 11 6 -0.000001318 0.000000224 -0.000000734 12 6 -0.000000535 0.000000323 -0.000000473 13 6 -0.000000468 0.000000413 -0.000000550 14 6 -0.000000346 0.000000011 -0.000000172 15 6 -0.000000839 -0.000000373 -0.000000041 16 6 -0.000000846 -0.000000752 0.000000251 17 6 -0.000001282 -0.000001121 0.000000359 18 6 -0.000001713 -0.000001114 0.000000182 19 6 -0.000001671 -0.000000733 -0.000000081 20 6 -0.000001312 -0.000000411 -0.000000240 21 6 -0.000000192 0.000000078 -0.000000104 22 6 0.000000290 0.000000119 0.000000012 23 6 0.000001205 0.000000190 0.000000374 24 6 0.000000924 0.000000196 0.000000203 25 6 0.000001101 0.000000236 0.000000260 26 6 0.000001636 0.000000319 0.000000424 27 6 0.000001804 0.000000347 0.000000437 28 6 0.000001431 0.000000360 0.000000305 29 6 0.000000897 0.000000294 0.000000123 30 6 0.000000726 0.000000252 0.000000130 31 6 0.000001589 0.000000408 0.000000343 32 1 -0.000001673 0.000000146 -0.000000814 33 1 -0.000000077 0.000000373 -0.000000333 34 1 -0.000000514 -0.000000764 0.000000401 35 1 -0.000002010 -0.000001412 0.000000298 36 1 -0.000000474 0.000000089 -0.000000277 37 1 0.000001650 0.000000218 0.000000515 38 1 0.000001927 0.000000351 0.000000523 39 1 0.000002210 0.000000431 0.000000571 40 1 0.000000613 0.000000264 0.000000040 41 1 0.000000325 0.000000175 -0.000000004 42 1 -0.000000791 0.000000515 -0.000000738 43 1 -0.000000151 0.000000698 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002210 RMS 0.000000773 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 0.000000009 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= 1.96D-11 DEPred=-1.14D-12 R=-1.71D+01 Trust test=-1.71D+01 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.44502939D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 -0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 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2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 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0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.665939D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197579 5.351219 7.723074 2 9 0 -0.351439 7.412394 1.488945 3 9 0 2.969389 10.153668 4.811160 4 8 0 2.744496 5.923782 5.048024 5 1 0 1.798210 5.735786 4.992919 6 7 0 5.145897 6.096524 1.610933 7 7 0 4.904099 8.155167 2.515776 8 7 0 4.750340 7.200303 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116454 9.160988 15.935333 11 6 0 5.139599 7.442889 1.429937 12 6 0 4.892683 5.982991 2.900741 13 6 0 4.428727 7.546255 4.818432 14 6 0 2.933028 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132475 16 6 0 1.200375 7.391785 3.247519 17 6 0 0.433764 8.101281 2.335449 18 6 0 0.406892 9.497975 2.325288 19 6 0 1.252956 10.178781 3.177278 20 6 0 2.057619 9.486814 4.038906 21 6 0 2.582347 7.838042 6.474528 22 6 0 2.215813 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061423 6.429076 12.131481 27 6 0 0.705802 6.899093 13.385340 28 6 0 0.549587 8.275698 13.592404 29 6 0 0.753409 9.173304 12.535712 30 6 0 1.108299 8.692876 11.286396 31 6 0 0.182261 8.764376 14.884823 32 1 0 5.319725 7.913512 0.472842 33 1 0 4.804468 5.067712 3.467806 34 1 0 1.182467 6.309115 3.206032 35 1 0 -0.322585 9.997909 1.688760 36 1 0 2.599807 8.915537 6.602659 37 1 0 1.593519 4.616948 9.948375 38 1 0 1.182689 5.360139 11.993181 39 1 0 0.549795 6.207025 14.205492 40 1 0 0.632148 10.238553 12.699465 41 1 0 1.267584 9.378796 10.462036 42 1 0 4.684204 8.594212 4.960704 43 1 0 5.018555 6.927907 5.499764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653945 5.607053 4.196446 4.772312 7 N 6.504100 5.406179 3.606368 4.006899 4.651471 8 N 5.303316 5.472745 3.704693 2.860170 3.635293 9 N 2.600210 7.603632 4.751535 4.200939 4.248524 10 N 9.343997 14.553725 11.586849 11.713157 11.624731 11 C 7.254939 5.491440 4.846731 4.597256 5.174353 12 C 5.560361 5.615797 4.974265 3.037933 3.743539 13 C 4.270029 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176008 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697904 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770325 6.631972 4.189152 2.863390 2.976874 23 C 1.686710 8.355102 6.609419 4.428839 4.357955 24 C 2.559289 8.494383 6.074201 4.894456 4.864183 25 C 3.990160 9.714688 7.077528 6.353435 6.299854 26 C 4.678320 10.780847 8.432083 7.298179 7.209894 27 C 6.056614 11.954307 9.446303 8.638191 8.542797 28 C 6.761471 12.167615 9.300132 9.129927 9.053251 29 C 6.313117 11.240665 8.095702 8.401743 8.354751 30 C 5.005045 9.988019 6.893929 7.018712 6.987719 31 C 8.185463 13.474504 10.544046 10.554461 10.470598 32 H 8.299338 5.783224 5.418799 5.614546 6.129817 33 H 4.998355 5.999733 5.571271 2.733757 3.436550 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119175 7.677192 5.200578 5.084314 38 H 4.389066 10.812228 8.817689 7.140878 7.037304 39 H 6.743096 12.805300 10.473008 9.421049 9.308712 40 H 7.148502 11.603033 8.227713 9.034590 9.001415 41 H 4.958647 9.327612 5.952224 6.590138 6.592749 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922621 6.719988 3.883142 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042544 16 C 4.463548 3.851723 3.561360 5.553277 12.878071 17 C 5.171863 4.474295 4.550283 6.586845 13.652199 18 C 5.876932 4.697264 5.042642 6.827032 13.624272 19 C 5.854335 4.226516 4.602382 6.121900 12.871641 20 C 5.189082 3.492227 3.579964 5.031800 12.097840 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841305 4.853708 1.340050 8.896628 23 C 8.464713 7.974432 6.819445 2.304578 7.768995 24 C 8.872235 8.023578 7.007088 1.339337 6.856052 25 C 10.294592 9.331482 8.370361 2.436388 5.385378 26 C 11.290502 10.497968 9.456709 3.715767 4.829081 27 C 12.609330 11.719677 10.723706 4.856651 3.506385 28 C 13.016547 11.902436 11.022960 5.057337 2.591653 29 C 12.170099 10.893298 10.112867 4.213149 3.509164 30 C 10.800825 9.571886 8.762048 2.828604 4.830296 31 C 14.420515 13.253687 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588494 14.014621 34 H 4.277652 4.211283 3.686123 5.762602 13.109366 35 H 6.717972 5.603381 6.057388 7.740386 14.272622 36 H 6.272698 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872568 7.665644 3.341613 7.708175 38 H 11.137340 10.558517 9.431907 4.075382 5.628036 39 H 13.407433 12.625556 11.581721 5.820453 3.487425 40 H 12.668302 11.238220 10.563718 4.851492 3.491760 41 H 10.205716 8.824089 8.119708 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992082 43 H 3.978746 3.228537 2.077084 4.578323 11.842975 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769659 2.560710 1.565043 0.000000 16 C 4.338630 3.967127 3.593590 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837539 2.399219 18 C 5.236750 5.727878 5.118607 4.366369 2.801340 19 C 5.064020 5.561361 4.439493 3.856486 2.418341 20 C 4.525809 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689055 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497060 10.004205 8.128192 7.292210 8.227064 27 C 12.762678 11.326784 9.363274 8.551487 9.422399 28 C 13.026411 11.765655 9.620935 8.834877 9.575752 29 C 12.065291 10.961038 8.701244 7.931404 8.566804 30 C 10.722110 9.590843 7.360336 6.558349 7.236955 31 C 14.399844 13.173550 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483175 3.737012 3.829955 2.795546 2.180507 35 H 6.035775 6.692346 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552523 5.674573 6.790133 38 H 11.470707 9.839942 8.172691 7.338901 8.365202 39 H 13.631159 12.112319 10.244830 9.439310 10.353810 40 H 12.455325 11.501173 9.152768 8.425727 8.940021 41 H 10.015940 9.046879 6.723191 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970329 4.256547 2.987648 22 C 4.474623 5.641423 6.060495 5.462005 4.277783 23 C 6.407857 7.592262 8.189994 7.757748 6.643656 24 C 6.517467 7.594286 7.959662 7.360600 6.286519 25 C 7.820771 8.806681 9.051014 8.393180 7.398453 26 C 8.937052 9.957533 10.296018 9.709517 8.708154 27 C 10.161829 11.118424 11.365223 10.735933 9.791810 28 C 10.402954 11.258901 11.334118 10.610904 9.747322 29 C 9.468057 10.261421 10.221460 9.425540 8.602033 30 C 8.144008 8.995801 9.024501 8.245401 7.352392 31 C 11.762117 12.569397 12.582947 11.841180 11.030540 32 H 4.994005 5.232321 5.484342 5.383682 5.082660 33 H 4.294104 5.439469 6.345963 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263316 8.452352 9.129293 8.769135 7.671559 38 H 8.978557 10.067101 10.544748 10.047108 9.003635 39 H 11.041018 12.020798 12.328424 11.742690 10.788421 40 H 9.887682 10.583955 10.403017 9.542590 8.809221 41 H 7.483447 8.268538 8.183011 7.328566 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811436 9.860510 10.016240 11.359709 33 H 4.653271 5.286627 6.634088 7.234620 8.680102 34 H 3.870445 4.582419 6.217930 6.558617 7.926473 35 H 6.000602 7.046100 9.119508 8.855526 9.882833 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112922 5.920510 7.114292 43 H 2.777341 3.505473 5.240657 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749544 13.964537 12.959597 11.630842 33 H 9.535353 10.886253 11.441270 10.746808 9.377304 34 H 8.927076 10.207527 10.589840 9.768859 8.424969 35 H 11.122161 12.143732 12.059163 10.931336 9.791076 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320601 9.469721 9.576156 8.553785 7.267133 43 H 7.738694 8.987935 9.342324 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975929 5.211653 3.837772 0.000000 35 H 13.263203 6.136679 7.332020 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818789 37 H 6.600100 10.702228 7.246458 6.963590 10.042283 38 H 4.577257 12.504119 9.267406 8.838243 11.399818 39 H 2.671444 14.637282 11.605954 11.018113 13.107266 40 H 2.674208 13.299230 11.374066 10.289247 11.054639 41 H 4.595268 10.878921 8.945068 7.879073 8.937690 42 H 10.898835 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611112 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332076 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495621 10.404716 8.888838 43 H 3.319246 6.071371 7.703001 9.812196 9.057408 41 42 43 41 H 0.000000 42 H 6.523306 0.000000 43 H 6.685865 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168472 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277637688 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000014 0.000008 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2653 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3274. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3217 1005. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000852 0.000000130 0.000000302 2 9 -0.000001274 -0.000001452 0.000000634 3 9 -0.000001268 0.000000004 -0.000000498 4 8 0.000000068 -0.000000023 0.000000060 5 1 0.000000066 -0.000000366 0.000000318 6 7 -0.000000881 0.000000241 -0.000000545 7 7 -0.000001247 0.000000291 -0.000000739 8 7 -0.000000730 0.000000334 -0.000000617 9 7 0.000000395 0.000000130 0.000000040 10 7 0.000001738 0.000000436 0.000000329 11 6 -0.000001282 0.000000201 -0.000000695 12 6 -0.000000461 0.000000331 -0.000000452 13 6 -0.000000531 0.000000425 -0.000000547 14 6 -0.000000356 0.000000031 -0.000000146 15 6 -0.000000814 -0.000000487 -0.000000002 16 6 -0.000000828 -0.000000741 0.000000266 17 6 -0.000001268 -0.000001083 0.000000369 18 6 -0.000001723 -0.000001179 0.000000168 19 6 -0.000001751 -0.000000615 -0.000000150 20 6 -0.000001254 -0.000000456 -0.000000185 21 6 -0.000000180 0.000000053 -0.000000146 22 6 0.000000328 0.000000087 0.000000090 23 6 0.000001260 0.000000184 0.000000327 24 6 0.000000916 0.000000215 0.000000214 25 6 0.000001103 0.000000264 0.000000247 26 6 0.000001632 0.000000335 0.000000391 27 6 0.000001794 0.000000355 0.000000441 28 6 0.000001438 0.000000324 0.000000278 29 6 0.000000906 0.000000299 0.000000128 30 6 0.000000754 0.000000196 0.000000092 31 6 0.000001574 0.000000445 0.000000439 32 1 -0.000001678 0.000000147 -0.000000818 33 1 -0.000000077 0.000000363 -0.000000327 34 1 -0.000000524 -0.000000762 0.000000404 35 1 -0.000002009 -0.000001411 0.000000314 36 1 -0.000000481 0.000000098 -0.000000274 37 1 0.000001648 0.000000219 0.000000506 38 1 0.000001914 0.000000343 0.000000523 39 1 0.000002199 0.000000431 0.000000577 40 1 0.000000615 0.000000278 0.000000050 41 1 0.000000329 0.000000176 -0.000000000 42 1 -0.000000774 0.000000526 -0.000000750 43 1 -0.000000138 0.000000683 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002199 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000017 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 Trust test= 0.00D+00 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.54855403D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 -0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 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2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 -0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 -0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 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-3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00000 -0.00000 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00002 -0.00002 -3.08504 D80 0.05689 -0.00000 0.00000 -0.00002 -0.00002 0.05687 D81 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0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.006329D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197589 5.351219 7.723075 2 9 0 -0.351447 7.412383 1.488959 3 9 0 2.969386 10.153668 4.811158 4 8 0 2.744508 5.923782 5.048025 5 1 0 1.798222 5.735783 4.992920 6 7 0 5.145898 6.096528 1.610929 7 7 0 4.904094 8.155171 2.515770 8 7 0 4.750342 7.200308 3.458158 9 7 0 1.890982 7.721232 8.747829 10 7 0 -0.116464 9.160991 15.935327 11 6 0 5.139595 7.442893 1.429930 12 6 0 4.892689 5.982995 2.900738 13 6 0 4.428732 7.546260 4.818428 14 6 0 2.933035 7.315287 5.139483 15 6 0 2.023391 8.094935 4.132478 16 6 0 1.200374 7.391780 3.247527 17 6 0 0.433757 8.101273 2.335460 18 6 0 0.406880 9.497967 2.325299 19 6 0 1.252946 10.178776 3.177285 20 6 0 2.057615 9.486812 4.038909 21 6 0 2.582354 7.838042 6.474529 22 6 0 2.215821 7.116936 7.596726 23 6 0 1.756140 5.499255 9.344247 24 6 0 1.640008 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067665 26 6 0 1.061395 6.429075 12.131473 27 6 0 0.705771 6.899093 13.385331 28 6 0 0.549583 8.275700 13.592400 29 6 0 0.753433 9.173307 12.535715 30 6 0 1.108324 8.692878 11.286400 31 6 0 0.182253 8.764378 14.884819 32 1 0 5.319715 7.913514 0.472834 33 1 0 4.804479 5.067717 3.467805 34 1 0 1.182469 6.309110 3.206039 35 1 0 -0.322602 9.997899 1.688775 36 1 0 2.599813 8.915537 6.602660 37 1 0 1.593527 4.616947 9.948375 38 1 0 1.182639 5.360136 11.993168 39 1 0 0.549742 6.207023 14.205478 40 1 0 0.632191 10.238558 12.699472 41 1 0 1.267631 9.378799 10.462045 42 1 0 4.684206 8.594219 4.960698 43 1 0 5.018565 6.927915 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043449 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439573 4.574098 0.966353 0.000000 6 N 6.826883 5.653950 5.607054 4.196444 4.772309 7 N 6.504102 5.406181 3.606368 4.006898 4.651469 8 N 5.303319 5.472749 3.704693 2.860169 3.635292 9 N 2.600210 7.603623 4.751535 4.200939 4.248524 10 N 9.343998 14.553708 11.586847 11.713157 11.624730 11 C 7.254940 5.491444 4.846732 4.597254 5.174349 12 C 5.560363 5.615802 4.974265 3.037932 3.743537 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522245 3.618553 2.365142 2.464171 2.521242 16 C 5.018850 2.345450 3.633507 2.789473 2.479142 17 C 6.300817 1.344499 4.095220 4.176008 3.810433 18 C 7.038334 2.371536 3.629860 5.064834 4.817268 19 C 6.697900 3.616276 2.369882 4.881537 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800369 2.877276 2.392822 2.688777 22 C 1.770325 6.631966 4.189152 2.863390 2.976874 23 C 1.686710 8.355090 6.609419 4.428839 4.357954 24 C 2.559288 8.494371 6.074200 4.894456 4.864182 25 C 3.990160 9.714674 7.077527 6.353435 6.299853 26 C 4.678321 10.780822 8.432083 7.298179 7.209889 27 C 6.056614 11.954281 9.446303 8.638191 8.542792 28 C 6.761471 12.167599 9.300130 9.129927 9.053250 29 C 6.313117 11.240660 8.095698 8.401744 8.354754 30 C 5.005045 9.988016 6.893926 7.018712 6.987722 31 C 8.185463 13.474486 10.544044 10.554461 10.470597 32 H 8.299339 5.783228 5.418800 5.614544 6.129813 33 H 4.998357 5.999739 5.571271 2.733756 3.436549 34 H 4.727751 2.553131 4.533223 2.445681 1.975044 35 H 8.022205 2.593386 4.539904 6.106566 5.794903 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119162 7.677191 5.200578 5.084312 38 H 4.389066 10.812194 8.817691 7.140879 7.037295 39 H 6.743096 12.805268 10.473009 9.421049 9.308705 40 H 7.148502 11.603035 8.227708 9.034590 9.001420 41 H 4.958648 9.327619 5.952219 6.590139 6.592756 42 H 4.932651 6.229568 2.322682 3.301710 4.062094 43 H 3.922628 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010586 6.935828 6.035555 0.000000 10 N 15.565082 14.363224 13.535503 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321026 13 C 3.592228 2.428781 1.439948 4.680917 12.118235 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483512 3.303910 2.948105 4.632348 12.042537 16 C 4.463551 3.851724 3.561363 5.553270 12.878061 17 C 5.171868 4.474297 4.550286 6.586837 13.652184 18 C 5.876938 4.697267 5.042645 6.827023 13.624255 19 C 5.854340 4.226519 4.602385 6.121893 12.871628 20 C 5.189084 3.492229 3.579965 5.031796 12.097833 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853709 1.340050 8.896628 23 C 8.464715 7.974435 6.819448 2.304577 7.768996 24 C 8.872236 8.023581 7.007091 1.339337 6.856053 25 C 10.294594 9.331485 8.370365 2.436388 5.385378 26 C 11.290509 10.497976 9.456718 3.715767 4.829081 27 C 12.609336 11.719685 10.723714 4.856651 3.506385 28 C 13.016549 11.902439 11.022963 5.057337 2.591653 29 C 12.170097 10.893296 10.112866 4.213148 3.509165 30 C 10.800823 9.571884 8.762045 2.828602 4.830296 31 C 14.420518 13.253690 12.404932 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588495 14.014624 34 H 4.277655 4.211284 3.686125 5.762596 13.109357 35 H 6.717979 5.603385 6.057392 7.740376 14.272602 36 H 6.272697 4.752951 4.177879 2.555495 9.723019 37 H 9.182674 8.872571 7.665648 3.341613 7.708178 38 H 11.137351 10.558529 9.431921 4.075383 5.628036 39 H 13.407442 12.625567 11.581733 5.820453 3.487425 40 H 12.668297 11.238214 10.563713 4.851491 3.491761 41 H 10.205710 8.824082 8.119701 2.464677 5.649777 42 H 4.203875 2.493749 2.050607 4.786082 11.992088 43 H 3.978746 3.228538 2.077084 4.578327 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338632 3.967131 3.593591 2.566605 1.398186 17 C 4.837185 4.968774 4.736349 3.837539 2.399219 18 C 5.236755 5.727883 5.118608 4.366369 2.801340 19 C 5.064025 5.561366 4.439494 3.856486 2.418342 20 C 4.525811 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523020 3.577741 2.567447 3.604792 23 C 8.823939 7.182670 5.640569 4.728964 5.828508 24 C 9.024815 7.610192 5.689059 4.789557 5.745713 25 C 10.388016 9.035298 7.007984 6.158270 7.019671 26 C 11.497067 10.004212 8.128203 7.292211 8.227055 27 C 12.762684 11.326792 9.363284 8.551487 9.422391 28 C 13.026413 11.765658 9.620939 8.834877 9.575746 29 C 12.065289 10.961036 8.701242 7.931403 8.566800 30 C 10.722108 9.590840 7.360333 6.558348 7.236953 31 C 14.399846 13.173553 10.993117 10.229283 10.929354 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483176 3.737017 3.829956 2.795546 2.180507 35 H 6.035781 6.692351 6.195195 5.450042 3.885440 36 H 5.947798 5.249886 2.898852 2.193792 2.665980 37 H 9.650102 7.900617 6.552528 5.674572 6.790128 38 H 11.470718 9.839955 8.172708 7.338904 8.365192 39 H 13.631167 12.112329 10.244843 9.439311 10.353800 40 H 12.455320 11.501168 9.152762 8.425725 8.940020 41 H 10.015934 9.046872 6.723182 5.946539 6.502530 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538723 4.670937 4.970327 4.256545 2.987647 22 C 4.474618 5.641418 6.060489 5.462001 4.277780 23 C 6.407849 7.592252 8.189984 7.757741 6.643652 24 C 6.517459 7.594275 7.959651 7.360592 6.286514 25 C 7.820762 8.806669 9.051001 8.393171 7.398447 26 C 8.937036 9.957512 10.295996 9.709502 8.708146 27 C 10.161813 11.118403 11.365201 10.735917 9.791802 28 C 10.402944 11.258887 11.334103 10.610893 9.747315 29 C 9.468053 10.261416 10.221453 9.425534 8.602028 30 C 8.144005 8.995797 9.024497 8.245396 7.352389 31 C 11.762107 12.569382 12.582931 11.841167 11.030533 32 H 4.994006 5.232325 5.484347 5.383687 5.082662 33 H 4.294108 5.439474 6.345968 6.230627 5.234484 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854258 4.841901 3.891403 2.682006 37 H 7.263308 8.452342 9.129282 8.769128 7.671555 38 H 8.978537 10.067074 10.544721 10.047091 9.003626 39 H 11.040999 12.020772 12.328397 11.742672 10.788411 40 H 9.887682 10.583956 10.403015 9.542587 8.809218 41 H 7.483451 8.268543 8.183015 7.328568 6.472436 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470384 5.546247 4.968858 3.756113 2.421038 30 C 5.104666 4.162192 3.793528 2.477667 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016242 11.359710 33 H 4.653271 5.286628 6.634091 7.234623 8.680104 34 H 3.870444 4.582415 6.217922 6.558610 7.926465 35 H 6.000599 7.046093 9.119496 8.855513 9.882818 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652971 3.404579 40 H 6.950938 6.187926 5.914541 4.624443 3.405366 41 H 4.472440 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901787 6.112927 5.920515 7.114298 43 H 2.777342 3.505477 5.240665 5.412082 6.726025 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500428 13.749549 13.964539 12.959595 11.630840 33 H 9.535361 10.886260 11.441273 10.746806 9.377302 34 H 8.927061 10.207512 10.589831 9.768856 8.424968 35 H 11.122135 12.143705 12.059145 10.931327 9.791069 36 H 6.254358 7.325167 7.312271 6.219060 4.920522 37 H 2.886674 4.220067 5.268321 5.306647 4.317285 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320615 9.469733 9.576161 8.553784 7.267130 43 H 7.738711 8.987950 9.342331 8.528646 7.203491 31 32 33 34 35 31 C 0.000000 32 H 15.323929 0.000000 33 H 12.859957 4.163398 0.000000 34 H 11.975920 5.211654 3.837777 0.000000 35 H 13.263183 6.136686 7.332026 4.263156 0.000000 36 H 8.629113 6.780611 5.430800 4.509918 5.818787 37 H 6.600102 10.702229 7.246461 6.963582 10.042270 38 H 4.577257 12.504129 9.267419 8.838223 11.399785 39 H 2.671444 14.637290 11.605965 11.018095 13.107233 40 H 2.674208 13.299225 11.374061 10.289249 11.054637 41 H 4.595268 10.878915 8.945061 7.879078 8.937695 42 H 10.898840 4.583465 3.831372 4.534613 6.143608 43 H 10.716429 5.131479 2.763152 4.512173 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611114 2.214122 0.000000 39 H 8.327165 4.662698 2.451956 0.000000 40 H 6.541639 6.332078 4.959925 4.304430 0.000000 41 H 4.109036 4.800553 4.301304 4.958711 2.479728 42 H 2.672823 7.088577 8.495641 10.404732 8.888831 43 H 3.319245 6.071379 7.703026 9.812216 9.057400 41 42 43 41 H 0.000000 42 H 6.523295 0.000000 43 H 6.685852 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278870003 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000021 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2615 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2482 1735. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000914 0.000000084 0.000000245 2 9 -0.000001273 -0.000001444 0.000000644 3 9 -0.000001327 -0.000000048 -0.000000552 4 8 0.000000023 -0.000000118 0.000000075 5 1 0.000000131 -0.000000334 0.000000330 6 7 -0.000000798 0.000000235 -0.000000523 7 7 -0.000001249 0.000000272 -0.000000756 8 7 -0.000000725 0.000000368 -0.000000538 9 7 0.000000427 0.000000156 0.000000067 10 7 0.000001731 0.000000458 0.000000389 11 6 -0.000001324 0.000000228 -0.000000730 12 6 -0.000000538 0.000000300 -0.000000498 13 6 -0.000000460 0.000000422 -0.000000554 14 6 -0.000000343 -0.000000005 -0.000000153 15 6 -0.000000845 -0.000000279 -0.000000054 16 6 -0.000000854 -0.000000775 0.000000253 17 6 -0.000001302 -0.000001138 0.000000337 18 6 -0.000001687 -0.000001044 0.000000207 19 6 -0.000001632 -0.000000870 -0.000000038 20 6 -0.000001304 -0.000000331 -0.000000247 21 6 -0.000000188 0.000000090 -0.000000118 22 6 0.000000293 0.000000137 -0.000000007 23 6 0.000001193 0.000000193 0.000000409 24 6 0.000000923 0.000000178 0.000000228 25 6 0.000001099 0.000000233 0.000000267 26 6 0.000001633 0.000000324 0.000000429 27 6 0.000001803 0.000000365 0.000000441 28 6 0.000001427 0.000000381 0.000000321 29 6 0.000000893 0.000000280 0.000000140 30 6 0.000000720 0.000000257 0.000000150 31 6 0.000001609 0.000000376 0.000000266 32 1 -0.000001673 0.000000145 -0.000000808 33 1 -0.000000078 0.000000373 -0.000000330 34 1 -0.000000510 -0.000000773 0.000000401 35 1 -0.000002013 -0.000001415 0.000000293 36 1 -0.000000474 0.000000089 -0.000000277 37 1 0.000001647 0.000000206 0.000000522 38 1 0.000001932 0.000000348 0.000000524 39 1 0.000002214 0.000000432 0.000000570 40 1 0.000000611 0.000000255 0.000000037 41 1 0.000000323 0.000000177 -0.000000010 42 1 -0.000000793 0.000000515 -0.000000737 43 1 -0.000000152 0.000000697 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002214 RMS 0.000000774 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 0.000000018 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= -1.14D-11 DEPred=-2.01D-12 R= 5.67D+00 Trust test= 5.67D+00 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-4.15299011D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 -0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09584 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 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-3.07374 0.00000 0.00000 0.00002 0.00002 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.276867D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197578 5.351219 7.723074 2 9 0 -0.351438 7.412394 1.488944 3 9 0 2.969389 10.153667 4.811160 4 8 0 2.744496 5.923782 5.048024 5 1 0 1.798209 5.735786 4.992919 6 7 0 5.145897 6.096525 1.610933 7 7 0 4.904099 8.155167 2.515777 8 7 0 4.750340 7.200303 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116454 9.160988 15.935333 11 6 0 5.139600 7.442890 1.429937 12 6 0 4.892683 5.982991 2.900741 13 6 0 4.428727 7.546254 4.818433 14 6 0 2.933028 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132474 16 6 0 1.200375 7.391785 3.247519 17 6 0 0.433764 8.101281 2.335448 18 6 0 0.406893 9.497976 2.325287 19 6 0 1.252957 10.178781 3.177278 20 6 0 2.057620 9.486814 4.038905 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061424 6.429076 12.131481 27 6 0 0.705804 6.899093 13.385341 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753408 9.173304 12.535712 30 6 0 1.108297 8.692876 11.286396 31 6 0 0.182261 8.764376 14.884823 32 1 0 5.319726 7.913512 0.472842 33 1 0 4.804467 5.067712 3.467806 34 1 0 1.182467 6.309115 3.206031 35 1 0 -0.322583 9.997910 1.688759 36 1 0 2.599806 8.915536 6.602659 37 1 0 1.593518 4.616948 9.948376 38 1 0 1.182692 5.360139 11.993181 39 1 0 0.549798 6.207025 14.205493 40 1 0 0.632146 10.238553 12.699465 41 1 0 1.267581 9.378796 10.462036 42 1 0 4.684204 8.594212 4.960704 43 1 0 5.018555 6.927906 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653944 5.607053 4.196446 4.772313 7 N 6.504100 5.406179 3.606368 4.006899 4.651472 8 N 5.303316 5.472745 3.704693 2.860170 3.635294 9 N 2.600210 7.603632 4.751535 4.200939 4.248524 10 N 9.343997 14.553726 11.586849 11.713157 11.624731 11 C 7.254939 5.491440 4.846731 4.597256 5.174353 12 C 5.560361 5.615796 4.974264 3.037933 3.743539 13 C 4.270028 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176009 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392823 2.688776 22 C 1.770326 6.631973 4.189152 2.863390 2.976874 23 C 1.686710 8.355103 6.609419 4.428839 4.357956 24 C 2.559289 8.494383 6.074201 4.894456 4.864183 25 C 3.990160 9.714689 7.077528 6.353435 6.299854 26 C 4.678320 10.780849 8.432083 7.298179 7.209895 27 C 6.056614 11.954309 9.446304 8.638191 8.542797 28 C 6.761471 12.167616 9.300132 9.129927 9.053251 29 C 6.313117 11.240666 8.095702 8.401743 8.354751 30 C 5.005045 9.988019 6.893929 7.018712 6.987719 31 C 8.185463 13.474505 10.544047 10.554461 10.470598 32 H 8.299338 5.783225 5.418798 5.614546 6.129818 33 H 4.998355 5.999732 5.571271 2.733757 3.436550 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119176 7.677192 5.200578 5.084314 38 H 4.389065 10.812230 8.817689 7.140878 7.037304 39 H 6.743096 12.805302 10.473008 9.421049 9.308712 40 H 7.148502 11.603033 8.227714 9.034590 9.001415 41 H 4.958647 9.327611 5.952224 6.590138 6.592748 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922621 6.719988 3.883142 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935826 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878072 17 C 5.171863 4.474295 4.550283 6.586846 13.652200 18 C 5.876931 4.697263 5.042642 6.827033 13.624273 19 C 5.854334 4.226515 4.602381 6.121901 12.871642 20 C 5.189081 3.492227 3.579963 5.031801 12.097841 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841305 4.853708 1.340050 8.896628 23 C 8.464713 7.974432 6.819444 2.304578 7.768995 24 C 8.872235 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331481 8.370361 2.436388 5.385378 26 C 11.290502 10.497967 9.456709 3.715767 4.829081 27 C 12.609330 11.719677 10.723705 4.856651 3.506385 28 C 13.016547 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893298 10.112867 4.213149 3.509165 30 C 10.800825 9.571886 8.762048 2.828604 4.830296 31 C 14.420515 13.253686 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588494 14.014621 34 H 4.277652 4.211283 3.686123 5.762603 13.109367 35 H 6.717971 5.603380 6.057388 7.740387 14.272624 36 H 6.272697 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872568 7.665644 3.341613 7.708175 38 H 11.137340 10.558516 9.431906 4.075382 5.628036 39 H 13.407433 12.625556 11.581721 5.820453 3.487425 40 H 12.668302 11.238220 10.563718 4.851493 3.491760 41 H 10.205716 8.824090 8.119709 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992082 43 H 3.978746 3.228537 2.077084 4.578322 11.842975 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769658 2.560710 1.565043 0.000000 16 C 4.338630 3.967127 3.593590 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837540 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064019 5.561361 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689054 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497060 10.004204 8.128191 7.292209 8.227064 27 C 12.762678 11.326784 9.363273 8.551487 9.422400 28 C 13.026411 11.765655 9.620934 8.834877 9.575753 29 C 12.065291 10.961038 8.701244 7.931405 8.566804 30 C 10.722110 9.590843 7.360336 6.558349 7.236955 31 C 14.399844 13.173550 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483175 3.737012 3.829955 2.795546 2.180507 35 H 6.035774 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552523 5.674573 6.790133 38 H 11.470706 9.839942 8.172690 7.338901 8.365203 39 H 13.631158 12.112319 10.244829 9.439310 10.353810 40 H 12.455325 11.501173 9.152768 8.425727 8.940021 41 H 10.015941 9.046880 6.723191 5.946542 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670940 4.970330 4.256547 2.987649 22 C 4.474623 5.641424 6.060495 5.462005 4.277783 23 C 6.407857 7.592263 8.189995 7.757748 6.643656 24 C 6.517468 7.594286 7.959662 7.360601 6.286519 25 C 7.820772 8.806682 9.051015 8.393181 7.398454 26 C 8.937052 9.957534 10.296019 9.709518 8.708154 27 C 10.161829 11.118425 11.365225 10.735934 9.791811 28 C 10.402955 11.258902 11.334119 10.610905 9.747323 29 C 9.468058 10.261422 10.221461 9.425541 8.602033 30 C 8.144008 8.995801 9.024502 8.245401 7.352392 31 C 11.762118 12.569398 12.582948 11.841181 11.030541 32 H 4.994005 5.232321 5.484341 5.383681 5.082659 33 H 4.294103 5.439468 6.345963 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263317 8.452353 9.129293 8.769136 7.671560 38 H 8.978559 10.067103 10.544750 10.047110 9.003636 39 H 11.041019 12.020800 12.328425 11.742692 10.788422 40 H 9.887682 10.583956 10.403017 9.542590 8.809221 41 H 7.483447 8.268538 8.183011 7.328567 6.472436 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860510 10.016240 11.359708 33 H 4.653271 5.286627 6.634089 7.234620 8.680102 34 H 3.870446 4.582420 6.217930 6.558618 7.926473 35 H 6.000602 7.046100 9.119509 8.855527 9.882835 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112921 5.920509 7.114292 43 H 2.777341 3.505473 5.240657 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749543 13.964537 12.959597 11.630842 33 H 9.535353 10.886253 11.441270 10.746808 9.377305 34 H 8.927077 10.207528 10.589840 9.768859 8.424969 35 H 11.122163 12.143734 12.059165 10.931336 9.791076 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268319 5.306644 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320600 9.469720 9.576155 8.553785 7.267133 43 H 7.738693 8.987934 9.342324 8.528648 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975930 5.211653 3.837772 0.000000 35 H 13.263204 6.136679 7.332019 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818789 37 H 6.600100 10.702229 7.246459 6.963591 10.042284 38 H 4.577257 12.504119 9.267405 8.838244 11.399820 39 H 2.671444 14.637281 11.605954 11.018114 13.107268 40 H 2.674208 13.299230 11.374067 10.289247 11.054640 41 H 4.595268 10.878921 8.945069 7.879072 8.937690 42 H 10.898834 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495620 10.404715 8.888839 43 H 3.319246 6.071370 7.702999 9.812194 9.057408 41 42 43 41 H 0.000000 42 H 6.523307 0.000000 43 H 6.685865 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277555512 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000022 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2877. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3003 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2877. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3216 1003. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000849 0.000000131 0.000000274 2 9 -0.000001275 -0.000001448 0.000000636 3 9 -0.000001288 -0.000000020 -0.000000517 4 8 0.000000077 -0.000000003 0.000000058 5 1 0.000000058 -0.000000366 0.000000320 6 7 -0.000000894 0.000000239 -0.000000566 7 7 -0.000001249 0.000000282 -0.000000735 8 7 -0.000000732 0.000000338 -0.000000627 9 7 0.000000391 0.000000168 0.000000036 10 7 0.000001734 0.000000440 0.000000342 11 6 -0.000001270 0.000000200 -0.000000686 12 6 -0.000000448 0.000000343 -0.000000435 13 6 -0.000000537 0.000000433 -0.000000550 14 6 -0.000000354 0.000000004 -0.000000163 15 6 -0.000000839 -0.000000447 -0.000000020 16 6 -0.000000823 -0.000000745 0.000000271 17 6 -0.000001249 -0.000001064 0.000000376 18 6 -0.000001690 -0.000001117 0.000000201 19 6 -0.000001757 -0.000000772 -0.000000154 20 6 -0.000001259 -0.000000387 -0.000000188 21 6 -0.000000168 0.000000068 -0.000000168 22 6 0.000000332 0.000000064 0.000000099 23 6 0.000001265 0.000000173 0.000000345 24 6 0.000000906 0.000000198 0.000000236 25 6 0.000001103 0.000000273 0.000000243 26 6 0.000001630 0.000000327 0.000000404 27 6 0.000001790 0.000000386 0.000000451 28 6 0.000001430 0.000000333 0.000000300 29 6 0.000000899 0.000000284 0.000000157 30 6 0.000000753 0.000000207 0.000000095 31 6 0.000001592 0.000000424 0.000000384 32 1 -0.000001678 0.000000146 -0.000000819 33 1 -0.000000077 0.000000361 -0.000000325 34 1 -0.000000526 -0.000000761 0.000000403 35 1 -0.000002010 -0.000001420 0.000000317 36 1 -0.000000483 0.000000105 -0.000000270 37 1 0.000001646 0.000000204 0.000000514 38 1 0.000001917 0.000000336 0.000000520 39 1 0.000002204 0.000000431 0.000000571 40 1 0.000000614 0.000000272 0.000000044 41 1 0.000000328 0.000000178 -0.000000008 42 1 -0.000000773 0.000000524 -0.000000752 43 1 -0.000000137 0.000000679 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 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 0.000000012 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= -2.27D-12 DEPred=-2.28D-12 R= 9.99D-01 Trust test= 9.99D-01 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.03513111D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 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2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 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0.05688 D81 0.06756 -0.00000 0.00000 -0.00002 -0.00002 0.06754 D82 -3.07372 -0.00000 0.00000 -0.00002 -0.00002 -3.07374 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.024920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197586 5.351219 7.723074 2 9 0 -0.351445 7.412388 1.488955 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744504 5.923782 5.048024 5 1 0 1.798218 5.735784 4.992920 6 7 0 5.145897 6.096526 1.610931 7 7 0 4.904096 8.155169 2.515772 8 7 0 4.750342 7.200306 3.458159 9 7 0 1.890981 7.721232 8.747829 10 7 0 -0.116462 9.160990 15.935329 11 6 0 5.139596 7.442891 1.429932 12 6 0 4.892687 5.982993 2.900739 13 6 0 4.428731 7.546258 4.818429 14 6 0 2.933033 7.315287 5.139482 15 6 0 2.023391 8.094936 4.132477 16 6 0 1.200374 7.391782 3.247524 17 6 0 0.433759 8.101276 2.335457 18 6 0 0.406884 9.497970 2.325295 19 6 0 1.252950 10.178778 3.177283 20 6 0 2.057617 9.486813 4.038908 21 6 0 2.582352 7.838042 6.474528 22 6 0 2.215818 7.116936 7.596726 23 6 0 1.756138 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061405 6.429075 12.131476 27 6 0 0.705782 6.899093 13.385334 28 6 0 0.549584 8.275699 13.592401 29 6 0 0.753424 9.173306 12.535713 30 6 0 1.108315 8.692877 11.286399 31 6 0 0.182255 8.764377 14.884820 32 1 0 5.319718 7.913513 0.472836 33 1 0 4.804475 5.067715 3.467806 34 1 0 1.182468 6.309112 3.206037 35 1 0 -0.322596 9.997903 1.688771 36 1 0 2.599811 8.915537 6.602660 37 1 0 1.593525 4.616947 9.948375 38 1 0 1.182657 5.360137 11.993173 39 1 0 0.549761 6.207024 14.205483 40 1 0 0.632175 10.238556 12.699469 41 1 0 1.267614 9.378798 10.462041 42 1 0 4.684206 8.594217 4.960699 43 1 0 5.018562 6.927912 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043452 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653949 5.607054 4.196444 4.772310 7 N 6.504102 5.406180 3.606369 4.006898 4.651469 8 N 5.303318 5.472748 3.704693 2.860169 3.635292 9 N 2.600210 7.603625 4.751535 4.200939 4.248524 10 N 9.343998 14.553713 11.586848 11.713157 11.624730 11 C 7.254940 5.491443 4.846732 4.597254 5.174350 12 C 5.560362 5.615801 4.974265 3.037932 3.743538 13 C 4.270031 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633507 2.789473 2.479143 17 C 6.300819 1.344499 4.095220 4.176008 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631968 4.189152 2.863390 2.976873 23 C 1.686710 8.355094 6.609419 4.428840 4.357954 24 C 2.559289 8.494374 6.074201 4.894456 4.864182 25 C 3.990160 9.714678 7.077527 6.353436 6.299853 26 C 4.678321 10.780830 8.432083 7.298180 7.209891 27 C 6.056614 11.954290 9.446304 8.638192 8.542794 28 C 6.761471 12.167604 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095700 8.401743 8.354752 30 C 5.005045 9.988016 6.893927 7.018712 6.987721 31 C 8.185463 13.474491 10.544045 10.554461 10.470597 32 H 8.299338 5.783227 5.418800 5.614544 6.129814 33 H 4.998356 5.999738 5.571271 2.733757 3.436550 34 H 4.727753 2.553131 4.533223 2.445680 1.975045 35 H 8.022207 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119166 7.677192 5.200578 5.084313 38 H 4.389066 10.812206 8.817691 7.140879 7.037298 39 H 6.743096 12.805279 10.473009 9.421049 9.308707 40 H 7.148502 11.603033 8.227710 9.034590 9.001418 41 H 4.958647 9.327615 5.952221 6.590138 6.592752 42 H 4.932650 6.229567 2.322682 3.301710 4.062094 43 H 3.922625 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565081 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777676 11.369096 15 C 4.483512 3.303910 2.948105 4.632350 12.042539 16 C 4.463550 3.851724 3.561362 5.553272 12.878064 17 C 5.171867 4.474297 4.550285 6.586839 13.652189 18 C 5.876937 4.697266 5.042645 6.827026 13.624260 19 C 5.854339 4.226518 4.602384 6.121895 12.871632 20 C 5.189084 3.492229 3.579965 5.031797 12.097835 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841306 4.853709 1.340050 8.896628 23 C 8.464714 7.974434 6.819447 2.304577 7.768996 24 C 8.872236 8.023580 7.007090 1.339337 6.856053 25 C 10.294593 9.331484 8.370364 2.436388 5.385378 26 C 11.290506 10.497973 9.456715 3.715767 4.829081 27 C 12.609334 11.719682 10.723711 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893297 10.112866 4.213148 3.509165 30 C 10.800824 9.571885 8.762046 2.828603 4.830296 31 C 14.420517 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014623 34 H 4.277654 4.211283 3.686124 5.762598 13.109359 35 H 6.717978 5.603384 6.057391 7.740379 14.272608 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872570 7.665647 3.341613 7.708177 38 H 11.137347 10.558525 9.431916 4.075383 5.628036 39 H 13.407439 12.625563 11.581729 5.820453 3.487425 40 H 12.668299 11.238217 10.563715 4.851492 3.491760 41 H 10.205712 8.824085 8.119704 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992086 43 H 3.978746 3.228538 2.077084 4.578326 11.842980 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968773 4.736349 3.837539 2.399219 18 C 5.236754 5.727882 5.118608 4.366369 2.801340 19 C 5.064024 5.561365 4.439494 3.856486 2.418341 20 C 4.525811 4.648634 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577741 2.567447 3.604793 23 C 8.823938 7.182669 5.640567 4.728964 5.828510 24 C 9.024814 7.610192 5.689058 4.789557 5.745715 25 C 10.388016 9.035297 7.007983 6.158270 7.019673 26 C 11.497065 10.004210 8.128199 7.292210 8.227058 27 C 12.762682 11.326789 9.363281 8.551487 9.422393 28 C 13.026413 11.765657 9.620938 8.834877 9.575748 29 C 12.065290 10.961037 8.701243 7.931404 8.566801 30 C 10.722109 9.590841 7.360334 6.558348 7.236953 31 C 14.399846 13.173552 10.993115 10.229284 10.929355 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483176 3.737016 3.829956 2.795546 2.180507 35 H 6.035779 6.692350 6.195194 5.450042 3.885440 36 H 5.947798 5.249886 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552526 5.674573 6.790130 38 H 11.470714 9.839950 8.172702 7.338903 8.365195 39 H 13.631164 12.112326 10.244839 9.439311 10.353803 40 H 12.455322 11.501169 9.152764 8.425726 8.940019 41 H 10.015936 9.046875 6.723185 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474619 5.641419 6.060491 5.462002 4.277781 23 C 6.407851 7.592255 8.189987 7.757743 6.643653 24 C 6.517462 7.594278 7.959654 7.360595 6.286516 25 C 7.820765 8.806673 9.051005 8.393174 7.398449 26 C 8.937041 9.957519 10.296003 9.709507 8.708148 27 C 10.161818 11.118410 11.365208 10.735922 9.791804 28 C 10.402947 11.258892 11.334107 10.610896 9.747317 29 C 9.468054 10.261417 10.221455 9.425535 8.602030 30 C 8.144005 8.995798 9.024497 8.245397 7.352389 31 C 11.762110 12.569386 12.582936 11.841171 11.030535 32 H 4.994006 5.232324 5.484346 5.383685 5.082661 33 H 4.294107 5.439473 6.345967 6.230626 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891403 2.682006 37 H 7.263311 8.452345 9.129286 8.769130 7.671557 38 H 8.978544 10.067084 10.544730 10.047097 9.003629 39 H 11.041005 12.020781 12.328406 11.742678 10.788415 40 H 9.887681 10.583954 10.403014 9.542587 8.809218 41 H 7.483449 8.268540 8.183013 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016241 11.359710 33 H 4.653271 5.286628 6.634090 7.234622 8.680103 34 H 3.870444 4.582416 6.217925 6.558612 7.926467 35 H 6.000600 7.046095 9.119500 8.855517 9.882822 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158388 6.875999 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112926 5.920514 7.114296 43 H 2.777341 3.505476 5.240662 5.412080 6.726023 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500426 13.749547 13.964539 12.959596 11.630841 33 H 9.535358 10.886258 11.441272 10.746806 9.377303 34 H 8.927066 10.207517 10.589833 9.768856 8.424968 35 H 11.122143 12.143714 12.059150 10.931329 9.791070 36 H 6.254358 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320610 9.469729 9.576160 8.553785 7.267132 43 H 7.738706 8.987945 9.342329 8.528647 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975923 5.211653 3.837776 0.000000 35 H 13.263189 6.136685 7.332025 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702229 7.246460 6.963585 10.042274 38 H 4.577257 12.504126 9.267414 8.838230 11.399796 39 H 2.671444 14.637287 11.605961 11.018101 13.107244 40 H 2.674208 13.299227 11.374063 10.289247 11.054636 41 H 4.595268 10.878917 8.945064 7.879075 8.937692 42 H 10.898839 4.583465 3.831372 4.534613 6.143608 43 H 10.716426 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109037 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495634 10.404727 8.888834 43 H 3.319245 6.071376 7.703017 9.812209 9.057403 41 42 43 41 H 0.000000 42 H 6.523300 0.000000 43 H 6.685857 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278393260 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 3167 3045. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2834 2589. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000900 0.000000105 0.000000277 2 9 -0.000001276 -0.000001450 0.000000638 3 9 -0.000001291 -0.000000017 -0.000000518 4 8 0.000000031 -0.000000090 0.000000077 5 1 0.000000119 -0.000000345 0.000000326 6 7 -0.000000809 0.000000235 -0.000000535 7 7 -0.000001248 0.000000270 -0.000000742 8 7 -0.000000726 0.000000361 -0.000000558 9 7 0.000000426 0.000000137 0.000000062 10 7 0.000001734 0.000000452 0.000000375 11 6 -0.000001317 0.000000219 -0.000000730 12 6 -0.000000527 0.000000315 -0.000000480 13 6 -0.000000471 0.000000417 -0.000000546 14 6 -0.000000351 0.000000006 -0.000000154 15 6 -0.000000831 -0.000000358 -0.000000036 16 6 -0.000000847 -0.000000762 0.000000252 17 6 -0.000001291 -0.000001128 0.000000353 18 6 -0.000001713 -0.000001109 0.000000179 19 6 -0.000001661 -0.000000731 -0.000000068 20 6 -0.000001301 -0.000000402 -0.000000235 21 6 -0.000000193 0.000000079 -0.000000100 22 6 0.000000297 0.000000126 0.000000002 23 6 0.000001208 0.000000188 0.000000375 24 6 0.000000923 0.000000196 0.000000210 25 6 0.000001100 0.000000237 0.000000263 26 6 0.000001634 0.000000321 0.000000430 27 6 0.000001800 0.000000378 0.000000443 28 6 0.000001427 0.000000367 0.000000318 29 6 0.000000893 0.000000274 0.000000147 30 6 0.000000724 0.000000255 0.000000139 31 6 0.000001605 0.000000386 0.000000288 32 1 -0.000001674 0.000000146 -0.000000812 33 1 -0.000000078 0.000000373 -0.000000332 34 1 -0.000000515 -0.000000767 0.000000401 35 1 -0.000002013 -0.000001411 0.000000295 36 1 -0.000000474 0.000000083 -0.000000277 37 1 0.000001649 0.000000215 0.000000516 38 1 0.000001928 0.000000349 0.000000522 39 1 0.000002212 0.000000431 0.000000566 40 1 0.000000614 0.000000259 0.000000036 41 1 0.000000325 0.000000175 -0.000000006 42 1 -0.000000791 0.000000516 -0.000000739 43 1 -0.000000151 0.000000698 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000773 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 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= 2.73D-12 DEPred=-1.02D-12 R=-2.66D+00 Trust test=-2.66D+00 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.43217628D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 -0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 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0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 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0.06756 D82 -3.07374 0.00000 0.00000 0.00001 0.00001 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.545285D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197579 5.351219 7.723074 2 9 0 -0.351438 7.412394 1.488945 3 9 0 2.969389 10.153668 4.811160 4 8 0 2.744496 5.923782 5.048024 5 1 0 1.798210 5.735786 4.992919 6 7 0 5.145897 6.096524 1.610933 7 7 0 4.904099 8.155167 2.515776 8 7 0 4.750340 7.200303 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116454 9.160988 15.935333 11 6 0 5.139599 7.442889 1.429937 12 6 0 4.892683 5.982991 2.900741 13 6 0 4.428727 7.546255 4.818432 14 6 0 2.933028 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132475 16 6 0 1.200375 7.391785 3.247519 17 6 0 0.433764 8.101281 2.335449 18 6 0 0.406892 9.497975 2.325288 19 6 0 1.252957 10.178781 3.177278 20 6 0 2.057619 9.486814 4.038906 21 6 0 2.582347 7.838042 6.474528 22 6 0 2.215813 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061423 6.429076 12.131481 27 6 0 0.705802 6.899093 13.385340 28 6 0 0.549587 8.275698 13.592404 29 6 0 0.753409 9.173304 12.535712 30 6 0 1.108299 8.692876 11.286396 31 6 0 0.182261 8.764376 14.884823 32 1 0 5.319725 7.913512 0.472842 33 1 0 4.804467 5.067712 3.467806 34 1 0 1.182467 6.309115 3.206032 35 1 0 -0.322585 9.997910 1.688760 36 1 0 2.599807 8.915537 6.602659 37 1 0 1.593519 4.616948 9.948375 38 1 0 1.182689 5.360139 11.993181 39 1 0 0.549795 6.207025 14.205492 40 1 0 0.632147 10.238553 12.699465 41 1 0 1.267583 9.378796 10.462036 42 1 0 4.684204 8.594212 4.960704 43 1 0 5.018555 6.927907 5.499764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653945 5.607053 4.196446 4.772312 7 N 6.504100 5.406179 3.606368 4.006899 4.651471 8 N 5.303316 5.472745 3.704693 2.860170 3.635293 9 N 2.600210 7.603632 4.751535 4.200939 4.248524 10 N 9.343997 14.553725 11.586849 11.713157 11.624731 11 C 7.254939 5.491440 4.846731 4.597256 5.174353 12 C 5.560361 5.615797 4.974265 3.037933 3.743539 13 C 4.270029 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176008 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697904 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770325 6.631972 4.189152 2.863390 2.976874 23 C 1.686710 8.355102 6.609419 4.428839 4.357955 24 C 2.559289 8.494383 6.074201 4.894456 4.864183 25 C 3.990160 9.714688 7.077528 6.353435 6.299854 26 C 4.678320 10.780847 8.432083 7.298179 7.209894 27 C 6.056614 11.954307 9.446303 8.638191 8.542797 28 C 6.761471 12.167615 9.300132 9.129927 9.053251 29 C 6.313117 11.240665 8.095702 8.401743 8.354751 30 C 5.005045 9.988019 6.893929 7.018712 6.987719 31 C 8.185463 13.474504 10.544046 10.554461 10.470598 32 H 8.299338 5.783224 5.418799 5.614546 6.129817 33 H 4.998354 5.999733 5.571271 2.733757 3.436550 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119175 7.677192 5.200578 5.084314 38 H 4.389065 10.812228 8.817689 7.140878 7.037304 39 H 6.743096 12.805300 10.473008 9.421049 9.308712 40 H 7.148502 11.603033 8.227713 9.034590 9.001415 41 H 4.958647 9.327611 5.952224 6.590138 6.592748 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922621 6.719988 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878072 17 C 5.171863 4.474295 4.550283 6.586845 13.652199 18 C 5.876932 4.697264 5.042642 6.827032 13.624272 19 C 5.854335 4.226516 4.602382 6.121900 12.871641 20 C 5.189082 3.492227 3.579964 5.031800 12.097840 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853708 1.340050 8.896628 23 C 8.464713 7.974432 6.819444 2.304578 7.768995 24 C 8.872235 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331482 8.370361 2.436388 5.385378 26 C 11.290502 10.497968 9.456709 3.715767 4.829081 27 C 12.609330 11.719677 10.723706 4.856651 3.506385 28 C 13.016547 11.902436 11.022960 5.057337 2.591653 29 C 12.170099 10.893298 10.112867 4.213149 3.509165 30 C 10.800825 9.571886 8.762048 2.828604 4.830296 31 C 14.420515 13.253687 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588493 14.014621 34 H 4.277652 4.211283 3.686123 5.762602 13.109366 35 H 6.717972 5.603381 6.057388 7.740386 14.272623 36 H 6.272698 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872568 7.665644 3.341613 7.708175 38 H 11.137340 10.558516 9.431907 4.075382 5.628036 39 H 13.407433 12.625556 11.581721 5.820453 3.487425 40 H 12.668302 11.238220 10.563718 4.851493 3.491760 41 H 10.205716 8.824089 8.119709 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992082 43 H 3.978746 3.228537 2.077084 4.578323 11.842975 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769659 2.560710 1.565043 0.000000 16 C 4.338630 3.967127 3.593590 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837539 2.399219 18 C 5.236750 5.727878 5.118607 4.366369 2.801340 19 C 5.064020 5.561361 4.439493 3.856486 2.418341 20 C 4.525809 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689055 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497060 10.004205 8.128192 7.292210 8.227064 27 C 12.762678 11.326784 9.363274 8.551487 9.422399 28 C 13.026411 11.765655 9.620935 8.834877 9.575752 29 C 12.065291 10.961038 8.701244 7.931404 8.566804 30 C 10.722110 9.590843 7.360336 6.558349 7.236955 31 C 14.399844 13.173550 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483175 3.737012 3.829955 2.795546 2.180507 35 H 6.035774 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552523 5.674572 6.790133 38 H 11.470707 9.839942 8.172691 7.338901 8.365202 39 H 13.631158 12.112319 10.244830 9.439310 10.353810 40 H 12.455325 11.501173 9.152768 8.425727 8.940021 41 H 10.015940 9.046879 6.723191 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670939 4.970329 4.256547 2.987648 22 C 4.474623 5.641423 6.060495 5.462005 4.277783 23 C 6.407857 7.592262 8.189994 7.757748 6.643656 24 C 6.517467 7.594286 7.959662 7.360600 6.286519 25 C 7.820771 8.806681 9.051014 8.393180 7.398453 26 C 8.937052 9.957533 10.296018 9.709517 8.708154 27 C 10.161829 11.118424 11.365223 10.735933 9.791810 28 C 10.402954 11.258901 11.334118 10.610904 9.747322 29 C 9.468057 10.261421 10.221460 9.425540 8.602033 30 C 8.144008 8.995801 9.024501 8.245401 7.352392 31 C 11.762117 12.569397 12.582947 11.841180 11.030540 32 H 4.994005 5.232321 5.484342 5.383682 5.082660 33 H 4.294104 5.439469 6.345963 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263316 8.452352 9.129293 8.769135 7.671559 38 H 8.978558 10.067101 10.544748 10.047108 9.003635 39 H 11.041018 12.020798 12.328424 11.742691 10.788421 40 H 9.887682 10.583955 10.403017 9.542590 8.809221 41 H 7.483447 8.268538 8.183011 7.328566 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811436 9.860510 10.016240 11.359709 33 H 4.653271 5.286627 6.634088 7.234620 8.680101 34 H 3.870445 4.582419 6.217930 6.558617 7.926473 35 H 6.000602 7.046100 9.119509 8.855526 9.882833 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914540 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112922 5.920510 7.114292 43 H 2.777341 3.505473 5.240657 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749544 13.964537 12.959597 11.630842 33 H 9.535353 10.886253 11.441270 10.746808 9.377304 34 H 8.927076 10.207527 10.589840 9.768859 8.424969 35 H 11.122161 12.143732 12.059164 10.931336 9.791076 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268320 5.306645 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320601 9.469721 9.576156 8.553786 7.267133 43 H 7.738694 8.987935 9.342324 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975929 5.211653 3.837772 0.000000 35 H 13.263203 6.136679 7.332020 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818789 37 H 6.600100 10.702228 7.246458 6.963590 10.042283 38 H 4.577257 12.504119 9.267406 8.838243 11.399818 39 H 2.671444 14.637282 11.605954 11.018113 13.107266 40 H 2.674208 13.299230 11.374066 10.289247 11.054639 41 H 4.595268 10.878921 8.945069 7.879073 8.937690 42 H 10.898835 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495621 10.404716 8.888839 43 H 3.319246 6.071371 7.703001 9.812195 9.057408 41 42 43 41 H 0.000000 42 H 6.523307 0.000000 43 H 6.685865 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168472 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277652671 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000014 0.000008 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2653 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3340 2671. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 4 cycles NFock= 4 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 0.000000855 0.000000135 0.000000293 2 9 -0.000001274 -0.000001449 0.000000637 3 9 -0.000001265 0.000000005 -0.000000498 4 8 0.000000067 -0.000000019 0.000000063 5 1 0.000000066 -0.000000368 0.000000319 6 7 -0.000000876 0.000000232 -0.000000551 7 7 -0.000001252 0.000000275 -0.000000728 8 7 -0.000000725 0.000000335 -0.000000624 9 7 0.000000400 0.000000157 0.000000021 10 7 0.000001733 0.000000444 0.000000351 11 6 -0.000001281 0.000000213 -0.000000699 12 6 -0.000000468 0.000000344 -0.000000436 13 6 -0.000000528 0.000000423 -0.000000552 14 6 -0.000000351 0.000000041 -0.000000153 15 6 -0.000000838 -0.000000484 -0.000000022 16 6 -0.000000823 -0.000000726 0.000000272 17 6 -0.000001251 -0.000001075 0.000000381 18 6 -0.000001716 -0.000001169 0.000000178 19 6 -0.000001758 -0.000000659 -0.000000159 20 6 -0.000001265 -0.000000457 -0.000000190 21 6 -0.000000176 0.000000056 -0.000000158 22 6 0.000000325 0.000000076 0.000000090 23 6 0.000001260 0.000000166 0.000000327 24 6 0.000000915 0.000000203 0.000000223 25 6 0.000001102 0.000000271 0.000000247 26 6 0.000001623 0.000000318 0.000000432 27 6 0.000001784 0.000000429 0.000000459 28 6 0.000001422 0.000000344 0.000000332 29 6 0.000000894 0.000000256 0.000000189 30 6 0.000000747 0.000000232 0.000000108 31 6 0.000001614 0.000000391 0.000000298 32 1 -0.000001677 0.000000147 -0.000000821 33 1 -0.000000076 0.000000364 -0.000000329 34 1 -0.000000524 -0.000000758 0.000000403 35 1 -0.000002006 -0.000001413 0.000000318 36 1 -0.000000481 0.000000097 -0.000000272 37 1 0.000001646 0.000000209 0.000000515 38 1 0.000001916 0.000000335 0.000000516 39 1 0.000002204 0.000000432 0.000000558 40 1 0.000000620 0.000000265 0.000000037 41 1 0.000000333 0.000000176 -0.000000009 42 1 -0.000000775 0.000000522 -0.000000749 43 1 -0.000000139 0.000000684 -0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 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 0.000000016 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 Trust test= 0.00D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.49521476D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 -0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 -0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 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0.05687 D81 0.06756 -0.00000 0.00000 -0.00003 -0.00003 0.06753 D82 -3.07372 -0.00000 0.00000 -0.00002 -0.00002 -3.07375 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.206506D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197589 5.351219 7.723075 2 9 0 -0.351448 7.412383 1.488960 3 9 0 2.969386 10.153668 4.811158 4 8 0 2.744508 5.923782 5.048025 5 1 0 1.798222 5.735783 4.992920 6 7 0 5.145898 6.096528 1.610929 7 7 0 4.904094 8.155172 2.515769 8 7 0 4.750343 7.200308 3.458158 9 7 0 1.890982 7.721232 8.747829 10 7 0 -0.116465 9.160991 15.935327 11 6 0 5.139594 7.442893 1.429930 12 6 0 4.892690 5.982996 2.900738 13 6 0 4.428733 7.546261 4.818428 14 6 0 2.933035 7.315287 5.139483 15 6 0 2.023391 8.094935 4.132478 16 6 0 1.200374 7.391780 3.247527 17 6 0 0.433756 8.101273 2.335461 18 6 0 0.406880 9.497967 2.325299 19 6 0 1.252945 10.178776 3.177286 20 6 0 2.057615 9.486811 4.038909 21 6 0 2.582355 7.838042 6.474529 22 6 0 2.215821 7.116935 7.596726 23 6 0 1.756140 5.499255 9.344247 24 6 0 1.640008 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067665 26 6 0 1.061394 6.429075 12.131472 27 6 0 0.705770 6.899093 13.385331 28 6 0 0.549582 8.275700 13.592400 29 6 0 0.753434 9.173307 12.535715 30 6 0 1.108325 8.692878 11.286400 31 6 0 0.182253 8.764378 14.884818 32 1 0 5.319715 7.913515 0.472834 33 1 0 4.804480 5.067717 3.467805 34 1 0 1.182469 6.309109 3.206040 35 1 0 -0.322603 9.997898 1.688776 36 1 0 2.599814 8.915536 6.602660 37 1 0 1.593528 4.616947 9.948375 38 1 0 1.182636 5.360136 11.993168 39 1 0 0.549740 6.207023 14.205477 40 1 0 0.632193 10.238558 12.699473 41 1 0 1.267633 9.378800 10.462045 42 1 0 4.684207 8.594219 4.960697 43 1 0 5.018565 6.927915 5.499759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043449 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439573 4.574098 0.966353 0.000000 6 N 6.826883 5.653951 5.607054 4.196444 4.772309 7 N 6.504102 5.406181 3.606368 4.006898 4.651468 8 N 5.303319 5.472749 3.704693 2.860169 3.635291 9 N 2.600210 7.603622 4.751535 4.200939 4.248524 10 N 9.343998 14.553706 11.586846 11.713157 11.624730 11 C 7.254941 5.491444 4.846732 4.597254 5.174349 12 C 5.560364 5.615803 4.974265 3.037932 3.743537 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522245 3.618553 2.365142 2.464171 2.521242 16 C 5.018850 2.345450 3.633507 2.789473 2.479142 17 C 6.300816 1.344499 4.095220 4.176008 3.810433 18 C 7.038333 2.371536 3.629859 5.064834 4.817268 19 C 6.697899 3.616276 2.369882 4.881537 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800369 2.877276 2.392822 2.688777 22 C 1.770325 6.631965 4.189152 2.863390 2.976874 23 C 1.686710 8.355090 6.609419 4.428840 4.357954 24 C 2.559289 8.494370 6.074201 4.894456 4.864182 25 C 3.990160 9.714673 7.077527 6.353436 6.299853 26 C 4.678321 10.780820 8.432083 7.298180 7.209889 27 C 6.056615 11.954280 9.446303 8.638192 8.542792 28 C 6.761471 12.167598 9.300130 9.129927 9.053250 29 C 6.313117 11.240659 8.095698 8.401744 8.354754 30 C 5.005045 9.988015 6.893926 7.018712 6.987723 31 C 8.185463 13.474485 10.544044 10.554461 10.470597 32 H 8.299339 5.783228 5.418800 5.614543 6.129813 33 H 4.998357 5.999740 5.571271 2.733757 3.436550 34 H 4.727751 2.553131 4.533223 2.445681 1.975044 35 H 8.022204 2.593386 4.539904 6.106566 5.794903 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119161 7.677192 5.200578 5.084312 38 H 4.389066 10.812193 8.817692 7.140879 7.037295 39 H 6.743096 12.805266 10.473009 9.421049 9.308705 40 H 7.148502 11.603035 8.227708 9.034590 9.001420 41 H 4.958648 9.327619 5.952219 6.590139 6.592756 42 H 4.932651 6.229568 2.322682 3.301710 4.062094 43 H 3.922628 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363224 13.535503 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321026 13 C 3.592228 2.428781 1.439948 4.680917 12.118235 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483513 3.303910 2.948106 4.632348 12.042537 16 C 4.463551 3.851724 3.561363 5.553270 12.878060 17 C 5.171869 4.474297 4.550286 6.586836 13.652183 18 C 5.876938 4.697267 5.042646 6.827023 13.624254 19 C 5.854340 4.226519 4.602385 6.121893 12.871627 20 C 5.189084 3.492229 3.579965 5.031796 12.097832 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853709 1.340050 8.896628 23 C 8.464715 7.974435 6.819448 2.304577 7.768996 24 C 8.872237 8.023581 7.007091 1.339337 6.856053 25 C 10.294594 9.331485 8.370365 2.436388 5.385378 26 C 11.290509 10.497976 9.456719 3.715767 4.829081 27 C 12.609337 11.719685 10.723715 4.856651 3.506385 28 C 13.016549 11.902439 11.022963 5.057337 2.591653 29 C 12.170097 10.893296 10.112866 4.213148 3.509164 30 C 10.800823 9.571884 8.762045 2.828602 4.830296 31 C 14.420518 13.253690 12.404932 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588495 14.014624 34 H 4.277656 4.211284 3.686125 5.762596 13.109356 35 H 6.717980 5.603385 6.057392 7.740375 14.272600 36 H 6.272697 4.752951 4.177879 2.555495 9.723018 37 H 9.182674 8.872571 7.665648 3.341613 7.708178 38 H 11.137351 10.558530 9.431922 4.075383 5.628036 39 H 13.407443 12.625567 11.581733 5.820453 3.487425 40 H 12.668297 11.238214 10.563712 4.851491 3.491760 41 H 10.205710 8.824082 8.119700 2.464677 5.649777 42 H 4.203875 2.493749 2.050607 4.786082 11.992088 43 H 3.978746 3.228538 2.077084 4.578328 11.842982 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338632 3.967131 3.593591 2.566605 1.398186 17 C 4.837185 4.968775 4.736349 3.837539 2.399219 18 C 5.236755 5.727883 5.118608 4.366369 2.801340 19 C 5.064025 5.561366 4.439494 3.856486 2.418342 20 C 4.525811 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523020 3.577742 2.567447 3.604791 23 C 8.823939 7.182671 5.640569 4.728964 5.828508 24 C 9.024815 7.610193 5.689059 4.789558 5.745713 25 C 10.388017 9.035298 7.007985 6.158270 7.019671 26 C 11.497067 10.004213 8.128204 7.292211 8.227055 27 C 12.762685 11.326792 9.363284 8.551487 9.422390 28 C 13.026414 11.765658 9.620939 8.834877 9.575746 29 C 12.065289 10.961036 8.701242 7.931403 8.566800 30 C 10.722108 9.590840 7.360333 6.558348 7.236953 31 C 14.399846 13.173553 10.993117 10.229283 10.929353 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483176 3.737017 3.829957 2.795546 2.180507 35 H 6.035781 6.692352 6.195195 5.450042 3.885440 36 H 5.947798 5.249886 2.898852 2.193792 2.665980 37 H 9.650102 7.900618 6.552528 5.674573 6.790128 38 H 11.470718 9.839956 8.172709 7.338904 8.365191 39 H 13.631168 12.112330 10.244844 9.439312 10.353799 40 H 12.455320 11.501167 9.152761 8.425725 8.940019 41 H 10.015934 9.046872 6.723181 5.946539 6.502530 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538723 4.670937 4.970327 4.256545 2.987647 22 C 4.474618 5.641417 6.060488 5.462000 4.277780 23 C 6.407848 7.592251 8.189983 7.757740 6.643652 24 C 6.517459 7.594275 7.959650 7.360592 6.286514 25 C 7.820762 8.806668 9.051001 8.393170 7.398447 26 C 8.937035 9.957511 10.295995 9.709501 8.708145 27 C 10.161812 11.118402 11.365200 10.735917 9.791801 28 C 10.402944 11.258887 11.334102 10.610892 9.747315 29 C 9.468053 10.261415 10.221453 9.425533 8.602028 30 C 8.144005 8.995797 9.024496 8.245396 7.352388 31 C 11.762106 12.569381 12.582930 11.841167 11.030532 32 H 4.994006 5.232325 5.484347 5.383687 5.082662 33 H 4.294109 5.439475 6.345969 6.230628 5.234484 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941723 4.854258 4.841901 3.891403 2.682006 37 H 7.263307 8.452341 9.129282 8.769128 7.671555 38 H 8.978536 10.067073 10.544720 10.047090 9.003625 39 H 11.040998 12.020770 12.328396 11.742671 10.788411 40 H 9.887682 10.583955 10.403015 9.542586 8.809218 41 H 7.483451 8.268543 8.183015 7.328567 6.472435 42 H 4.064223 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470384 5.546247 4.968858 3.756113 2.421038 30 C 5.104666 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860512 10.016242 11.359710 33 H 4.653271 5.286628 6.634092 7.234623 8.680105 34 H 3.870444 4.582415 6.217922 6.558610 7.926464 35 H 6.000599 7.046092 9.119496 8.855512 9.882817 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209236 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652971 3.404579 40 H 6.950938 6.187926 5.914541 4.624443 3.405366 41 H 4.472440 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901787 6.112928 5.920516 7.114298 43 H 2.777342 3.505477 5.240665 5.412083 6.726026 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500429 13.749550 13.964539 12.959595 11.630840 33 H 9.535362 10.886261 11.441273 10.746806 9.377302 34 H 8.927060 10.207511 10.589830 9.768856 8.424968 35 H 11.122134 12.143703 12.059143 10.931326 9.791069 36 H 6.254358 7.325167 7.312271 6.219060 4.920522 37 H 2.886674 4.220067 5.268322 5.306647 4.317285 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320615 9.469734 9.576161 8.553783 7.267130 43 H 7.738712 8.987951 9.342332 8.528646 7.203491 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859957 4.163398 0.000000 34 H 11.975919 5.211654 3.837778 0.000000 35 H 13.263181 6.136687 7.332026 4.263156 0.000000 36 H 8.629113 6.780611 5.430800 4.509918 5.818787 37 H 6.600103 10.702230 7.246462 6.963582 10.042270 38 H 4.577257 12.504129 9.267420 8.838222 11.399784 39 H 2.671444 14.637290 11.605966 11.018094 13.107231 40 H 2.674208 13.299225 11.374061 10.289249 11.054637 41 H 4.595268 10.878914 8.945061 7.879078 8.937695 42 H 10.898840 4.583465 3.831372 4.534613 6.143609 43 H 10.716429 5.131479 2.763152 4.512173 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611115 2.214122 0.000000 39 H 8.327165 4.662698 2.451956 0.000000 40 H 6.541639 6.332078 4.959925 4.304430 0.000000 41 H 4.109036 4.800553 4.301304 4.958711 2.479728 42 H 2.672823 7.088577 8.495642 10.404733 8.888831 43 H 3.319245 6.071379 7.703028 9.812217 9.057400 41 42 43 41 H 0.000000 42 H 6.523295 0.000000 43 H 6.685852 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278980760 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= 0.000022 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2161 412. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 88. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2446 2018. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000914 0.000000087 0.000000248 2 9 -0.000001275 -0.000001448 0.000000642 3 9 -0.000001325 -0.000000046 -0.000000549 4 8 0.000000018 -0.000000123 0.000000074 5 1 0.000000134 -0.000000334 0.000000329 6 7 -0.000000798 0.000000239 -0.000000518 7 7 -0.000001246 0.000000282 -0.000000762 8 7 -0.000000727 0.000000369 -0.000000536 9 7 0.000000426 0.000000147 0.000000072 10 7 0.000001732 0.000000457 0.000000386 11 6 -0.000001325 0.000000221 -0.000000728 12 6 -0.000000536 0.000000290 -0.000000511 13 6 -0.000000461 0.000000423 -0.000000550 14 6 -0.000000346 -0.000000006 -0.000000143 15 6 -0.000000831 -0.000000279 -0.000000045 16 6 -0.000000855 -0.000000789 0.000000252 17 6 -0.000001314 -0.000001144 0.000000326 18 6 -0.000001692 -0.000001041 0.000000200 19 6 -0.000001626 -0.000000849 -0.000000031 20 6 -0.000001304 -0.000000330 -0.000000247 21 6 -0.000000191 0.000000088 -0.000000108 22 6 0.000000294 0.000000138 -0.000000011 23 6 0.000001192 0.000000200 0.000000409 24 6 0.000000925 0.000000181 0.000000225 25 6 0.000001100 0.000000229 0.000000263 26 6 0.000001637 0.000000319 0.000000418 27 6 0.000001807 0.000000341 0.000000433 28 6 0.000001426 0.000000382 0.000000320 29 6 0.000000899 0.000000291 0.000000118 30 6 0.000000722 0.000000255 0.000000140 31 6 0.000001597 0.000000392 0.000000307 32 1 -0.000001674 0.000000145 -0.000000805 33 1 -0.000000078 0.000000374 -0.000000330 34 1 -0.000000510 -0.000000776 0.000000401 35 1 -0.000002014 -0.000001415 0.000000291 36 1 -0.000000475 0.000000087 -0.000000278 37 1 0.000001648 0.000000212 0.000000518 38 1 0.000001932 0.000000353 0.000000525 39 1 0.000002213 0.000000427 0.000000575 40 1 0.000000610 0.000000262 0.000000037 41 1 0.000000322 0.000000175 -0.000000007 42 1 -0.000000793 0.000000516 -0.000000737 43 1 -0.000000153 0.000000698 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002213 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000018 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= 7.28D-12 DEPred=-2.21D-12 R=-3.30D+00 Trust test=-3.30D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-4.29747826D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 -0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 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-0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.448995D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197578 5.351219 7.723074 2 9 0 -0.351438 7.412394 1.488944 3 9 0 2.969389 10.153667 4.811160 4 8 0 2.744496 5.923782 5.048024 5 1 0 1.798209 5.735786 4.992919 6 7 0 5.145897 6.096525 1.610933 7 7 0 4.904099 8.155167 2.515777 8 7 0 4.750339 7.200303 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116454 9.160988 15.935333 11 6 0 5.139600 7.442890 1.429937 12 6 0 4.892683 5.982991 2.900741 13 6 0 4.428727 7.546254 4.818433 14 6 0 2.933028 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132474 16 6 0 1.200375 7.391785 3.247519 17 6 0 0.433764 8.101281 2.335448 18 6 0 0.406893 9.497975 2.325287 19 6 0 1.252957 10.178781 3.177278 20 6 0 2.057620 9.486814 4.038905 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061424 6.429076 12.131481 27 6 0 0.705803 6.899093 13.385341 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753408 9.173304 12.535712 30 6 0 1.108298 8.692876 11.286396 31 6 0 0.182261 8.764376 14.884823 32 1 0 5.319726 7.913513 0.472842 33 1 0 4.804467 5.067712 3.467806 34 1 0 1.182467 6.309115 3.206031 35 1 0 -0.322583 9.997910 1.688759 36 1 0 2.599806 8.915536 6.602659 37 1 0 1.593519 4.616948 9.948376 38 1 0 1.182691 5.360139 11.993181 39 1 0 0.549798 6.207025 14.205493 40 1 0 0.632146 10.238553 12.699465 41 1 0 1.267582 9.378796 10.462036 42 1 0 4.684204 8.594212 4.960704 43 1 0 5.018555 6.927906 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653944 5.607053 4.196446 4.772313 7 N 6.504100 5.406179 3.606368 4.006899 4.651472 8 N 5.303316 5.472745 3.704693 2.860170 3.635294 9 N 2.600210 7.603632 4.751535 4.200939 4.248524 10 N 9.343997 14.553726 11.586849 11.713156 11.624731 11 C 7.254939 5.491440 4.846730 4.597256 5.174354 12 C 5.560361 5.615796 4.974264 3.037933 3.743539 13 C 4.270028 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176009 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392823 2.688776 22 C 1.770326 6.631973 4.189152 2.863390 2.976874 23 C 1.686710 8.355103 6.609419 4.428839 4.357956 24 C 2.559289 8.494383 6.074201 4.894456 4.864183 25 C 3.990160 9.714689 7.077528 6.353435 6.299854 26 C 4.678320 10.780849 8.432083 7.298179 7.209895 27 C 6.056614 11.954308 9.446304 8.638191 8.542797 28 C 6.761471 12.167616 9.300132 9.129927 9.053251 29 C 6.313117 11.240666 8.095702 8.401743 8.354751 30 C 5.005045 9.988019 6.893929 7.018712 6.987719 31 C 8.185463 13.474505 10.544046 10.554461 10.470598 32 H 8.299338 5.783225 5.418798 5.614546 6.129818 33 H 4.998355 5.999732 5.571271 2.733757 3.436550 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119176 7.677192 5.200578 5.084314 38 H 4.389065 10.812230 8.817689 7.140878 7.037304 39 H 6.743096 12.805302 10.473008 9.421049 9.308712 40 H 7.148502 11.603034 8.227713 9.034590 9.001415 41 H 4.958647 9.327611 5.952224 6.590138 6.592748 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922620 6.719988 3.883142 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935826 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483510 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878072 17 C 5.171863 4.474295 4.550282 6.586846 13.652200 18 C 5.876931 4.697263 5.042641 6.827033 13.624273 19 C 5.854334 4.226515 4.602381 6.121901 12.871642 20 C 5.189081 3.492227 3.579963 5.031801 12.097841 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841305 4.853708 1.340050 8.896628 23 C 8.464713 7.974432 6.819444 2.304578 7.768995 24 C 8.872235 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331481 8.370361 2.436388 5.385378 26 C 11.290502 10.497967 9.456709 3.715767 4.829081 27 C 12.609330 11.719677 10.723705 4.856651 3.506385 28 C 13.016547 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893297 10.112867 4.213149 3.509164 30 C 10.800825 9.571886 8.762048 2.828604 4.830296 31 C 14.420515 13.253686 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588494 14.014621 34 H 4.277652 4.211283 3.686123 5.762602 13.109366 35 H 6.717971 5.603380 6.057387 7.740387 14.272624 36 H 6.272697 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872568 7.665644 3.341613 7.708175 38 H 11.137340 10.558516 9.431906 4.075382 5.628036 39 H 13.407433 12.625556 11.581721 5.820453 3.487425 40 H 12.668302 11.238220 10.563718 4.851493 3.491760 41 H 10.205716 8.824089 8.119709 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992082 43 H 3.978746 3.228537 2.077084 4.578322 11.842975 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769658 2.560710 1.565043 0.000000 16 C 4.338630 3.967127 3.593590 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837540 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064019 5.561361 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689054 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497060 10.004204 8.128191 7.292209 8.227064 27 C 12.762678 11.326784 9.363273 8.551487 9.422400 28 C 13.026411 11.765655 9.620934 8.834877 9.575753 29 C 12.065291 10.961038 8.701244 7.931405 8.566804 30 C 10.722110 9.590843 7.360336 6.558349 7.236956 31 C 14.399844 13.173550 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483175 3.737012 3.829955 2.795546 2.180507 35 H 6.035773 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552523 5.674573 6.790133 38 H 11.470707 9.839942 8.172690 7.338901 8.365203 39 H 13.631158 12.112319 10.244829 9.439310 10.353810 40 H 12.455325 11.501173 9.152768 8.425727 8.940021 41 H 10.015940 9.046880 6.723191 5.946541 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670940 4.970330 4.256547 2.987649 22 C 4.474623 5.641424 6.060495 5.462006 4.277783 23 C 6.407857 7.592263 8.189995 7.757748 6.643656 24 C 6.517468 7.594286 7.959662 7.360601 6.286519 25 C 7.820772 8.806682 9.051015 8.393181 7.398454 26 C 8.937052 9.957534 10.296019 9.709518 8.708154 27 C 10.161829 11.118425 11.365225 10.735934 9.791811 28 C 10.402955 11.258902 11.334119 10.610905 9.747323 29 C 9.468058 10.261422 10.221461 9.425541 8.602033 30 C 8.144008 8.995802 9.024502 8.245402 7.352392 31 C 11.762118 12.569398 12.582948 11.841181 11.030541 32 H 4.994005 5.232321 5.484341 5.383681 5.082659 33 H 4.294103 5.439468 6.345962 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263317 8.452353 9.129293 8.769136 7.671560 38 H 8.978559 10.067103 10.544750 10.047110 9.003636 39 H 11.041019 12.020800 12.328425 11.742692 10.788422 40 H 9.887682 10.583956 10.403017 9.542590 8.809221 41 H 7.483447 8.268538 8.183011 7.328567 6.472436 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860510 10.016240 11.359708 33 H 4.653271 5.286627 6.634089 7.234620 8.680102 34 H 3.870445 4.582419 6.217930 6.558618 7.926473 35 H 6.000602 7.046100 9.119510 8.855527 9.882835 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112921 5.920509 7.114291 43 H 2.777341 3.505473 5.240657 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749543 13.964537 12.959597 11.630842 33 H 9.535353 10.886253 11.441270 10.746808 9.377305 34 H 8.927077 10.207527 10.589840 9.768859 8.424969 35 H 11.122163 12.143734 12.059165 10.931337 9.791076 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268319 5.306644 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320600 9.469720 9.576155 8.553785 7.267133 43 H 7.738693 8.987934 9.342324 8.528648 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859954 4.163398 0.000000 34 H 11.975930 5.211653 3.837771 0.000000 35 H 13.263204 6.136678 7.332019 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818789 37 H 6.600100 10.702229 7.246459 6.963591 10.042284 38 H 4.577257 12.504119 9.267406 8.838244 11.399820 39 H 2.671444 14.637281 11.605954 11.018114 13.107268 40 H 2.674208 13.299230 11.374067 10.289247 11.054640 41 H 4.595268 10.878921 8.945069 7.879072 8.937690 42 H 10.898834 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495620 10.404715 8.888838 43 H 3.319246 6.071370 7.702999 9.812194 9.057408 41 42 43 41 H 0.000000 42 H 6.523307 0.000000 43 H 6.685865 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277611259 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.44D-15 for 2356. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3415 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3126. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1711 222. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000848 0.000000133 0.000000274 2 9 -0.000001273 -0.000001446 0.000000638 3 9 -0.000001284 -0.000000016 -0.000000514 4 8 0.000000080 -0.000000000 0.000000058 5 1 0.000000055 -0.000000368 0.000000320 6 7 -0.000000895 0.000000240 -0.000000567 7 7 -0.000001250 0.000000279 -0.000000733 8 7 -0.000000731 0.000000335 -0.000000626 9 7 0.000000392 0.000000171 0.000000031 10 7 0.000001734 0.000000439 0.000000339 11 6 -0.000001269 0.000000200 -0.000000689 12 6 -0.000000448 0.000000347 -0.000000431 13 6 -0.000000538 0.000000432 -0.000000552 14 6 -0.000000352 0.000000010 -0.000000167 15 6 -0.000000847 -0.000000458 -0.000000023 16 6 -0.000000822 -0.000000736 0.000000271 17 6 -0.000001241 -0.000001059 0.000000383 18 6 -0.000001690 -0.000001125 0.000000204 19 6 -0.000001764 -0.000000769 -0.000000163 20 6 -0.000001262 -0.000000395 -0.000000190 21 6 -0.000000167 0.000000067 -0.000000175 22 6 0.000000330 0.000000060 0.000000105 23 6 0.000001267 0.000000169 0.000000342 24 6 0.000000906 0.000000199 0.000000237 25 6 0.000001103 0.000000276 0.000000244 26 6 0.000001627 0.000000327 0.000000413 27 6 0.000001788 0.000000400 0.000000452 28 6 0.000001430 0.000000331 0.000000299 29 6 0.000000897 0.000000275 0.000000167 30 6 0.000000752 0.000000210 0.000000098 31 6 0.000001595 0.000000420 0.000000374 32 1 -0.000001678 0.000000146 -0.000000821 33 1 -0.000000077 0.000000361 -0.000000325 34 1 -0.000000526 -0.000000759 0.000000403 35 1 -0.000002008 -0.000001420 0.000000319 36 1 -0.000000483 0.000000106 -0.000000270 37 1 0.000001645 0.000000201 0.000000515 38 1 0.000001917 0.000000334 0.000000519 39 1 0.000002204 0.000000431 0.000000569 40 1 0.000000615 0.000000271 0.000000043 41 1 0.000000329 0.000000178 -0.000000009 42 1 -0.000000773 0.000000523 -0.000000752 43 1 -0.000000136 0.000000678 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000014 Search for a local minimum. Step number 227 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 8.64D-12 DEPred=-2.45D-12 R=-3.53D+00 Trust test=-3.53D+00 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.43049700D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 -0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 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2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 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0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00000 -0.00000 0.09491 D46 -3.03436 0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00000 -0.00000 -1.95968 D48 1.19423 0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00000 -0.00000 2.22541 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 -0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 -0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00000 -0.00000 -3.12866 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00002 -0.00002 -3.08503 D80 0.05689 -0.00000 0.00000 -0.00002 -0.00002 0.05688 D81 0.06756 -0.00000 0.00000 -0.00002 -0.00002 0.06754 D82 -3.07372 -0.00000 0.00000 -0.00002 -0.00002 -3.07374 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.257392D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197586 5.351219 7.723074 2 9 0 -0.351445 7.412387 1.488956 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744505 5.923782 5.048024 5 1 0 1.798219 5.735784 4.992920 6 7 0 5.145897 6.096527 1.610930 7 7 0 4.904095 8.155170 2.515771 8 7 0 4.750342 7.200306 3.458159 9 7 0 1.890981 7.721232 8.747829 10 7 0 -0.116462 9.160990 15.935328 11 6 0 5.139596 7.442891 1.429932 12 6 0 4.892688 5.982994 2.900739 13 6 0 4.428731 7.546259 4.818429 14 6 0 2.933033 7.315287 5.139482 15 6 0 2.023391 8.094936 4.132477 16 6 0 1.200374 7.391782 3.247525 17 6 0 0.433758 8.101276 2.335458 18 6 0 0.406883 9.497970 2.325296 19 6 0 1.252949 10.178778 3.177284 20 6 0 2.057617 9.486812 4.038908 21 6 0 2.582353 7.838042 6.474528 22 6 0 2.215819 7.116936 7.596726 23 6 0 1.756139 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061403 6.429075 12.131475 27 6 0 0.705780 6.899093 13.385333 28 6 0 0.549583 8.275699 13.592401 29 6 0 0.753426 9.173306 12.535714 30 6 0 1.108317 8.692877 11.286399 31 6 0 0.182255 8.764377 14.884820 32 1 0 5.319718 7.913513 0.472836 33 1 0 4.804476 5.067715 3.467805 34 1 0 1.182468 6.309111 3.206038 35 1 0 -0.322598 9.997902 1.688772 36 1 0 2.599812 8.915537 6.602660 37 1 0 1.593525 4.616947 9.948375 38 1 0 1.182653 5.360137 11.993172 39 1 0 0.549757 6.207024 14.205482 40 1 0 0.632178 10.238556 12.699470 41 1 0 1.267617 9.378798 10.462042 42 1 0 4.684206 8.594217 4.960699 43 1 0 5.018562 6.927913 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043451 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826883 5.653949 5.607054 4.196444 4.772310 7 N 6.504102 5.406180 3.606368 4.006898 4.651469 8 N 5.303318 5.472748 3.704693 2.860169 3.635292 9 N 2.600210 7.603625 4.751535 4.200939 4.248524 10 N 9.343998 14.553711 11.586847 11.713157 11.624730 11 C 7.254940 5.491443 4.846732 4.597254 5.174350 12 C 5.560363 5.615801 4.974265 3.037932 3.743538 13 C 4.270032 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018851 2.345450 3.633507 2.789473 2.479143 17 C 6.300819 1.344499 4.095220 4.176008 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631967 4.189152 2.863390 2.976873 23 C 1.686710 8.355093 6.609419 4.428840 4.357954 24 C 2.559289 8.494373 6.074201 4.894456 4.864182 25 C 3.990160 9.714677 7.077527 6.353436 6.299853 26 C 4.678321 10.780828 8.432083 7.298180 7.209890 27 C 6.056615 11.954288 9.446304 8.638192 8.542793 28 C 6.761471 12.167602 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095699 8.401744 8.354752 30 C 5.005045 9.988016 6.893927 7.018712 6.987721 31 C 8.185463 13.474490 10.544045 10.554461 10.470597 32 H 8.299338 5.783227 5.418800 5.614544 6.129814 33 H 4.998356 5.999738 5.571271 2.733757 3.436550 34 H 4.727752 2.553131 4.533223 2.445680 1.975045 35 H 8.022206 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119165 7.677192 5.200578 5.084313 38 H 4.389066 10.812203 8.817691 7.140879 7.037298 39 H 6.743096 12.805276 10.473009 9.421049 9.308707 40 H 7.148502 11.603033 8.227710 9.034590 9.001418 41 H 4.958647 9.327616 5.952221 6.590138 6.592753 42 H 4.932650 6.229567 2.322682 3.301710 4.062094 43 H 3.922626 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935828 6.035555 0.000000 10 N 15.565081 14.363224 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321026 13 C 3.592228 2.428781 1.439948 4.680916 12.118234 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483512 3.303910 2.948105 4.632349 12.042539 16 C 4.463550 3.851724 3.561362 5.553271 12.878063 17 C 5.171867 4.474297 4.550285 6.586839 13.652187 18 C 5.876937 4.697266 5.042645 6.827025 13.624258 19 C 5.854339 4.226519 4.602384 6.121895 12.871631 20 C 5.189084 3.492229 3.579965 5.031797 12.097834 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841306 4.853709 1.340050 8.896628 23 C 8.464714 7.974434 6.819447 2.304577 7.768996 24 C 8.872236 8.023580 7.007090 1.339337 6.856053 25 C 10.294593 9.331484 8.370364 2.436388 5.385378 26 C 11.290507 10.497974 9.456716 3.715767 4.829081 27 C 12.609335 11.719683 10.723712 4.856651 3.506385 28 C 13.016549 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893297 10.112866 4.213148 3.509164 30 C 10.800824 9.571885 8.762046 2.828603 4.830296 31 C 14.420517 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014623 34 H 4.277655 4.211283 3.686125 5.762598 13.109358 35 H 6.717978 5.603384 6.057391 7.740378 14.272606 36 H 6.272697 4.752951 4.177880 2.555496 9.723019 37 H 9.182674 8.872570 7.665647 3.341613 7.708177 38 H 11.137348 10.558526 9.431918 4.075383 5.628036 39 H 13.407440 12.625564 11.581730 5.820453 3.487425 40 H 12.668298 11.238216 10.563714 4.851492 3.491760 41 H 10.205712 8.824084 8.119703 2.464677 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992087 43 H 3.978746 3.228538 2.077084 4.578326 11.842981 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338632 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968774 4.736349 3.837539 2.399219 18 C 5.236754 5.727882 5.118608 4.366369 2.801340 19 C 5.064024 5.561365 4.439494 3.856486 2.418341 20 C 4.525811 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523020 3.577741 2.567447 3.604792 23 C 8.823938 7.182670 5.640568 4.728964 5.828510 24 C 9.024814 7.610192 5.689058 4.789558 5.745714 25 C 10.388016 9.035297 7.007984 6.158270 7.019673 26 C 11.497065 10.004211 8.128200 7.292210 8.227058 27 C 12.762683 11.326790 9.363281 8.551487 9.422393 28 C 13.026413 11.765658 9.620938 8.834877 9.575747 29 C 12.065290 10.961037 8.701243 7.931403 8.566801 30 C 10.722109 9.590841 7.360334 6.558348 7.236953 31 C 14.399846 13.173552 10.993116 10.229283 10.929355 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483176 3.737016 3.829956 2.795546 2.180507 35 H 6.035780 6.692351 6.195195 5.450042 3.885440 36 H 5.947798 5.249886 2.898853 2.193792 2.665980 37 H 9.650101 7.900617 6.552527 5.674573 6.790130 38 H 11.470715 9.839952 8.172704 7.338903 8.365195 39 H 13.631165 12.112327 10.244840 9.439311 10.353802 40 H 12.455322 11.501169 9.152764 8.425725 8.940019 41 H 10.015936 9.046874 6.723184 5.946539 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151578 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970327 4.256545 2.987648 22 C 4.474619 5.641419 6.060490 5.462002 4.277781 23 C 6.407851 7.592255 8.189986 7.757742 6.643653 24 C 6.517461 7.594278 7.959653 7.360594 6.286515 25 C 7.820764 8.806672 9.051004 8.393173 7.398449 26 C 8.937040 9.957517 10.296002 9.709506 8.708148 27 C 10.161817 11.118408 11.365207 10.735921 9.791804 28 C 10.402947 11.258890 11.334106 10.610895 9.747317 29 C 9.468054 10.261416 10.221454 9.425535 8.602029 30 C 8.144005 8.995798 9.024497 8.245397 7.352389 31 C 11.762109 12.569385 12.582934 11.841170 11.030534 32 H 4.994006 5.232324 5.484346 5.383686 5.082661 33 H 4.294108 5.439474 6.345968 6.230627 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854258 4.841901 3.891403 2.682006 37 H 7.263310 8.452344 9.129285 8.769130 7.671556 38 H 8.978543 10.067081 10.544728 10.047095 9.003628 39 H 11.041004 12.020778 12.328404 11.742677 10.788414 40 H 9.887681 10.583954 10.403014 9.542586 8.809218 41 H 7.483449 8.268541 8.183013 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016241 11.359710 33 H 4.653271 5.286628 6.634091 7.234622 8.680104 34 H 3.870444 4.582416 6.217924 6.558612 7.926466 35 H 6.000600 7.046094 9.119499 8.855516 9.882821 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652970 3.404579 40 H 6.950938 6.187926 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112926 5.920514 7.114297 43 H 2.777341 3.505476 5.240663 5.412081 6.726024 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500427 13.749548 13.964539 12.959596 11.630841 33 H 9.535359 10.886258 11.441272 10.746806 9.377302 34 H 8.927065 10.207516 10.589833 9.768856 8.424968 35 H 11.122141 12.143711 12.059148 10.931328 9.791070 36 H 6.254358 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320612 9.469730 9.576160 8.553785 7.267132 43 H 7.738707 8.987947 9.342330 8.528647 7.203492 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859956 4.163398 0.000000 34 H 11.975922 5.211653 3.837777 0.000000 35 H 13.263187 6.136685 7.332025 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702229 7.246460 6.963584 10.042273 38 H 4.577257 12.504126 9.267415 8.838228 11.399794 39 H 2.671444 14.637288 11.605962 11.018099 13.107241 40 H 2.674208 13.299227 11.374063 10.289248 11.054636 41 H 4.595268 10.878917 8.945063 7.879076 8.937692 42 H 10.898839 4.583465 3.831372 4.534613 6.143608 43 H 10.716427 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611114 2.214123 0.000000 39 H 8.327164 4.662698 2.451956 0.000000 40 H 6.541640 6.332077 4.959925 4.304430 0.000000 41 H 4.109037 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088576 8.495636 10.404728 8.888833 43 H 3.319245 6.071377 7.703020 9.812211 9.057403 41 42 43 41 H 0.000000 42 H 6.523299 0.000000 43 H 6.685856 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278519390 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2116. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2024 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2116. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1781 1290. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000907 0.000000090 0.000000256 2 9 -0.000001276 -0.000001450 0.000000639 3 9 -0.000001313 -0.000000039 -0.000000536 4 8 0.000000036 -0.000000099 0.000000075 5 1 0.000000117 -0.000000339 0.000000328 6 7 -0.000000808 0.000000240 -0.000000529 7 7 -0.000001244 0.000000281 -0.000000757 8 7 -0.000000728 0.000000365 -0.000000549 9 7 0.000000418 0.000000141 0.000000096 10 7 0.000001739 0.000000446 0.000000361 11 6 -0.000001319 0.000000215 -0.000000724 12 6 -0.000000528 0.000000300 -0.000000498 13 6 -0.000000472 0.000000422 -0.000000550 14 6 -0.000000349 -0.000000017 -0.000000169 15 6 -0.000000823 -0.000000303 -0.000000033 16 6 -0.000000853 -0.000000792 0.000000250 17 6 -0.000001305 -0.000001116 0.000000334 18 6 -0.000001683 -0.000001036 0.000000207 19 6 -0.000001649 -0.000000875 -0.000000053 20 6 -0.000001311 -0.000000318 -0.000000251 21 6 -0.000000186 0.000000090 -0.000000111 22 6 0.000000293 0.000000118 0.000000005 23 6 0.000001197 0.000000207 0.000000405 24 6 0.000000921 0.000000189 0.000000223 25 6 0.000001100 0.000000231 0.000000263 26 6 0.000001648 0.000000335 0.000000380 27 6 0.000001818 0.000000269 0.000000419 28 6 0.000001441 0.000000354 0.000000267 29 6 0.000000908 0.000000339 0.000000060 30 6 0.000000730 0.000000215 0.000000116 31 6 0.000001557 0.000000449 0.000000455 32 1 -0.000001673 0.000000145 -0.000000808 33 1 -0.000000079 0.000000372 -0.000000329 34 1 -0.000000514 -0.000000775 0.000000401 35 1 -0.000002011 -0.000001420 0.000000294 36 1 -0.000000476 0.000000097 -0.000000276 37 1 0.000001650 0.000000216 0.000000513 38 1 0.000001932 0.000000356 0.000000532 39 1 0.000002213 0.000000428 0.000000594 40 1 0.000000601 0.000000276 0.000000051 41 1 0.000000315 0.000000176 0.000000001 42 1 -0.000000792 0.000000520 -0.000000737 43 1 -0.000000149 0.000000693 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002213 RMS 0.000000774 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 0.000000023 Search for a local minimum. Step number 228 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -1.05D-11 DEPred=-1.26D-12 R= 8.32D+00 Trust test= 8.32D+00 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-7.90659891D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 -0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 -0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 -0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 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2.09362 A64 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00001 -0.00001 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 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-3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 -0.00000 0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 -0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 0.00000 0.00000 -0.04026 D68 3.03535 0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 -0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08478 0.00000 0.00000 -0.00000 -0.00000 0.08477 D72 -3.11467 -0.00000 0.00000 -0.00001 -0.00001 -3.11468 D73 -3.06895 0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 0.00000 0.00000 -0.00000 -0.00000 0.01479 D75 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D76 3.13654 0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12866 -0.00000 0.00000 0.00000 0.00000 -3.12866 D78 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D79 -3.08503 0.00000 0.00000 0.00004 0.00004 -3.08500 D80 0.05688 0.00000 0.00000 0.00004 0.00004 0.05691 D81 0.06754 0.00000 0.00000 0.00004 0.00004 0.06758 D82 -3.07374 0.00000 0.00000 0.00004 0.00004 -3.07370 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00778 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.370676D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197571 5.351219 7.723073 2 9 0 -0.351431 7.412404 1.488933 3 9 0 2.969392 10.153668 4.811161 4 8 0 2.744486 5.923782 5.048023 5 1 0 1.798199 5.735789 4.992917 6 7 0 5.145895 6.096519 1.610937 7 7 0 4.904103 8.155162 2.515781 8 7 0 4.750337 7.200298 3.458166 9 7 0 1.890973 7.721233 8.747830 10 7 0 -0.116447 9.160985 15.935337 11 6 0 5.139604 7.442885 1.429942 12 6 0 4.892678 5.982986 2.900744 13 6 0 4.428723 7.546250 4.818436 14 6 0 2.933022 7.315287 5.139482 15 6 0 2.023390 8.094940 4.132472 16 6 0 1.200376 7.391791 3.247513 17 6 0 0.433770 8.101289 2.335440 18 6 0 0.406903 9.497983 2.325279 19 6 0 1.252966 10.178786 3.177273 20 6 0 2.057623 9.486817 4.038903 21 6 0 2.582340 7.838043 6.474527 22 6 0 2.215806 7.116936 7.596725 23 6 0 1.756128 5.499256 9.344247 24 6 0 1.640001 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067668 26 6 0 1.061449 6.429077 12.131488 27 6 0 0.705830 6.899094 13.385348 28 6 0 0.549591 8.275697 13.592406 29 6 0 0.753387 9.173301 12.535709 30 6 0 1.108275 8.692874 11.286392 31 6 0 0.182266 8.764374 14.884827 32 1 0 5.319734 7.913507 0.472848 33 1 0 4.804457 5.067706 3.467808 34 1 0 1.182466 6.309121 3.206025 35 1 0 -0.322570 9.997920 1.688748 36 1 0 2.599801 8.915537 6.602659 37 1 0 1.593512 4.616948 9.948375 38 1 0 1.182736 5.360142 11.993192 39 1 0 0.549844 6.207026 14.205505 40 1 0 0.632107 10.238549 12.699458 41 1 0 1.267540 9.378793 10.462027 42 1 0 4.684203 8.594206 4.960708 43 1 0 5.018547 6.927899 5.499769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043465 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242478 0.000000 5 H 2.785882 4.439578 4.574098 0.966353 0.000000 6 N 6.826880 5.653940 5.607054 4.196446 4.772315 7 N 6.504098 5.406176 3.606369 4.006900 4.651474 8 N 5.303314 5.472743 3.704694 2.860170 3.635295 9 N 2.600210 7.603640 4.751535 4.200939 4.248524 10 N 9.343997 14.553740 11.586851 11.713157 11.624732 11 C 7.254938 5.491436 4.846732 4.597257 5.174356 12 C 5.560358 5.615793 4.974265 3.037933 3.743541 13 C 4.270025 5.826952 2.988031 2.349843 3.198104 14 C 3.327670 4.911575 2.857538 1.407194 1.950415 15 C 4.522252 3.618553 2.365142 2.464171 2.521244 16 C 5.018861 2.345450 3.633507 2.789473 2.479147 17 C 6.300830 1.344499 4.095220 4.176008 3.810438 18 C 7.038347 2.371536 3.629860 5.064834 4.817271 19 C 6.697908 3.616276 2.369882 4.881536 4.830534 20 C 5.540384 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800374 2.877276 2.392822 2.688776 22 C 1.770326 6.631978 4.189152 2.863390 2.976873 23 C 1.686710 8.355112 6.609419 4.428839 4.357957 24 C 2.559289 8.494393 6.074201 4.894456 4.864184 25 C 3.990160 9.714700 7.077528 6.353435 6.299855 26 C 4.678320 10.780870 8.432082 7.298179 7.209899 27 C 6.056614 11.954330 9.446303 8.638191 8.542801 28 C 6.761471 12.167629 9.300133 9.129927 9.053252 29 C 6.313117 11.240669 8.095704 8.401743 8.354748 30 C 5.005044 9.988021 6.893932 7.018712 6.987716 31 C 8.185463 13.474518 10.544048 10.554461 10.470599 32 H 8.299337 5.783221 5.418800 5.614547 6.129820 33 H 4.998351 5.999728 5.571271 2.733757 3.436551 34 H 4.727762 2.553132 4.533223 2.445679 1.975049 35 H 8.022220 2.593386 4.539904 6.106566 5.794907 36 H 3.757855 6.092567 2.208852 3.374674 3.653030 37 H 2.419920 9.119186 7.677192 5.200578 5.084316 38 H 4.389065 10.812258 8.817687 7.140878 7.037312 39 H 6.743096 12.805329 10.473008 9.421049 9.308718 40 H 7.148502 11.603030 8.227717 9.034590 9.001410 41 H 4.958647 9.327603 5.952228 6.590138 6.592741 42 H 4.932643 6.229566 2.322684 3.301710 4.062094 43 H 3.922615 6.719986 3.883143 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010584 6.935825 6.035551 0.000000 10 N 15.565077 14.363219 13.535497 7.600190 0.000000 11 C 1.358491 1.319791 2.079440 8.011402 15.523673 12 C 1.319322 2.206055 1.346414 6.798540 14.321021 13 C 3.592228 2.428781 1.439948 4.680912 12.118227 14 C 4.339681 3.387382 2.478443 3.777676 11.369096 15 C 4.483510 3.303909 2.948103 4.632356 12.042549 16 C 4.463545 3.851722 3.561358 5.553282 12.878080 17 C 5.171859 4.474293 4.550280 6.586852 13.652212 18 C 5.876929 4.697261 5.042640 6.827040 13.624285 19 C 5.854332 4.226514 4.602380 6.121906 12.871652 20 C 5.189081 3.492227 3.579963 5.031804 12.097846 21 C 5.767081 4.600306 3.769000 2.378978 9.926759 22 C 6.742131 5.841304 4.853706 1.340050 8.896628 23 C 8.464711 7.974429 6.819441 2.304578 7.768994 24 C 8.872232 8.023576 7.007084 1.339337 6.856052 25 C 10.294590 9.331479 8.370358 2.436389 5.385378 26 C 11.290496 10.497961 9.456701 3.715766 4.829082 27 C 12.609324 11.719671 10.723698 4.856650 3.506385 28 C 13.016545 11.902434 11.022957 5.057337 2.591653 29 C 12.170101 10.893300 10.112869 4.213150 3.509165 30 C 10.800827 9.571889 8.762050 2.828604 4.830296 31 C 14.420513 13.253685 12.404926 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959280 16.437665 33 H 2.150118 3.232440 2.133300 6.588492 14.014618 34 H 4.277649 4.211281 3.686120 5.762607 13.109374 35 H 6.717968 5.603378 6.057385 7.740395 14.272640 36 H 6.272698 4.752951 4.177880 2.555496 9.723021 37 H 9.182670 8.872566 7.665641 3.341613 7.708174 38 H 11.137330 10.558505 9.431894 4.075381 5.628036 39 H 13.407425 12.625547 11.581711 5.820452 3.487425 40 H 12.668306 11.238226 10.563724 4.851494 3.491760 41 H 10.205722 8.824097 8.119716 2.464680 5.649777 42 H 4.203875 2.493749 2.050607 4.786074 11.992079 43 H 3.978746 3.228537 2.077084 4.578318 11.842969 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176078 3.769657 2.560709 1.565043 0.000000 16 C 4.338628 3.967124 3.593589 2.566605 1.398186 17 C 4.837178 4.968766 4.736347 3.837539 2.399219 18 C 5.236746 5.727874 5.118606 4.366369 2.801340 19 C 5.064018 5.561359 4.439492 3.856486 2.418341 20 C 4.525809 4.648631 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421497 22 C 6.832573 5.523018 3.577737 2.567447 3.604798 23 C 8.823935 7.182665 5.640560 4.728964 5.828517 24 C 9.024811 7.610187 5.689051 4.789557 5.745722 25 C 10.388012 9.035292 7.007976 6.158270 7.019682 26 C 11.497054 10.004197 8.128182 7.292209 8.227071 27 C 12.762672 11.326777 9.363265 8.551486 9.422406 28 C 13.026409 11.765653 9.620931 8.834878 9.575757 29 C 12.065293 10.961040 8.701247 7.931406 8.566806 30 C 10.722113 9.590845 7.360339 6.558350 7.236957 31 C 14.399843 13.173547 10.993109 10.229284 10.929365 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164163 34 H 4.483173 3.737009 3.829953 2.795545 2.180507 35 H 6.035770 6.692342 6.195192 5.450042 3.885440 36 H 5.947798 5.249887 2.898854 2.193792 2.665981 37 H 9.650098 7.900612 6.552519 5.674573 6.790137 38 H 11.470697 9.839930 8.172676 7.338899 8.365211 39 H 13.631150 12.112309 10.244818 9.439309 10.353819 40 H 12.455331 11.501177 9.152774 8.425729 8.940021 41 H 10.015947 9.046886 6.723200 5.946544 6.502528 42 H 3.741556 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788376 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538727 4.670941 4.970331 4.256548 2.987649 22 C 4.474627 5.641429 6.060500 5.462009 4.277785 23 C 6.407863 7.592271 8.190003 7.757754 6.643660 24 C 6.517474 7.594295 7.959671 7.360607 6.286523 25 C 7.820779 8.806692 9.051025 8.393189 7.398458 26 C 8.937065 9.957552 10.296036 9.709530 8.708161 27 C 10.161842 11.118442 11.365242 10.735946 9.791817 28 C 10.402963 11.258913 11.334131 10.610914 9.747328 29 C 9.468060 10.261425 10.221465 9.425545 8.602036 30 C 8.144009 8.995803 9.024505 8.245404 7.352395 31 C 11.762126 12.569409 12.582961 11.841190 11.030546 32 H 4.994003 5.232318 5.484339 5.383680 5.082659 33 H 4.294100 5.439465 6.345960 6.230621 5.234480 34 H 1.083613 2.128457 3.397949 3.870414 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383752 36 H 3.941725 4.854261 4.841903 3.891405 2.682007 37 H 7.263323 8.452361 9.129302 8.769141 7.671563 38 H 8.978576 10.067126 10.544772 10.047124 9.003643 39 H 11.041035 12.020821 12.328447 11.742707 10.788430 40 H 9.887680 10.583954 10.403016 9.542591 8.809222 41 H 7.483442 8.268531 8.183006 7.328564 6.472436 42 H 4.064221 5.020078 5.104664 4.179105 2.923251 43 H 4.457161 5.692978 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729669 3.019249 2.507520 1.400915 27 C 7.222351 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216437 4.264430 2.793727 29 C 6.470387 5.546248 4.968856 3.756113 2.421038 30 C 5.104669 4.162193 3.793526 2.477668 1.401523 31 C 8.794975 7.743757 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860508 10.016239 11.359707 33 H 4.653271 5.286626 6.634085 7.234617 8.680098 34 H 3.870447 4.582423 6.217936 6.558624 7.926480 35 H 6.000604 7.046106 9.119519 8.855537 9.882847 36 H 1.085226 2.090594 4.460837 3.870372 4.926530 37 H 4.839509 3.488187 1.081611 2.236976 2.941647 38 H 6.209231 4.845873 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950942 6.187928 5.914539 4.624443 3.405366 41 H 4.472445 3.771626 4.066813 2.666870 2.148453 42 H 2.698381 3.901781 6.112917 5.920505 7.114288 43 H 2.777340 3.505469 5.240650 5.412069 6.726012 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451889 3.716360 32 H 12.500417 13.749539 13.964536 12.959600 11.630845 33 H 9.535344 10.886245 11.441267 10.746809 9.377306 34 H 8.927089 10.207540 10.589847 9.768860 8.424970 35 H 11.122184 12.143755 12.059179 10.931342 9.791079 36 H 6.254356 7.325165 7.312273 6.219065 4.920527 37 H 2.886674 4.220065 5.268318 5.306643 4.317281 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320590 9.469711 9.576152 8.553788 7.267137 43 H 7.738679 8.987921 9.342318 8.528650 7.203498 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859950 4.163398 0.000000 34 H 11.975937 5.211651 3.837768 0.000000 35 H 13.263220 6.136675 7.332016 4.263156 0.000000 36 H 8.629115 6.780611 5.430801 4.509919 5.818791 37 H 6.600099 10.702227 7.246455 6.963598 10.042294 38 H 4.577257 12.504110 9.267392 8.838262 11.399847 39 H 2.671444 14.637275 11.605943 11.018130 13.107295 40 H 2.674208 13.299235 11.374070 10.289245 11.054639 41 H 4.595268 10.878927 8.945074 7.879067 8.937684 42 H 10.898831 4.583464 3.831372 4.534611 6.143607 43 H 10.716416 5.131479 2.763153 4.512169 7.244062 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611109 2.214125 0.000000 39 H 8.327162 4.662697 2.451957 0.000000 40 H 6.541647 6.332073 4.959926 4.304430 0.000000 41 H 4.109045 4.800548 4.301304 4.958711 2.479728 42 H 2.672824 7.088567 8.495604 10.404702 8.888846 43 H 3.319247 6.071364 7.702977 9.812177 9.057416 41 42 43 41 H 0.000000 42 H 6.523318 0.000000 43 H 6.685877 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168475 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5276399843 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3060. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1781 1290. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3060. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2498 1710. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000827 0.000000159 0.000000305 2 9 -0.000001279 -0.000001453 0.000000626 3 9 -0.000001270 0.000000001 -0.000000499 4 8 0.000000091 0.000000027 0.000000054 5 1 0.000000045 -0.000000371 0.000000318 6 7 -0.000000916 0.000000238 -0.000000596 7 7 -0.000001250 0.000000267 -0.000000712 8 7 -0.000000733 0.000000328 -0.000000651 9 7 0.000000392 0.000000152 0.000000014 10 7 0.000001735 0.000000435 0.000000330 11 6 -0.000001257 0.000000195 -0.000000689 12 6 -0.000000430 0.000000375 -0.000000388 13 6 -0.000000550 0.000000429 -0.000000546 14 6 -0.000000368 0.000000006 -0.000000156 15 6 -0.000000836 -0.000000528 -0.000000006 16 6 -0.000000817 -0.000000707 0.000000267 17 6 -0.000001222 -0.000001063 0.000000412 18 6 -0.000001724 -0.000001221 0.000000163 19 6 -0.000001783 -0.000000592 -0.000000176 20 6 -0.000001228 -0.000000475 -0.000000158 21 6 -0.000000172 0.000000065 -0.000000167 22 6 0.000000341 0.000000054 0.000000112 23 6 0.000001290 0.000000162 0.000000307 24 6 0.000000901 0.000000211 0.000000224 25 6 0.000001105 0.000000281 0.000000239 26 6 0.000001622 0.000000333 0.000000428 27 6 0.000001777 0.000000465 0.000000465 28 6 0.000001431 0.000000321 0.000000294 29 6 0.000000887 0.000000242 0.000000222 30 6 0.000000753 0.000000210 0.000000106 31 6 0.000001613 0.000000402 0.000000324 32 1 -0.000001679 0.000000147 -0.000000828 33 1 -0.000000077 0.000000357 -0.000000327 34 1 -0.000000532 -0.000000754 0.000000402 35 1 -0.000002017 -0.000001407 0.000000318 36 1 -0.000000484 0.000000095 -0.000000268 37 1 0.000001647 0.000000206 0.000000511 38 1 0.000001910 0.000000328 0.000000515 39 1 0.000002201 0.000000436 0.000000558 40 1 0.000000621 0.000000261 0.000000041 41 1 0.000000335 0.000000180 -0.000000011 42 1 -0.000000768 0.000000523 -0.000000756 43 1 -0.000000135 0.000000679 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002201 RMS 0.000000774 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 0.000000025 Search for a local minimum. Step number 229 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -2.18D-11 DEPred=-5.37D-12 R= 4.06D+00 Trust test= 4.06D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-8.81992532D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 -0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 -0.00000 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2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00001 0.00001 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 0.00000 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0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00001 -0.00001 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95967 -0.00000 0.00000 -0.00001 -0.00001 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22541 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00001 0.00001 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00000 -0.00000 -3.12866 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08500 -0.00000 0.00000 -0.00004 -0.00004 -3.08503 D80 0.05691 -0.00000 0.00000 -0.00003 -0.00003 0.05688 D81 0.06758 -0.00000 0.00000 -0.00004 -0.00004 0.06754 D82 -3.07370 -0.00000 0.00000 -0.00004 -0.00004 -3.07374 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.062153D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197586 5.351219 7.723074 2 9 0 -0.351445 7.412388 1.488956 3 9 0 2.969388 10.153669 4.811159 4 8 0 2.744505 5.923783 5.048024 5 1 0 1.798218 5.735785 4.992920 6 7 0 5.145897 6.096525 1.610931 7 7 0 4.904096 8.155168 2.515770 8 7 0 4.750342 7.200306 3.458159 9 7 0 1.890981 7.721232 8.747829 10 7 0 -0.116463 9.160990 15.935328 11 6 0 5.139596 7.442889 1.429932 12 6 0 4.892688 5.982993 2.900739 13 6 0 4.428731 7.546259 4.818429 14 6 0 2.933034 7.315288 5.139482 15 6 0 2.023392 8.094936 4.132478 16 6 0 1.200374 7.391782 3.247525 17 6 0 0.433759 8.101277 2.335458 18 6 0 0.406883 9.497971 2.325297 19 6 0 1.252949 10.178779 3.177285 20 6 0 2.057617 9.486813 4.038909 21 6 0 2.582353 7.838043 6.474528 22 6 0 2.215819 7.116936 7.596726 23 6 0 1.756139 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061405 6.429075 12.131475 27 6 0 0.705782 6.899093 13.385334 28 6 0 0.549583 8.275699 13.592401 29 6 0 0.753423 9.173305 12.535713 30 6 0 1.108315 8.692877 11.286398 31 6 0 0.182254 8.764377 14.884820 32 1 0 5.319717 7.913510 0.472835 33 1 0 4.804476 5.067715 3.467807 34 1 0 1.182468 6.309112 3.206037 35 1 0 -0.322598 9.997904 1.688773 36 1 0 2.599812 8.915537 6.602660 37 1 0 1.593525 4.616947 9.948375 38 1 0 1.182657 5.360137 11.993172 39 1 0 0.549761 6.207024 14.205482 40 1 0 0.632174 10.238556 12.699469 41 1 0 1.267613 9.378798 10.462041 42 1 0 4.684207 8.594217 4.960698 43 1 0 5.018562 6.927913 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043451 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653949 5.607055 4.196443 4.772309 7 N 6.504101 5.406180 3.606370 4.006897 4.651469 8 N 5.303318 5.472748 3.704694 2.860169 3.635292 9 N 2.600210 7.603625 4.751535 4.200939 4.248524 10 N 9.343998 14.553711 11.586847 11.713157 11.624730 11 C 7.254939 5.491443 4.846733 4.597253 5.174349 12 C 5.560362 5.615802 4.974266 3.037932 3.743537 13 C 4.270032 5.826955 2.988030 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018851 2.345450 3.633507 2.789473 2.479143 17 C 6.300818 1.344499 4.095220 4.176008 3.810434 18 C 7.038335 2.371536 3.629860 5.064834 4.817268 19 C 6.697900 3.616276 2.369882 4.881536 4.830533 20 C 5.540379 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631967 4.189152 2.863390 2.976873 23 C 1.686710 8.355093 6.609419 4.428839 4.357954 24 C 2.559288 8.494373 6.074201 4.894456 4.864182 25 C 3.990160 9.714677 7.077527 6.353435 6.299853 26 C 4.678321 10.780829 8.432083 7.298180 7.209891 27 C 6.056614 11.954288 9.446303 8.638192 8.542793 28 C 6.761471 12.167602 9.300131 9.129927 9.053250 29 C 6.313117 11.240659 8.095699 8.401743 8.354752 30 C 5.005045 9.988014 6.893927 7.018712 6.987721 31 C 8.185463 13.474490 10.544045 10.554461 10.470597 32 H 8.299338 5.783226 5.418802 5.614543 6.129813 33 H 4.998355 5.999739 5.571272 2.733756 3.436550 34 H 4.727752 2.553131 4.533223 2.445680 1.975045 35 H 8.022206 2.593386 4.539904 6.106566 5.794903 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119165 7.677192 5.200578 5.084313 38 H 4.389066 10.812205 8.817690 7.140879 7.037298 39 H 6.743096 12.805277 10.473009 9.421049 9.308707 40 H 7.148502 11.603031 8.227710 9.034590 9.001417 41 H 4.958647 9.327614 5.952221 6.590138 6.592752 42 H 4.932650 6.229567 2.322682 3.301710 4.062094 43 H 3.922626 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935829 6.035555 0.000000 10 N 15.565081 14.363224 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118234 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483513 3.303911 2.948106 4.632349 12.042538 16 C 4.463550 3.851724 3.561362 5.553271 12.878063 17 C 5.171868 4.474297 4.550285 6.586839 13.652187 18 C 5.876938 4.697267 5.042646 6.827025 13.624258 19 C 5.854341 4.226520 4.602385 6.121894 12.871630 20 C 5.189085 3.492230 3.579966 5.031797 12.097834 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742131 5.841307 4.853709 1.340050 8.896628 23 C 8.464713 7.974434 6.819447 2.304577 7.768996 24 C 8.872235 8.023581 7.007090 1.339337 6.856053 25 C 10.294593 9.331484 8.370364 2.436388 5.385378 26 C 11.290506 10.497973 9.456715 3.715767 4.829081 27 C 12.609334 11.719683 10.723712 4.856651 3.506385 28 C 13.016548 11.902439 11.022962 5.057337 2.591653 29 C 12.170098 10.893298 10.112867 4.213148 3.509165 30 C 10.800824 9.571886 8.762047 2.828603 4.830296 31 C 14.420517 13.253690 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437669 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762598 13.109358 35 H 6.717980 5.603385 6.057392 7.740377 14.272605 36 H 6.272698 4.752951 4.177880 2.555495 9.723019 37 H 9.182672 8.872570 7.665646 3.341613 7.708177 38 H 11.137346 10.558525 9.431916 4.075383 5.628036 39 H 13.407439 12.625564 11.581729 5.820453 3.487425 40 H 12.668299 11.238218 10.563715 4.851492 3.491760 41 H 10.205712 8.824086 8.119704 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992088 43 H 3.978746 3.228538 2.077084 4.578326 11.842981 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338631 3.967131 3.593590 2.566605 1.398186 17 C 4.837184 4.968774 4.736349 3.837539 2.399219 18 C 5.236755 5.727883 5.118608 4.366369 2.801340 19 C 5.064026 5.561366 4.439494 3.856486 2.418341 20 C 4.525813 4.648636 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523019 3.577741 2.567447 3.604792 23 C 8.823938 7.182669 5.640568 4.728964 5.828509 24 C 9.024814 7.610191 5.689058 4.789557 5.745714 25 C 10.388016 9.035297 7.007984 6.158270 7.019673 26 C 11.497065 10.004209 8.128200 7.292210 8.227058 27 C 12.762682 11.326789 9.363281 8.551487 9.422393 28 C 13.026413 11.765657 9.620938 8.834877 9.575747 29 C 12.065290 10.961037 8.701244 7.931403 8.566800 30 C 10.722110 9.590841 7.360335 6.558348 7.236953 31 C 14.399846 13.173552 10.993116 10.229284 10.929355 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483175 3.737016 3.829956 2.795546 2.180507 35 H 6.035781 6.692352 6.195195 5.450042 3.885440 36 H 5.947799 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900615 6.552527 5.674573 6.790129 38 H 11.470714 9.839950 8.172703 7.338903 8.365195 39 H 13.631165 12.112325 10.244839 9.439311 10.353803 40 H 12.455323 11.501169 9.152765 8.425726 8.940019 41 H 10.015937 9.046875 6.723186 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670937 4.970327 4.256545 2.987647 22 C 4.474619 5.641419 6.060490 5.462001 4.277781 23 C 6.407851 7.592254 8.189986 7.757742 6.643653 24 C 6.517461 7.594277 7.959653 7.360593 6.286515 25 C 7.820764 8.806672 9.051004 8.393172 7.398448 26 C 8.937040 9.957518 10.296002 9.709506 8.708148 27 C 10.161817 11.118408 11.365207 10.735921 9.791804 28 C 10.402946 11.258890 11.334105 10.610894 9.747316 29 C 9.468053 10.261415 10.221453 9.425534 8.602029 30 C 8.144004 8.995797 9.024496 8.245396 7.352388 31 C 11.762109 12.569385 12.582934 11.841169 11.030534 32 H 4.994006 5.232324 5.484348 5.383688 5.082663 33 H 4.294108 5.439475 6.345969 6.230628 5.234484 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854258 4.841901 3.891403 2.682006 37 H 7.263310 8.452344 9.129284 8.769129 7.671556 38 H 8.978544 10.067082 10.544729 10.047095 9.003628 39 H 11.041005 12.020779 12.328404 11.742677 10.788414 40 H 9.887680 10.583953 10.403012 9.542585 8.809217 41 H 7.483448 8.268539 8.183011 7.328565 6.472434 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359710 33 H 4.653270 5.286627 6.634089 7.234621 8.680102 34 H 3.870444 4.582416 6.217924 6.558612 7.926466 35 H 6.000600 7.046094 9.119499 8.855515 9.882821 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158388 6.875999 5.058448 4.652970 3.404579 40 H 6.950939 6.187926 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901787 6.112927 5.920515 7.114297 43 H 2.777341 3.505476 5.240663 5.412080 6.726024 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500426 13.749548 13.964540 12.959597 11.630842 33 H 9.535357 10.886257 11.441271 10.746806 9.377302 34 H 8.927065 10.207516 10.589833 9.768855 8.424967 35 H 11.122142 12.143711 12.059148 10.931326 9.791068 36 H 6.254357 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320612 9.469730 9.576161 8.553786 7.267133 43 H 7.738706 8.987946 9.342330 8.528647 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323929 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975922 5.211652 3.837777 0.000000 35 H 13.263186 6.136687 7.332026 4.263156 0.000000 36 H 8.629114 6.780612 5.430800 4.509918 5.818787 37 H 6.600102 10.702228 7.246459 6.963584 10.042273 38 H 4.577257 12.504125 9.267413 8.838229 11.399795 39 H 2.671444 14.637287 11.605960 11.018100 13.107242 40 H 2.674208 13.299228 11.374063 10.289247 11.054634 41 H 4.595268 10.878918 8.945063 7.879075 8.937690 42 H 10.898840 4.583465 3.831372 4.534613 6.143608 43 H 10.716427 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541640 6.332077 4.959925 4.304430 0.000000 41 H 4.109037 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088576 8.495635 10.404728 8.888835 43 H 3.319245 6.071377 7.703018 9.812210 9.057404 41 42 43 41 H 0.000000 42 H 6.523301 0.000000 43 H 6.685857 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168469 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278522822 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2009 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2839 1372. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000923 0.000000082 0.000000278 2 9 -0.000001274 -0.000001448 0.000000644 3 9 -0.000001293 -0.000000016 -0.000000523 4 8 0.000000012 -0.000000133 0.000000084 5 1 0.000000139 -0.000000338 0.000000328 6 7 -0.000000770 0.000000231 -0.000000503 7 7 -0.000001250 0.000000274 -0.000000753 8 7 -0.000000716 0.000000367 -0.000000534 9 7 0.000000433 0.000000123 0.000000079 10 7 0.000001735 0.000000456 0.000000386 11 6 -0.000001341 0.000000234 -0.000000744 12 6 -0.000000566 0.000000291 -0.000000512 13 6 -0.000000446 0.000000408 -0.000000548 14 6 -0.000000342 0.000000025 -0.000000149 15 6 -0.000000823 -0.000000324 -0.000000043 16 6 -0.000000856 -0.000000772 0.000000250 17 6 -0.000001318 -0.000001151 0.000000330 18 6 -0.000001721 -0.000001099 0.000000173 19 6 -0.000001630 -0.000000722 -0.000000041 20 6 -0.000001315 -0.000000404 -0.000000248 21 6 -0.000000202 0.000000075 -0.000000083 22 6 0.000000282 0.000000154 -0.000000023 23 6 0.000001179 0.000000203 0.000000390 24 6 0.000000937 0.000000193 0.000000200 25 6 0.000001099 0.000000221 0.000000267 26 6 0.000001640 0.000000317 0.000000420 27 6 0.000001810 0.000000322 0.000000431 28 6 0.000001427 0.000000380 0.000000325 29 6 0.000000901 0.000000302 0.000000101 30 6 0.000000718 0.000000262 0.000000140 31 6 0.000001591 0.000000394 0.000000313 32 1 -0.000001672 0.000000147 -0.000000807 33 1 -0.000000077 0.000000379 -0.000000335 34 1 -0.000000507 -0.000000773 0.000000402 35 1 -0.000002009 -0.000001409 0.000000292 36 1 -0.000000472 0.000000082 -0.000000281 37 1 0.000001651 0.000000224 0.000000514 38 1 0.000001930 0.000000358 0.000000525 39 1 0.000002211 0.000000429 0.000000572 40 1 0.000000612 0.000000263 0.000000039 41 1 0.000000324 0.000000172 -0.000000002 42 1 -0.000000797 0.000000516 -0.000000733 43 1 -0.000000155 0.000000705 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002211 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000017 Search for a local minimum. Step number 230 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 5.37D-11 DEPred=-5.06D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-4.19571731D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84156 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 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0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.142528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197576 5.351219 7.723073 2 9 0 -0.351436 7.412398 1.488940 3 9 0 2.969390 10.153668 4.811160 4 8 0 2.744492 5.923782 5.048023 5 1 0 1.798205 5.735787 4.992918 6 7 0 5.145896 6.096522 1.610935 7 7 0 4.904100 8.155165 2.515778 8 7 0 4.750339 7.200301 3.458164 9 7 0 1.890975 7.721232 8.747830 10 7 0 -0.116451 9.160987 15.935334 11 6 0 5.139601 7.442887 1.429938 12 6 0 4.892681 5.982989 2.900742 13 6 0 4.428725 7.546253 4.818434 14 6 0 2.933026 7.315287 5.139482 15 6 0 2.023391 8.094938 4.132473 16 6 0 1.200375 7.391787 3.247517 17 6 0 0.433766 8.101284 2.335446 18 6 0 0.406896 9.497978 2.325284 19 6 0 1.252960 10.178783 3.177276 20 6 0 2.057621 9.486815 4.038905 21 6 0 2.582344 7.838042 6.474528 22 6 0 2.215810 7.116936 7.596725 23 6 0 1.756131 5.499255 9.344247 24 6 0 1.640003 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061433 6.429076 12.131484 27 6 0 0.705813 6.899093 13.385343 28 6 0 0.549589 8.275698 13.592405 29 6 0 0.753401 9.173303 12.535711 30 6 0 1.108289 8.692875 11.286395 31 6 0 0.182263 8.764375 14.884825 32 1 0 5.319729 7.913510 0.472844 33 1 0 4.804464 5.067710 3.467807 34 1 0 1.182467 6.309117 3.206029 35 1 0 -0.322579 9.997913 1.688756 36 1 0 2.599805 8.915537 6.602659 37 1 0 1.593516 4.616948 9.948375 38 1 0 1.182707 5.360140 11.993185 39 1 0 0.549814 6.207026 14.205497 40 1 0 0.632132 10.238552 12.699462 41 1 0 1.267567 9.378795 10.462033 42 1 0 4.684204 8.594210 4.960705 43 1 0 5.018552 6.927904 5.499766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043460 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785882 4.439577 4.574098 0.966353 0.000000 6 N 6.826881 5.653943 5.607054 4.196446 4.772313 7 N 6.504100 5.406178 3.606369 4.006899 4.651472 8 N 5.303315 5.472744 3.704693 2.860170 3.635294 9 N 2.600210 7.603635 4.751535 4.200939 4.248525 10 N 9.343997 14.553731 11.586849 11.713157 11.624731 11 C 7.254939 5.491438 4.846732 4.597256 5.174354 12 C 5.560360 5.615795 4.974265 3.037933 3.743540 13 C 4.270027 5.826953 2.988030 2.349843 3.198103 14 C 3.327671 4.911575 2.857538 1.407194 1.950415 15 C 4.522250 3.618553 2.365142 2.464171 2.521243 16 C 5.018858 2.345450 3.633507 2.789473 2.479145 17 C 6.300826 1.344499 4.095220 4.176008 3.810437 18 C 7.038343 2.371536 3.629860 5.064834 4.817270 19 C 6.697906 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631974 4.189151 2.863390 2.976874 23 C 1.686710 8.355106 6.609419 4.428839 4.357956 24 C 2.559288 8.494386 6.074201 4.894456 4.864183 25 C 3.990160 9.714692 7.077528 6.353435 6.299855 26 C 4.678320 10.780856 8.432082 7.298179 7.209896 27 C 6.056614 11.954316 9.446303 8.638191 8.542798 28 C 6.761471 12.167620 9.300132 9.129927 9.053251 29 C 6.313117 11.240667 8.095702 8.401743 8.354750 30 C 5.005044 9.988020 6.893930 7.018712 6.987718 31 C 8.185463 13.474509 10.544047 10.554461 10.470598 32 H 8.299337 5.783223 5.418800 5.614546 6.129818 33 H 4.998353 5.999731 5.571271 2.733757 3.436551 34 H 4.727759 2.553131 4.533223 2.445680 1.975048 35 H 8.022215 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092567 2.208852 3.374674 3.653031 37 H 2.419920 9.119179 7.677192 5.200578 5.084315 38 H 4.389065 10.812239 8.817688 7.140878 7.037307 39 H 6.743096 12.805311 10.473008 9.421049 9.308714 40 H 7.148502 11.603032 8.227714 9.034590 9.001413 41 H 4.958647 9.327608 5.952225 6.590138 6.592746 42 H 4.932645 6.229567 2.322683 3.301710 4.062094 43 H 3.922619 6.719987 3.883142 2.526595 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010584 6.935826 6.035552 0.000000 10 N 15.565078 14.363221 13.535498 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798541 14.321022 13 C 3.592228 2.428781 1.439948 4.680913 12.118229 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483510 3.303910 2.948104 4.632354 12.042546 16 C 4.463546 3.851722 3.561359 5.553279 12.878075 17 C 5.171862 4.474294 4.550282 6.586848 13.652204 18 C 5.876931 4.697263 5.042641 6.827035 13.624277 19 C 5.854335 4.226516 4.602381 6.121902 12.871645 20 C 5.189082 3.492227 3.579963 5.031801 12.097842 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853707 1.340050 8.896628 23 C 8.464712 7.974431 6.819443 2.304578 7.768995 24 C 8.872234 8.023577 7.007086 1.339337 6.856052 25 C 10.294591 9.331481 8.370360 2.436388 5.385378 26 C 11.290500 10.497965 9.456706 3.715767 4.829081 27 C 12.609328 11.719675 10.723703 4.856651 3.506385 28 C 13.016546 11.902435 11.022958 5.057337 2.591653 29 C 12.170099 10.893299 10.112868 4.213149 3.509165 30 C 10.800826 9.571887 8.762049 2.828604 4.830296 31 C 14.420515 13.253686 12.404927 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588493 14.014620 34 H 4.277651 4.211282 3.686122 5.762604 13.109369 35 H 6.717971 5.603380 6.057387 7.740389 14.272629 36 H 6.272698 4.752951 4.177880 2.555496 9.723020 37 H 9.182672 8.872567 7.665643 3.341612 7.708175 38 H 11.137336 10.558512 9.431902 4.075381 5.628036 39 H 13.407430 12.625553 11.581717 5.820453 3.487425 40 H 12.668304 11.238222 10.563720 4.851493 3.491760 41 H 10.205718 8.824092 8.119711 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786076 11.992081 43 H 3.978746 3.228537 2.077084 4.578321 11.842973 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769658 2.560709 1.565043 0.000000 16 C 4.338629 3.967126 3.593589 2.566605 1.398186 17 C 4.837180 4.968768 4.736347 3.837539 2.399219 18 C 5.236749 5.727876 5.118607 4.366369 2.801340 19 C 5.064020 5.561361 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523018 3.577738 2.567447 3.604796 23 C 8.823936 7.182666 5.640562 4.728964 5.828514 24 C 9.024812 7.610189 5.689053 4.789557 5.745719 25 C 10.388014 9.035294 7.007979 6.158270 7.019679 26 C 11.497058 10.004202 8.128188 7.292209 8.227066 27 C 12.762676 11.326781 9.363270 8.551486 9.422402 28 C 13.026411 11.765654 9.620933 8.834878 9.575754 29 C 12.065292 10.961039 8.701245 7.931405 8.566804 30 C 10.722111 9.590844 7.360337 6.558349 7.236956 31 C 14.399843 13.173549 10.993111 10.229284 10.929362 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483174 3.737011 3.829954 2.795546 2.180507 35 H 6.035773 6.692344 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665981 37 H 9.650099 7.900614 6.552522 5.674572 6.790134 38 H 11.470703 9.839938 8.172685 7.338900 8.365205 39 H 13.631155 12.112315 10.244825 9.439310 10.353813 40 H 12.455328 11.501175 9.152771 8.425728 8.940021 41 H 10.015943 9.046882 6.723195 5.946542 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538726 4.670940 4.970330 4.256547 2.987649 22 C 4.474624 5.641425 6.060497 5.462006 4.277784 23 C 6.407859 7.592265 8.189997 7.757750 6.643657 24 C 6.517470 7.594289 7.959665 7.360602 6.286520 25 C 7.820774 8.806685 9.051018 8.393183 7.398455 26 C 8.937057 9.957540 10.296025 9.709522 8.708156 27 C 10.161834 11.118431 11.365230 10.735938 9.791813 28 C 10.402958 11.258906 11.334123 10.610908 9.747324 29 C 9.468058 10.261422 10.221462 9.425542 8.602034 30 C 8.144008 8.995802 9.024502 8.245402 7.352393 31 C 11.762121 12.569401 12.582952 11.841184 11.030542 32 H 4.994004 5.232320 5.484341 5.383681 5.082660 33 H 4.294102 5.439468 6.345962 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841903 3.891405 2.682006 37 H 7.263319 8.452355 9.129296 8.769137 7.671560 38 H 8.978564 10.067110 10.544757 10.047114 9.003638 39 H 11.041024 12.020807 12.328433 11.742697 10.788424 40 H 9.887681 10.583955 10.403016 9.542590 8.809221 41 H 7.483445 8.268535 8.183009 7.328565 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552819 1.470927 0.000000 26 C 6.024907 4.729669 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415377 6.329866 5.216438 4.264430 2.793727 29 C 6.470386 5.546248 4.968856 3.756113 2.421038 30 C 5.104669 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743757 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860509 10.016239 11.359708 33 H 4.653271 5.286627 6.634087 7.234619 8.680100 34 H 3.870446 4.582421 6.217932 6.558620 7.926476 35 H 6.000603 7.046102 9.119512 8.855530 9.882838 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209232 4.845874 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950941 6.187928 5.914539 4.624443 3.405366 41 H 4.472444 3.771626 4.066813 2.666870 2.148453 42 H 2.698381 3.901782 6.112920 5.920508 7.114290 43 H 2.777341 3.505472 5.240654 5.412073 6.726016 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500420 13.749542 13.964537 12.959598 11.630843 33 H 9.535350 10.886250 11.441269 10.746808 9.377305 34 H 8.927081 10.207532 10.589843 9.768859 8.424970 35 H 11.122169 12.143741 12.059169 10.931338 9.791077 36 H 6.254356 7.325166 7.312272 6.219063 4.920526 37 H 2.886674 4.220066 5.268319 5.306644 4.317282 38 H 1.084647 2.129298 3.385088 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320597 9.469717 9.576154 8.553787 7.267135 43 H 7.738688 8.987929 9.342322 8.528649 7.203496 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859952 4.163398 0.000000 34 H 11.975933 5.211652 3.837770 0.000000 35 H 13.263209 6.136678 7.332019 4.263156 0.000000 36 H 8.629115 6.780611 5.430800 4.509919 5.818790 37 H 6.600100 10.702228 7.246457 6.963593 10.042287 38 H 4.577257 12.504116 9.267400 8.838250 11.399829 39 H 2.671444 14.637279 11.605950 11.018120 13.107277 40 H 2.674208 13.299232 11.374068 10.289247 11.054639 41 H 4.595268 10.878923 8.945071 7.879071 8.937688 42 H 10.898833 4.583464 3.831372 4.534612 6.143608 43 H 10.716419 5.131479 2.763153 4.512170 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611110 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541645 6.332075 4.959925 4.304430 0.000000 41 H 4.109042 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088570 8.495614 10.404711 8.888842 43 H 3.319246 6.071368 7.702992 9.812188 9.057411 41 42 43 41 H 0.000000 42 H 6.523311 0.000000 43 H 6.685869 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277240063 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000021 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2427 2029. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2498 1710. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000850 0.000000130 0.000000265 2 9 -0.000001275 -0.000001448 0.000000635 3 9 -0.000001305 -0.000000031 -0.000000532 4 8 0.000000073 -0.000000017 0.000000054 5 1 0.000000062 -0.000000363 0.000000320 6 7 -0.000000898 0.000000243 -0.000000555 7 7 -0.000001248 0.000000290 -0.000000746 8 7 -0.000000732 0.000000336 -0.000000619 9 7 0.000000393 0.000000169 0.000000021 10 7 0.000001731 0.000000443 0.000000349 11 6 -0.000001271 0.000000201 -0.000000683 12 6 -0.000000444 0.000000333 -0.000000447 13 6 -0.000000541 0.000000437 -0.000000551 14 6 -0.000000354 0.000000014 -0.000000144 15 6 -0.000000839 -0.000000431 -0.000000020 16 6 -0.000000822 -0.000000748 0.000000276 17 6 -0.000001257 -0.000001073 0.000000368 18 6 -0.000001689 -0.000001112 0.000000204 19 6 -0.000001748 -0.000000773 -0.000000143 20 6 -0.000001245 -0.000000381 -0.000000184 21 6 -0.000000168 0.000000066 -0.000000178 22 6 0.000000336 0.000000074 0.000000098 23 6 0.000001267 0.000000171 0.000000348 24 6 0.000000906 0.000000197 0.000000247 25 6 0.000001102 0.000000276 0.000000246 26 6 0.000001625 0.000000329 0.000000413 27 6 0.000001785 0.000000416 0.000000456 28 6 0.000001427 0.000000341 0.000000312 29 6 0.000000896 0.000000263 0.000000180 30 6 0.000000753 0.000000210 0.000000105 31 6 0.000001607 0.000000402 0.000000332 32 1 -0.000001679 0.000000146 -0.000000817 33 1 -0.000000077 0.000000360 -0.000000324 34 1 -0.000000525 -0.000000764 0.000000402 35 1 -0.000002011 -0.000001418 0.000000316 36 1 -0.000000483 0.000000102 -0.000000270 37 1 0.000001644 0.000000199 0.000000517 38 1 0.000001917 0.000000333 0.000000519 39 1 0.000002204 0.000000431 0.000000567 40 1 0.000000616 0.000000267 0.000000041 41 1 0.000000329 0.000000179 -0.000000010 42 1 -0.000000772 0.000000524 -0.000000753 43 1 -0.000000136 0.000000678 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000773 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 0.000000013 Search for a local minimum. Step number 231 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -4.46D-11 DEPred=-2.14D-12 R= 2.08D+01 Trust test= 2.08D+01 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.70474577D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 -0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 -0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84156 -0.00000 0.00000 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-0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 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0.05688 D81 0.06756 -0.00000 0.00000 -0.00002 -0.00002 0.06754 D82 -3.07371 -0.00000 0.00000 -0.00002 -0.00002 -3.07373 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00778 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.644621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197585 5.351219 7.723074 2 9 0 -0.351444 7.412389 1.488954 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744503 5.923782 5.048024 5 1 0 1.798217 5.735785 4.992919 6 7 0 5.145897 6.096525 1.610931 7 7 0 4.904096 8.155168 2.515772 8 7 0 4.750341 7.200305 3.458160 9 7 0 1.890980 7.721232 8.747829 10 7 0 -0.116462 9.160990 15.935329 11 6 0 5.139596 7.442890 1.429932 12 6 0 4.892687 5.982993 2.900739 13 6 0 4.428731 7.546258 4.818430 14 6 0 2.933033 7.315287 5.139482 15 6 0 2.023391 8.094936 4.132477 16 6 0 1.200374 7.391783 3.247524 17 6 0 0.433759 8.101277 2.335456 18 6 0 0.406885 9.497972 2.325295 19 6 0 1.252950 10.178779 3.177283 20 6 0 2.057617 9.486813 4.038908 21 6 0 2.582352 7.838042 6.474528 22 6 0 2.215818 7.116936 7.596726 23 6 0 1.756138 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061408 6.429075 12.131476 27 6 0 0.705785 6.899093 13.385335 28 6 0 0.549584 8.275699 13.592401 29 6 0 0.753421 9.173305 12.535713 30 6 0 1.108312 8.692877 11.286398 31 6 0 0.182255 8.764377 14.884820 32 1 0 5.319719 7.913511 0.472836 33 1 0 4.804475 5.067714 3.467806 34 1 0 1.182468 6.309113 3.206036 35 1 0 -0.322595 9.997905 1.688771 36 1 0 2.599811 8.915537 6.602660 37 1 0 1.593524 4.616947 9.948375 38 1 0 1.182663 5.360137 11.993174 39 1 0 0.549766 6.207024 14.205484 40 1 0 0.632169 10.238556 12.699468 41 1 0 1.267609 9.378798 10.462040 42 1 0 4.684206 8.594216 4.960699 43 1 0 5.018561 6.927912 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043452 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653949 5.607055 4.196444 4.772310 7 N 6.504101 5.406180 3.606369 4.006898 4.651469 8 N 5.303318 5.472748 3.704694 2.860169 3.635292 9 N 2.600210 7.603626 4.751535 4.200939 4.248524 10 N 9.343998 14.553713 11.586847 11.713157 11.624730 11 C 7.254939 5.491442 4.846733 4.597254 5.174350 12 C 5.560362 5.615801 4.974265 3.037932 3.743538 13 C 4.270031 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522247 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633507 2.789473 2.479143 17 C 6.300819 1.344499 4.095220 4.176008 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631968 4.189152 2.863390 2.976873 23 C 1.686710 8.355095 6.609419 4.428839 4.357954 24 C 2.559289 8.494375 6.074201 4.894456 4.864182 25 C 3.990160 9.714679 7.077527 6.353435 6.299853 26 C 4.678321 10.780832 8.432083 7.298180 7.209891 27 C 6.056614 11.954291 9.446303 8.638192 8.542794 28 C 6.761471 12.167604 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095700 8.401743 8.354752 30 C 5.005045 9.988015 6.893927 7.018712 6.987720 31 C 8.185463 13.474492 10.544045 10.554461 10.470597 32 H 8.299338 5.783226 5.418801 5.614544 6.129814 33 H 4.998355 5.999738 5.571272 2.733756 3.436550 34 H 4.727753 2.553131 4.533223 2.445680 1.975045 35 H 8.022207 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119167 7.677192 5.200578 5.084313 38 H 4.389066 10.812209 8.817690 7.140879 7.037299 39 H 6.743096 12.805281 10.473009 9.421049 9.308708 40 H 7.148502 11.603032 8.227710 9.034590 9.001417 41 H 4.958647 9.327613 5.952221 6.590138 6.592752 42 H 4.932650 6.229567 2.322682 3.301710 4.062094 43 H 3.922625 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187932 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565081 14.363224 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369096 15 C 4.483512 3.303910 2.948105 4.632350 12.042539 16 C 4.463550 3.851724 3.561362 5.553272 12.878064 17 C 5.171867 4.474296 4.550285 6.586840 13.652189 18 C 5.876937 4.697266 5.042645 6.827026 13.624260 19 C 5.854339 4.226519 4.602384 6.121895 12.871632 20 C 5.189084 3.492229 3.579965 5.031798 12.097835 21 C 5.767081 4.600307 3.769001 2.378978 9.926758 22 C 6.742131 5.841306 4.853709 1.340050 8.896628 23 C 8.464713 7.974434 6.819446 2.304577 7.768996 24 C 8.872235 8.023580 7.007090 1.339337 6.856053 25 C 10.294593 9.331484 8.370364 2.436388 5.385378 26 C 11.290505 10.497972 9.456714 3.715767 4.829081 27 C 12.609334 11.719682 10.723711 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893298 10.112867 4.213148 3.509165 30 C 10.800824 9.571886 8.762047 2.828603 4.830296 31 C 14.420517 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014622 34 H 4.277654 4.211283 3.686124 5.762598 13.109359 35 H 6.717978 5.603384 6.057391 7.740379 14.272608 36 H 6.272698 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872570 7.665646 3.341613 7.708177 38 H 11.137345 10.558524 9.431915 4.075383 5.628036 39 H 13.407438 12.625563 11.581728 5.820453 3.487425 40 H 12.668299 11.238218 10.563716 4.851492 3.491760 41 H 10.205713 8.824086 8.119705 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992087 43 H 3.978746 3.228538 2.077084 4.578326 11.842980 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968773 4.736348 3.837539 2.399219 18 C 5.236754 5.727882 5.118608 4.366369 2.801340 19 C 5.064024 5.561365 4.439494 3.856486 2.418341 20 C 4.525812 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577741 2.567447 3.604793 23 C 8.823938 7.182669 5.640567 4.728964 5.828510 24 C 9.024814 7.610191 5.689058 4.789557 5.745715 25 C 10.388016 9.035297 7.007983 6.158270 7.019673 26 C 11.497064 10.004209 8.128198 7.292210 8.227059 27 C 12.762682 11.326788 9.363280 8.551487 9.422394 28 C 13.026413 11.765657 9.620938 8.834877 9.575748 29 C 12.065290 10.961037 8.701244 7.931404 8.566801 30 C 10.722110 9.590841 7.360335 6.558348 7.236953 31 C 14.399846 13.173551 10.993115 10.229284 10.929356 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483175 3.737015 3.829956 2.795546 2.180507 35 H 6.035780 6.692351 6.195194 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552526 5.674573 6.790130 38 H 11.470713 9.839949 8.172701 7.338903 8.365196 39 H 13.631164 12.112324 10.244838 9.439311 10.353804 40 H 12.455323 11.501170 9.152765 8.425726 8.940019 41 H 10.015937 9.046876 6.723187 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474620 5.641420 6.060491 5.462002 4.277781 23 C 6.407852 7.592256 8.189988 7.757743 6.643653 24 C 6.517462 7.594279 7.959654 7.360595 6.286516 25 C 7.820765 8.806673 9.051006 8.393174 7.398449 26 C 8.937042 9.957520 10.296005 9.709508 8.708149 27 C 10.161819 11.118411 11.365210 10.735923 9.791805 28 C 10.402948 11.258892 11.334107 10.610896 9.747317 29 C 9.468054 10.261416 10.221454 9.425535 8.602029 30 C 8.144005 8.995797 9.024497 8.245397 7.352389 31 C 11.762110 12.569387 12.582936 11.841171 11.030535 32 H 4.994006 5.232323 5.484346 5.383686 5.082662 33 H 4.294107 5.439474 6.345968 6.230627 5.234484 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854259 4.841901 3.891403 2.682006 37 H 7.263311 8.452346 9.129286 8.769130 7.671557 38 H 8.978546 10.067086 10.544732 10.047098 9.003630 39 H 11.041007 12.020782 12.328408 11.742679 10.788415 40 H 9.887680 10.583953 10.403013 9.542586 8.809218 41 H 7.483448 8.268539 8.183011 7.328565 6.472435 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860510 10.016241 11.359710 33 H 4.653271 5.286627 6.634089 7.234621 8.680103 34 H 3.870445 4.582417 6.217925 6.558613 7.926467 35 H 6.000600 7.046095 9.119501 8.855517 9.882823 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209234 4.845875 2.713861 2.746347 2.166696 39 H 8.158388 6.875999 5.058448 4.652970 3.404579 40 H 6.950939 6.187927 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112926 5.920514 7.114296 43 H 2.777341 3.505475 5.240662 5.412080 6.726023 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500426 13.749547 13.964539 12.959597 11.630841 33 H 9.535357 10.886256 11.441271 10.746806 9.377303 34 H 8.927067 10.207518 10.589834 9.768856 8.424967 35 H 11.122145 12.143715 12.059150 10.931328 9.791070 36 H 6.254357 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320610 9.469729 9.576160 8.553786 7.267133 43 H 7.738704 8.987944 9.342329 8.528648 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975923 5.211653 3.837776 0.000000 35 H 13.263189 6.136685 7.332025 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702229 7.246459 6.963585 10.042275 38 H 4.577257 12.504124 9.267412 8.838232 11.399799 39 H 2.671444 14.637287 11.605960 11.018102 13.107246 40 H 2.674208 13.299228 11.374063 10.289247 11.054635 41 H 4.595268 10.878918 8.945064 7.879074 8.937690 42 H 10.898839 4.583465 3.831372 4.534613 6.143608 43 H 10.716426 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611113 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541641 6.332077 4.959925 4.304430 0.000000 41 H 4.109038 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495633 10.404726 8.888836 43 H 3.319245 6.071376 7.703015 9.812207 9.057404 41 42 43 41 H 0.000000 42 H 6.523302 0.000000 43 H 6.685858 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278373595 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.33D-15 for 2880. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1769 1267. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2880. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1711 222. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000906 0.000000094 0.000000277 2 9 -0.000001272 -0.000001446 0.000000646 3 9 -0.000001287 -0.000000014 -0.000000516 4 8 0.000000028 -0.000000099 0.000000079 5 1 0.000000122 -0.000000344 0.000000327 6 7 -0.000000800 0.000000235 -0.000000527 7 7 -0.000001249 0.000000272 -0.000000747 8 7 -0.000000726 0.000000363 -0.000000544 9 7 0.000000428 0.000000134 0.000000070 10 7 0.000001735 0.000000452 0.000000375 11 6 -0.000001322 0.000000217 -0.000000733 12 6 -0.000000535 0.000000309 -0.000000497 13 6 -0.000000464 0.000000415 -0.000000547 14 6 -0.000000345 0.000000012 -0.000000158 15 6 -0.000000834 -0.000000354 -0.000000041 16 6 -0.000000851 -0.000000763 0.000000249 17 6 -0.000001295 -0.000001132 0.000000347 18 6 -0.000001713 -0.000001106 0.000000182 19 6 -0.000001660 -0.000000736 -0.000000070 20 6 -0.000001308 -0.000000401 -0.000000238 21 6 -0.000000195 0.000000076 -0.000000097 22 6 0.000000290 0.000000134 0.000000002 23 6 0.000001200 0.000000192 0.000000380 24 6 0.000000926 0.000000196 0.000000202 25 6 0.000001100 0.000000232 0.000000264 26 6 0.000001636 0.000000318 0.000000424 27 6 0.000001804 0.000000346 0.000000436 28 6 0.000001428 0.000000369 0.000000316 29 6 0.000000898 0.000000292 0.000000122 30 6 0.000000724 0.000000256 0.000000135 31 6 0.000001595 0.000000398 0.000000319 32 1 -0.000001674 0.000000147 -0.000000810 33 1 -0.000000077 0.000000375 -0.000000332 34 1 -0.000000512 -0.000000767 0.000000402 35 1 -0.000002011 -0.000001412 0.000000296 36 1 -0.000000474 0.000000086 -0.000000278 37 1 0.000001651 0.000000218 0.000000514 38 1 0.000001928 0.000000353 0.000000524 39 1 0.000002210 0.000000430 0.000000570 40 1 0.000000614 0.000000262 0.000000039 41 1 0.000000326 0.000000174 -0.000000003 42 1 -0.000000792 0.000000516 -0.000000737 43 1 -0.000000152 0.000000699 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002210 RMS 0.000000773 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 0.000000010 Search for a local minimum. Step number 232 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 9.09D-13 DEPred=-1.64D-12 R=-5.53D-01 Trust test=-5.53D-01 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.63008625D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58582 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 -0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 -0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 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0.00002 0.00002 0.06756 D82 -3.07373 0.00000 0.00000 0.00001 0.00001 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 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 0.000011 0.000004 NO Predicted change in Energy=-8.590310D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197578 5.351219 7.723073 2 9 0 -0.351438 7.412395 1.488944 3 9 0 2.969389 10.153668 4.811160 4 8 0 2.744495 5.923782 5.048024 5 1 0 1.798209 5.735786 4.992918 6 7 0 5.145897 6.096524 1.610934 7 7 0 4.904099 8.155166 2.515777 8 7 0 4.750340 7.200302 3.458163 9 7 0 1.890977 7.721232 8.747830 10 7 0 -0.116454 9.160988 15.935333 11 6 0 5.139600 7.442889 1.429937 12 6 0 4.892683 5.982990 2.900741 13 6 0 4.428727 7.546254 4.818433 14 6 0 2.933027 7.315287 5.139482 15 6 0 2.023391 8.094938 4.132474 16 6 0 1.200375 7.391786 3.247519 17 6 0 0.433765 8.101282 2.335448 18 6 0 0.406893 9.497976 2.325287 19 6 0 1.252957 10.178782 3.177278 20 6 0 2.057620 9.486814 4.038906 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061426 6.429076 12.131482 27 6 0 0.705805 6.899093 13.385341 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753407 9.173304 12.535711 30 6 0 1.108296 8.692876 11.286396 31 6 0 0.182261 8.764375 14.884823 32 1 0 5.319726 7.913511 0.472842 33 1 0 4.804467 5.067711 3.467806 34 1 0 1.182467 6.309116 3.206031 35 1 0 -0.322583 9.997911 1.688759 36 1 0 2.599806 8.915537 6.602659 37 1 0 1.593518 4.616948 9.948375 38 1 0 1.182694 5.360139 11.993182 39 1 0 0.549800 6.207025 14.205493 40 1 0 0.632143 10.238553 12.699464 41 1 0 1.267579 9.378796 10.462035 42 1 0 4.684204 8.594212 4.960704 43 1 0 5.018555 6.927906 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653944 5.607054 4.196445 4.772313 7 N 6.504100 5.406178 3.606369 4.006899 4.651472 8 N 5.303316 5.472745 3.704693 2.860170 3.635293 9 N 2.600210 7.603633 4.751535 4.200939 4.248524 10 N 9.343997 14.553727 11.586849 11.713157 11.624731 11 C 7.254939 5.491439 4.846732 4.597256 5.174353 12 C 5.560361 5.615796 4.974265 3.037933 3.743539 13 C 4.270028 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300824 1.344499 4.095220 4.176008 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881536 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631973 4.189152 2.863390 2.976874 23 C 1.686710 8.355103 6.609419 4.428839 4.357956 24 C 2.559288 8.494384 6.074201 4.894456 4.864183 25 C 3.990160 9.714689 7.077528 6.353435 6.299854 26 C 4.678320 10.780849 8.432082 7.298179 7.209895 27 C 6.056614 11.954309 9.446303 8.638191 8.542797 28 C 6.761471 12.167616 9.300132 9.129927 9.053251 29 C 6.313117 11.240665 8.095702 8.401743 8.354751 30 C 5.005044 9.988019 6.893929 7.018712 6.987719 31 C 8.185463 13.474505 10.544046 10.554461 10.470598 32 H 8.299338 5.783224 5.418800 5.614546 6.129817 33 H 4.998354 5.999733 5.571271 2.733757 3.436550 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022213 2.593386 4.539904 6.106566 5.794905 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119176 7.677192 5.200578 5.084314 38 H 4.389065 10.812231 8.817689 7.140878 7.037305 39 H 6.743096 12.805303 10.473008 9.421049 9.308712 40 H 7.148502 11.603033 8.227713 9.034590 9.001414 41 H 4.958647 9.327610 5.952224 6.590138 6.592748 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922620 6.719988 3.883142 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935827 6.035553 0.000000 10 N 15.565079 14.363221 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523675 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483511 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878072 17 C 5.171863 4.474295 4.550283 6.586846 13.652201 18 C 5.876932 4.697263 5.042642 6.827033 13.624273 19 C 5.854335 4.226516 4.602382 6.121900 12.871642 20 C 5.189082 3.492228 3.579964 5.031800 12.097840 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742131 5.841305 4.853707 1.340050 8.896628 23 C 8.464713 7.974432 6.819444 2.304578 7.768995 24 C 8.872234 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331481 8.370361 2.436388 5.385378 26 C 11.290501 10.497967 9.456708 3.715767 4.829081 27 C 12.609330 11.719677 10.723705 4.856651 3.506385 28 C 13.016547 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893298 10.112868 4.213149 3.509165 30 C 10.800825 9.571887 8.762048 2.828604 4.830296 31 C 14.420515 13.253687 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588493 14.014621 34 H 4.277652 4.211282 3.686122 5.762603 13.109367 35 H 6.717972 5.603381 6.057388 7.740387 14.272624 36 H 6.272698 4.752951 4.177880 2.555496 9.723020 37 H 9.182672 8.872568 7.665644 3.341613 7.708175 38 H 11.137339 10.558515 9.431906 4.075382 5.628036 39 H 13.407432 12.625555 11.581720 5.820453 3.487425 40 H 12.668302 11.238220 10.563719 4.851493 3.491760 41 H 10.205717 8.824090 8.119709 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992082 43 H 3.978746 3.228537 2.077084 4.578322 11.842974 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259942 1.547105 0.000000 15 C 4.176079 3.769659 2.560710 1.565043 0.000000 16 C 4.338629 3.967127 3.593589 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837539 2.399219 18 C 5.236750 5.727877 5.118607 4.366369 2.801340 19 C 5.064020 5.561361 4.439493 3.856486 2.418341 20 C 4.525810 4.648633 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182667 5.640564 4.728964 5.828513 24 C 9.024813 7.610190 5.689054 4.789557 5.745718 25 C 10.388014 9.035295 7.007980 6.158270 7.019677 26 C 11.497059 10.004204 8.128191 7.292209 8.227064 27 C 12.762677 11.326783 9.363273 8.551487 9.422400 28 C 13.026411 11.765655 9.620934 8.834877 9.575753 29 C 12.065291 10.961038 8.701245 7.931405 8.566804 30 C 10.722111 9.590843 7.360336 6.558349 7.236955 31 C 14.399844 13.173549 10.993112 10.229284 10.929360 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164165 34 H 4.483174 3.737012 3.829955 2.795546 2.180507 35 H 6.035774 6.692345 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900614 6.552523 5.674573 6.790133 38 H 11.470706 9.839941 8.172690 7.338901 8.365203 39 H 13.631158 12.112318 10.244829 9.439310 10.353811 40 H 12.455326 11.501173 9.152769 8.425727 8.940021 41 H 10.015941 9.046880 6.723192 5.946542 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670940 4.970329 4.256547 2.987648 22 C 4.474623 5.641424 6.060495 5.462005 4.277783 23 C 6.407857 7.592263 8.189995 7.757748 6.643656 24 C 6.517468 7.594286 7.959662 7.360600 6.286519 25 C 7.820772 8.806682 9.051015 8.393181 7.398453 26 C 8.937053 9.957535 10.296019 9.709518 8.708154 27 C 10.161830 11.118426 11.365225 10.735934 9.791811 28 C 10.402955 11.258902 11.334119 10.610905 9.747322 29 C 9.468057 10.261421 10.221460 9.425541 8.602033 30 C 8.144008 8.995801 9.024501 8.245401 7.352392 31 C 11.762118 12.569398 12.582948 11.841181 11.030540 32 H 4.994004 5.232321 5.484342 5.383682 5.082660 33 H 4.294103 5.439469 6.345963 6.230623 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891404 2.682006 37 H 7.263317 8.452353 9.129293 8.769136 7.671560 38 H 8.978559 10.067104 10.544750 10.047110 9.003636 39 H 11.041020 12.020800 12.328426 11.742692 10.788422 40 H 9.887682 10.583955 10.403016 9.542589 8.809221 41 H 7.483447 8.268537 8.183010 7.328566 6.472436 42 H 4.064222 5.020078 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860510 10.016240 11.359708 33 H 4.653271 5.286627 6.634088 7.234620 8.680101 34 H 3.870446 4.582420 6.217930 6.558618 7.926474 35 H 6.000602 7.046100 9.119509 8.855527 9.882834 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158387 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698382 3.901783 6.112921 5.920509 7.114292 43 H 2.777341 3.505473 5.240656 5.412075 6.726018 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749543 13.964537 12.959597 11.630843 33 H 9.535352 10.886252 11.441270 10.746808 9.377304 34 H 8.927077 10.207528 10.589841 9.768859 8.424969 35 H 11.122163 12.143734 12.059165 10.931336 9.791076 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268319 5.306644 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320600 9.469720 9.576155 8.553786 7.267134 43 H 7.738693 8.987933 9.342324 8.528648 7.203495 31 32 33 34 35 31 C 0.000000 32 H 15.323927 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975930 5.211652 3.837772 0.000000 35 H 13.263204 6.136679 7.332020 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818789 37 H 6.600100 10.702228 7.246458 6.963591 10.042284 38 H 4.577257 12.504118 9.267404 8.838245 11.399821 39 H 2.671444 14.637281 11.605953 11.018115 13.107269 40 H 2.674208 13.299231 11.374067 10.289247 11.054639 41 H 4.595268 10.878921 8.945069 7.879072 8.937689 42 H 10.898835 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512171 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088571 8.495619 10.404715 8.888839 43 H 3.319246 6.071370 7.702998 9.812194 9.057409 41 42 43 41 H 0.000000 42 H 6.523308 0.000000 43 H 6.685866 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168472 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277534128 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.chk" B after Tr= -0.000013 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2118. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3462 1166. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2118. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1934 13. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000853 0.000000139 0.000000298 2 9 -0.000001282 -0.000001457 0.000000626 3 9 -0.000001288 -0.000000012 -0.000000516 4 8 0.000000050 -0.000000029 0.000000061 5 1 0.000000083 -0.000000362 0.000000318 6 7 -0.000000877 0.000000232 -0.000000553 7 7 -0.000001251 0.000000277 -0.000000733 8 7 -0.000000727 0.000000337 -0.000000620 9 7 0.000000404 0.000000134 0.000000006 10 7 0.000001729 0.000000447 0.000000361 11 6 -0.000001282 0.000000215 -0.000000696 12 6 -0.000000466 0.000000337 -0.000000435 13 6 -0.000000519 0.000000431 -0.000000544 14 6 -0.000000363 0.000000030 -0.000000115 15 6 -0.000000827 -0.000000459 -0.000000016 16 6 -0.000000816 -0.000000734 0.000000279 17 6 -0.000001268 -0.000001112 0.000000372 18 6 -0.000001737 -0.000001194 0.000000154 19 6 -0.000001725 -0.000000560 -0.000000125 20 6 -0.000001233 -0.000000485 -0.000000169 21 6 -0.000000186 0.000000053 -0.000000135 22 6 0.000000337 0.000000105 0.000000066 23 6 0.000001263 0.000000167 0.000000319 24 6 0.000000917 0.000000217 0.000000218 25 6 0.000001102 0.000000268 0.000000248 26 6 0.000001620 0.000000318 0.000000440 27 6 0.000001779 0.000000465 0.000000466 28 6 0.000001418 0.000000356 0.000000344 29 6 0.000000888 0.000000232 0.000000218 30 6 0.000000743 0.000000241 0.000000123 31 6 0.000001633 0.000000365 0.000000232 32 1 -0.000001678 0.000000147 -0.000000821 33 1 -0.000000076 0.000000365 -0.000000329 34 1 -0.000000524 -0.000000761 0.000000401 35 1 -0.000002018 -0.000001404 0.000000307 36 1 -0.000000480 0.000000077 -0.000000276 37 1 0.000001645 0.000000210 0.000000514 38 1 0.000001914 0.000000335 0.000000515 39 1 0.000002203 0.000000433 0.000000550 40 1 0.000000624 0.000000256 0.000000032 41 1 0.000000335 0.000000175 -0.000000010 42 1 -0.000000775 0.000000516 -0.000000753 43 1 -0.000000142 0.000000688 -0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002203 RMS 0.000000773 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 0.000000021 Search for a local minimum. Step number 233 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 Trust test= 0.00D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-5.64889031D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58582 0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 -0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 -0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 -0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58327 R31 2.61416 -0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 -0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 -0.00000 -0.00000 2.70177 R44 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 -0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 -0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 -0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83762 0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 A27 2.09307 -0.00000 0.00000 0.00000 0.00000 2.09307 A28 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A29 2.06419 0.00000 0.00000 -0.00000 -0.00000 2.06419 A30 2.07647 0.00000 0.00000 -0.00000 -0.00000 2.07647 A31 2.13699 -0.00000 0.00000 0.00000 0.00000 2.13699 A32 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A33 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 A34 2.09030 -0.00000 0.00000 -0.00000 -0.00000 2.09030 A35 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 A37 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 A38 2.14677 -0.00000 0.00000 -0.00000 -0.00000 2.14677 A39 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09584 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 -0.00000 0.00000 0.00000 0.00000 2.22948 A44 2.04274 0.00000 0.00000 -0.00000 -0.00000 2.04274 A45 2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 0.00000 0.00000 0.00000 0.00000 -2.86810 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 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0.00000 1.02222 D45 0.09492 -0.00000 0.00000 -0.00001 -0.00001 0.09491 D46 -3.03436 -0.00000 0.00000 -0.00000 -0.00000 -3.03436 D47 -1.95968 -0.00000 0.00000 -0.00001 -0.00001 -1.95968 D48 1.19423 -0.00000 0.00000 -0.00000 -0.00000 1.19423 D49 2.22541 -0.00000 0.00000 -0.00001 -0.00001 2.22540 D50 -0.90386 -0.00000 0.00000 -0.00000 -0.00000 -0.90387 D51 -3.10682 -0.00000 0.00000 -0.00000 -0.00000 -3.10682 D52 -0.03107 -0.00000 0.00000 -0.00000 -0.00000 -0.03107 D53 -0.02302 -0.00000 0.00000 0.00000 0.00000 -0.02302 D54 3.05273 0.00000 0.00000 0.00000 0.00000 3.05273 D55 0.05927 0.00000 0.00000 0.00000 0.00000 0.05927 D56 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D57 -3.02344 -0.00000 0.00000 0.00000 0.00000 -3.02344 D58 0.07656 0.00000 0.00000 0.00000 0.00000 0.07656 D59 3.13971 0.00000 0.00000 -0.00000 -0.00000 3.13971 D60 -0.06140 -0.00000 0.00000 -0.00000 -0.00000 -0.06140 D61 0.06133 -0.00000 0.00000 -0.00000 -0.00000 0.06133 D62 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D64 0.09636 0.00000 0.00000 0.00000 0.00000 0.09636 D65 0.09379 0.00000 0.00000 0.00000 0.00000 0.09379 D66 -2.98489 0.00000 0.00000 0.00000 0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 -0.00000 -0.00000 -0.04026 D68 3.03535 -0.00000 0.00000 -0.00000 -0.00000 3.03535 D69 3.05451 0.00000 0.00000 -0.00000 -0.00000 3.05451 D70 -0.04451 -0.00000 0.00000 -0.00000 -0.00000 -0.04451 D71 0.08477 -0.00000 0.00000 0.00000 0.00000 0.08478 D72 -3.11468 0.00000 0.00000 0.00000 0.00000 -3.11467 D73 -3.06895 -0.00000 0.00000 -0.00000 -0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D75 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D76 3.13654 -0.00000 0.00000 -0.00000 -0.00000 3.13654 D77 -3.12866 0.00000 0.00000 -0.00000 -0.00000 -3.12867 D78 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D79 -3.08502 -0.00000 0.00000 -0.00003 -0.00003 -3.08504 D80 0.05689 -0.00000 0.00000 -0.00003 -0.00003 0.05687 D81 0.06756 -0.00000 0.00000 -0.00003 -0.00003 0.06753 D82 -3.07372 -0.00000 0.00000 -0.00003 -0.00003 -3.07375 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.242826D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197590 5.351219 7.723075 2 9 0 -0.351449 7.412382 1.488962 3 9 0 2.969386 10.153668 4.811158 4 8 0 2.744510 5.923782 5.048025 5 1 0 1.798224 5.735782 4.992920 6 7 0 5.145898 6.096529 1.610928 7 7 0 4.904094 8.155172 2.515769 8 7 0 4.750343 7.200309 3.458157 9 7 0 1.890983 7.721232 8.747829 10 7 0 -0.116466 9.160991 15.935326 11 6 0 5.139594 7.442893 1.429929 12 6 0 4.892690 5.982996 2.900737 13 6 0 4.428733 7.546261 4.818428 14 6 0 2.933036 7.315287 5.139483 15 6 0 2.023392 8.094934 4.132479 16 6 0 1.200374 7.391779 3.247528 17 6 0 0.433755 8.101272 2.335462 18 6 0 0.406878 9.497966 2.325301 19 6 0 1.252944 10.178776 3.177287 20 6 0 2.057615 9.486811 4.038909 21 6 0 2.582356 7.838042 6.474529 22 6 0 2.215822 7.116936 7.596726 23 6 0 1.756141 5.499255 9.344247 24 6 0 1.640009 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067665 26 6 0 1.061390 6.429075 12.131471 27 6 0 0.705766 6.899093 13.385329 28 6 0 0.549582 8.275700 13.592399 29 6 0 0.753436 9.173307 12.535715 30 6 0 1.108329 8.692878 11.286401 31 6 0 0.182252 8.764378 14.884818 32 1 0 5.319713 7.913515 0.472833 33 1 0 4.804481 5.067718 3.467804 34 1 0 1.182469 6.309109 3.206041 35 1 0 -0.322605 9.997897 1.688778 36 1 0 2.599815 8.915536 6.602660 37 1 0 1.593529 4.616947 9.948375 38 1 0 1.182630 5.360135 11.993166 39 1 0 0.549733 6.207023 14.205475 40 1 0 0.632198 10.238558 12.699474 41 1 0 1.267639 9.378800 10.462047 42 1 0 4.684207 8.594220 4.960697 43 1 0 5.018566 6.927916 5.499758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043448 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439572 4.574098 0.966353 0.000000 6 N 6.826884 5.653951 5.607054 4.196444 4.772308 7 N 6.504103 5.406181 3.606368 4.006897 4.651468 8 N 5.303320 5.472749 3.704693 2.860169 3.635291 9 N 2.600210 7.603621 4.751534 4.200939 4.248524 10 N 9.343998 14.553704 11.586846 11.713156 11.624730 11 C 7.254941 5.491445 4.846731 4.597254 5.174349 12 C 5.560364 5.615803 4.974265 3.037932 3.743537 13 C 4.270033 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522245 3.618553 2.365142 2.464171 2.521241 16 C 5.018849 2.345450 3.633507 2.789473 2.479142 17 C 6.300815 1.344499 4.095220 4.176008 3.810433 18 C 7.038332 2.371536 3.629859 5.064834 4.817267 19 C 6.697899 3.616276 2.369882 4.881537 4.830533 20 C 5.540378 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800369 2.877276 2.392822 2.688777 22 C 1.770325 6.631965 4.189151 2.863390 2.976874 23 C 1.686710 8.355088 6.609419 4.428839 4.357954 24 C 2.559288 8.494368 6.074200 4.894456 4.864182 25 C 3.990160 9.714671 7.077527 6.353435 6.299853 26 C 4.678321 10.780817 8.432083 7.298179 7.209888 27 C 6.056615 11.954277 9.446303 8.638191 8.542791 28 C 6.761471 12.167595 9.300130 9.129927 9.053250 29 C 6.313117 11.240658 8.095698 8.401744 8.354754 30 C 5.005045 9.988015 6.893926 7.018712 6.987723 31 C 8.185463 13.474483 10.544044 10.554461 10.470597 32 H 8.299339 5.783229 5.418800 5.614543 6.129812 33 H 4.998358 5.999740 5.571271 2.733757 3.436549 34 H 4.727750 2.553131 4.533223 2.445681 1.975043 35 H 8.022203 2.593386 4.539904 6.106566 5.794903 36 H 3.757855 6.092565 2.208853 3.374674 3.653033 37 H 2.419919 9.119160 7.677191 5.200578 5.084312 38 H 4.389066 10.812188 8.817692 7.140879 7.037294 39 H 6.743096 12.805262 10.473009 9.421049 9.308704 40 H 7.148502 11.603034 8.227708 9.034590 9.001421 41 H 4.958648 9.327620 5.952218 6.590139 6.592757 42 H 4.932652 6.229568 2.322681 3.301710 4.062094 43 H 3.922629 6.719990 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010586 6.935829 6.035555 0.000000 10 N 15.565082 14.363224 13.535503 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011405 15.523677 12 C 1.319322 2.206055 1.346414 6.798544 14.321027 13 C 3.592228 2.428781 1.439948 4.680917 12.118235 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483513 3.303911 2.948106 4.632348 12.042536 16 C 4.463551 3.851725 3.561363 5.553269 12.878059 17 C 5.171869 4.474298 4.550286 6.586835 13.652181 18 C 5.876939 4.697267 5.042646 6.827022 13.624251 19 C 5.854341 4.226520 4.602385 6.121892 12.871625 20 C 5.189084 3.492229 3.579965 5.031795 12.097831 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841307 4.853710 1.340050 8.896628 23 C 8.464715 7.974435 6.819449 2.304577 7.768996 24 C 8.872237 8.023581 7.007091 1.339337 6.856052 25 C 10.294594 9.331485 8.370365 2.436388 5.385378 26 C 11.290510 10.497977 9.456720 3.715767 4.829081 27 C 12.609338 11.719686 10.723716 4.856651 3.506385 28 C 13.016550 11.902439 11.022964 5.057337 2.591653 29 C 12.170097 10.893295 10.112865 4.213148 3.509164 30 C 10.800823 9.571883 8.762045 2.828602 4.830296 31 C 14.420518 13.253690 12.404932 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588495 14.014625 34 H 4.277656 4.211284 3.686126 5.762595 13.109354 35 H 6.717980 5.603385 6.057392 7.740374 14.272597 36 H 6.272697 4.752950 4.177879 2.555495 9.723018 37 H 9.182675 8.872571 7.665648 3.341613 7.708178 38 H 11.137353 10.558531 9.431924 4.075383 5.628036 39 H 13.407444 12.625568 11.581735 5.820453 3.487425 40 H 12.668296 11.238213 10.563712 4.851491 3.491760 41 H 10.205709 8.824081 8.119699 2.464677 5.649777 42 H 4.203875 2.493749 2.050607 4.786082 11.992088 43 H 3.978746 3.228538 2.077084 4.578328 11.842983 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463803 2.517258 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769661 2.560710 1.565043 0.000000 16 C 4.338632 3.967132 3.593591 2.566605 1.398186 17 C 4.837186 4.968775 4.736349 3.837539 2.399219 18 C 5.236755 5.727883 5.118608 4.366369 2.801340 19 C 5.064025 5.561366 4.439494 3.856486 2.418342 20 C 4.525811 4.648635 3.161580 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421494 22 C 6.832574 5.523020 3.577742 2.567447 3.604791 23 C 8.823939 7.182671 5.640570 4.728964 5.828507 24 C 9.024815 7.610193 5.689060 4.789557 5.745712 25 C 10.388017 9.035299 7.007985 6.158270 7.019670 26 C 11.497068 10.004214 8.128205 7.292211 8.227054 27 C 12.762685 11.326793 9.363286 8.551487 9.422389 28 C 13.026414 11.765659 9.620940 8.834877 9.575745 29 C 12.065289 10.961036 8.701242 7.931403 8.566800 30 C 10.722108 9.590840 7.360333 6.558347 7.236952 31 C 14.399847 13.173553 10.993117 10.229283 10.929352 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483177 3.737018 3.829957 2.795546 2.180507 35 H 6.035782 6.692352 6.195195 5.450042 3.885440 36 H 5.947798 5.249886 2.898852 2.193792 2.665980 37 H 9.650102 7.900618 6.552529 5.674572 6.790127 38 H 11.470720 9.839957 8.172711 7.338904 8.365190 39 H 13.631169 12.112331 10.244846 9.439312 10.353798 40 H 12.455320 11.501167 9.152761 8.425724 8.940019 41 H 10.015933 9.046871 6.723180 5.946538 6.502530 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768326 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538723 4.670937 4.970326 4.256545 2.987647 22 C 4.474617 5.641416 6.060487 5.462000 4.277780 23 C 6.407847 7.592250 8.189982 7.757739 6.643651 24 C 6.517457 7.594273 7.959649 7.360590 6.286513 25 C 7.820760 8.806667 9.050999 8.393169 7.398446 26 C 8.937033 9.957508 10.295992 9.709499 8.708144 27 C 10.161810 11.118399 11.365197 10.735914 9.791800 28 C 10.402942 11.258884 11.334100 10.610890 9.747314 29 C 9.468052 10.261414 10.221452 9.425533 8.602028 30 C 8.144004 8.995796 9.024495 8.245395 7.352388 31 C 11.762105 12.569379 12.582928 11.841165 11.030531 32 H 4.994007 5.232325 5.484348 5.383687 5.082662 33 H 4.294109 5.439475 6.345969 6.230628 5.234484 34 H 1.083613 2.128457 3.397949 3.870416 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941723 4.854258 4.841900 3.891403 2.682006 37 H 7.263306 8.452339 9.129280 8.769127 7.671554 38 H 8.978534 10.067069 10.544717 10.047087 9.003624 39 H 11.040995 12.020767 12.328392 11.742669 10.788409 40 H 9.887682 10.583955 10.403014 9.542586 8.809217 41 H 7.483452 8.268544 8.183015 7.328568 6.472435 42 H 4.064223 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793130 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024909 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216439 4.264430 2.793727 29 C 6.470383 5.546247 4.968858 3.756113 2.421038 30 C 5.104666 4.162192 3.793528 2.477668 1.401523 31 C 8.794973 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860512 10.016242 11.359711 33 H 4.653271 5.286629 6.634092 7.234624 8.680105 34 H 3.870444 4.582414 6.217921 6.558608 7.926463 35 H 6.000599 7.046091 9.119494 8.855510 9.882815 36 H 1.085226 2.090594 4.460836 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236977 2.941649 38 H 6.209236 4.845876 2.713861 2.746347 2.166696 39 H 8.158389 6.875999 5.058448 4.652970 3.404579 40 H 6.950937 6.187926 5.914541 4.624443 3.405366 41 H 4.472439 3.771624 4.066815 2.666870 2.148453 42 H 2.698383 3.901787 6.112928 5.920516 7.114299 43 H 2.777342 3.505478 5.240666 5.412084 6.726027 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500429 13.749550 13.964540 12.959595 11.630839 33 H 9.535363 10.886262 11.441274 10.746806 9.377302 34 H 8.927058 10.207509 10.589829 9.768855 8.424967 35 H 11.122130 12.143700 12.059141 10.931325 9.791068 36 H 6.254358 7.325167 7.312271 6.219060 4.920522 37 H 2.886674 4.220067 5.268322 5.306647 4.317285 38 H 1.084647 2.129298 3.385087 3.875415 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320617 9.469735 9.576162 8.553783 7.267130 43 H 7.738715 8.987953 9.342333 8.528646 7.203491 31 32 33 34 35 31 C 0.000000 32 H 15.323929 0.000000 33 H 12.859957 4.163398 0.000000 34 H 11.975918 5.211654 3.837778 0.000000 35 H 13.263179 6.136687 7.332027 4.263156 0.000000 36 H 8.629113 6.780611 5.430799 4.509918 5.818787 37 H 6.600103 10.702230 7.246462 6.963581 10.042268 38 H 4.577256 12.504131 9.267422 8.838219 11.399780 39 H 2.671444 14.637291 11.605967 11.018091 13.107227 40 H 2.674208 13.299224 11.374061 10.289249 11.054636 41 H 4.595268 10.878914 8.945061 7.879078 8.937695 42 H 10.898841 4.583465 3.831372 4.534614 6.143609 43 H 10.716430 5.131479 2.763152 4.512173 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611115 2.214122 0.000000 39 H 8.327165 4.662698 2.451956 0.000000 40 H 6.541639 6.332078 4.959925 4.304430 0.000000 41 H 4.109035 4.800553 4.301304 4.958711 2.479728 42 H 2.672822 7.088578 8.495644 10.404735 8.888830 43 H 3.319245 6.071380 7.703031 9.812220 9.057399 41 42 43 41 H 0.000000 42 H 6.523293 0.000000 43 H 6.685850 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168468 0.0584988 0.0554103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5279387479 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 943 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2920 1786. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 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 0.000000922 0.000000069 0.000000242 2 9 -0.000001264 -0.000001436 0.000000657 3 9 -0.000001312 -0.000000036 -0.000000541 4 8 0.000000029 -0.000000127 0.000000079 5 1 0.000000124 -0.000000338 0.000000329 6 7 -0.000000789 0.000000239 -0.000000500 7 7 -0.000001249 0.000000285 -0.000000769 8 7 -0.000000722 0.000000366 -0.000000525 9 7 0.000000424 0.000000159 0.000000086 10 7 0.000001734 0.000000455 0.000000382 11 6 -0.000001330 0.000000224 -0.000000732 12 6 -0.000000546 0.000000284 -0.000000530 13 6 -0.000000462 0.000000416 -0.000000559 14 6 -0.000000330 0.000000016 -0.000000165 15 6 -0.000000845 -0.000000291 -0.000000057 16 6 -0.000000863 -0.000000784 0.000000247 17 6 -0.000001307 -0.000001117 0.000000324 18 6 -0.000001674 -0.000001019 0.000000227 19 6 -0.000001654 -0.000000929 -0.000000064 20 6 -0.000001324 -0.000000306 -0.000000260 21 6 -0.000000184 0.000000082 -0.000000128 22 6 0.000000280 0.000000131 0.000000009 23 6 0.000001182 0.000000200 0.000000417 24 6 0.000000926 0.000000177 0.000000228 25 6 0.000001099 0.000000229 0.000000265 26 6 0.000001639 0.000000317 0.000000409 27 6 0.000001813 0.000000294 0.000000425 28 6 0.000001429 0.000000377 0.000000316 29 6 0.000000906 0.000000318 0.000000079 30 6 0.000000725 0.000000249 0.000000128 31 6 0.000001579 0.000000414 0.000000366 32 1 -0.000001673 0.000000145 -0.000000803 33 1 -0.000000078 0.000000375 -0.000000329 34 1 -0.000000508 -0.000000774 0.000000402 35 1 -0.000002001 -0.000001424 0.000000300 36 1 -0.000000474 0.000000104 -0.000000277 37 1 0.000001648 0.000000211 0.000000520 38 1 0.000001933 0.000000355 0.000000527 39 1 0.000002212 0.000000426 0.000000582 40 1 0.000000607 0.000000272 0.000000042 41 1 0.000000321 0.000000175 -0.000000005 42 1 -0.000000794 0.000000521 -0.000000733 43 1 -0.000000152 0.000000695 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000022 Search for a local minimum. Step number 234 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -1.73D-11 DEPred=-3.24D-12 R= 5.33D+00 Trust test= 5.33D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-6.16746488D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 -0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 -0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 0.00000 0.00000 0.00000 0.00000 2.55183 R10 2.49404 -0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 -0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 0.00000 0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58327 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 -0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83761 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 A41 2.09584 0.00000 0.00000 0.00000 0.00000 2.09585 A42 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 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2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86810 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 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0.00000 0.00003 0.00003 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.197804D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197578 5.351219 7.723074 2 9 0 -0.351438 7.412394 1.488943 3 9 0 2.969389 10.153667 4.811160 4 8 0 2.744495 5.923782 5.048024 5 1 0 1.798208 5.735786 4.992918 6 7 0 5.145897 6.096525 1.610933 7 7 0 4.904099 8.155167 2.515777 8 7 0 4.750339 7.200303 3.458163 9 7 0 1.890976 7.721232 8.747830 10 7 0 -0.116453 9.160988 15.935333 11 6 0 5.139600 7.442890 1.429937 12 6 0 4.892683 5.982991 2.900741 13 6 0 4.428726 7.546254 4.818433 14 6 0 2.933027 7.315287 5.139482 15 6 0 2.023391 8.094937 4.132474 16 6 0 1.200375 7.391785 3.247518 17 6 0 0.433765 8.101281 2.335448 18 6 0 0.406894 9.497976 2.325286 19 6 0 1.252958 10.178781 3.177277 20 6 0 2.057620 9.486814 4.038905 21 6 0 2.582346 7.838042 6.474528 22 6 0 2.215812 7.116936 7.596725 23 6 0 1.756133 5.499255 9.344247 24 6 0 1.640004 6.842447 9.726897 25 6 0 1.265420 7.317472 11.067667 26 6 0 1.061425 6.429076 12.131482 27 6 0 0.705804 6.899093 13.385341 28 6 0 0.549588 8.275698 13.592404 29 6 0 0.753408 9.173304 12.535712 30 6 0 1.108297 8.692876 11.286396 31 6 0 0.182262 8.764376 14.884824 32 1 0 5.319727 7.913513 0.472843 33 1 0 4.804466 5.067712 3.467806 34 1 0 1.182467 6.309115 3.206031 35 1 0 -0.322583 9.997910 1.688758 36 1 0 2.599806 8.915536 6.602659 37 1 0 1.593518 4.616948 9.948376 38 1 0 1.182692 5.360139 11.993182 39 1 0 0.549799 6.207025 14.205493 40 1 0 0.632145 10.238553 12.699465 41 1 0 1.267581 9.378796 10.462035 42 1 0 4.684204 8.594212 4.960705 43 1 0 5.018554 6.927906 5.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043458 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785881 4.439576 4.574098 0.966353 0.000000 6 N 6.826882 5.653944 5.607053 4.196446 4.772313 7 N 6.504100 5.406179 3.606367 4.006899 4.651472 8 N 5.303316 5.472745 3.704693 2.860170 3.635294 9 N 2.600210 7.603633 4.751535 4.200939 4.248524 10 N 9.343997 14.553727 11.586849 11.713157 11.624731 11 C 7.254939 5.491440 4.846730 4.597256 5.174354 12 C 5.560361 5.615796 4.974264 3.037933 3.743539 13 C 4.270028 5.826954 2.988030 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522249 3.618553 2.365142 2.464171 2.521243 16 C 5.018856 2.345450 3.633507 2.789473 2.479145 17 C 6.300825 1.344499 4.095220 4.176009 3.810436 18 C 7.038341 2.371536 3.629860 5.064834 4.817270 19 C 6.697905 3.616276 2.369882 4.881537 4.830534 20 C 5.540382 4.075424 1.368354 3.766340 3.879130 21 C 2.809128 5.800372 2.877276 2.392822 2.688776 22 C 1.770326 6.631973 4.189152 2.863390 2.976874 23 C 1.686710 8.355103 6.609419 4.428839 4.357956 24 C 2.559289 8.494384 6.074201 4.894456 4.864183 25 C 3.990160 9.714689 7.077528 6.353435 6.299854 26 C 4.678320 10.780849 8.432083 7.298179 7.209895 27 C 6.056614 11.954309 9.446304 8.638191 8.542797 28 C 6.761471 12.167617 9.300132 9.129927 9.053251 29 C 6.313117 11.240666 8.095702 8.401743 8.354751 30 C 5.005045 9.988020 6.893929 7.018712 6.987719 31 C 8.185463 13.474505 10.544046 10.554461 10.470598 32 H 8.299338 5.783224 5.418798 5.614546 6.129818 33 H 4.998355 5.999732 5.571271 2.733757 3.436551 34 H 4.727757 2.553131 4.533223 2.445680 1.975047 35 H 8.022214 2.593386 4.539904 6.106566 5.794906 36 H 3.757855 6.092566 2.208853 3.374674 3.653031 37 H 2.419920 9.119176 7.677192 5.200578 5.084314 38 H 4.389065 10.812231 8.817689 7.140878 7.037305 39 H 6.743096 12.805303 10.473008 9.421049 9.308712 40 H 7.148502 11.603034 8.227714 9.034590 9.001415 41 H 4.958647 9.327612 5.952224 6.590138 6.592748 42 H 4.932646 6.229567 2.322683 3.301710 4.062094 43 H 3.922620 6.719988 3.883142 2.526594 3.471119 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935826 6.035553 0.000000 10 N 15.565079 14.363220 13.535499 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011403 15.523674 12 C 1.319322 2.206055 1.346414 6.798542 14.321023 13 C 3.592228 2.428781 1.439948 4.680914 12.118230 14 C 4.339681 3.387381 2.478443 3.777676 11.369096 15 C 4.483510 3.303910 2.948104 4.632353 12.042544 16 C 4.463547 3.851723 3.561360 5.553277 12.878073 17 C 5.171862 4.474295 4.550282 6.586846 13.652201 18 C 5.876931 4.697263 5.042641 6.827033 13.624274 19 C 5.854334 4.226515 4.602381 6.121901 12.871642 20 C 5.189081 3.492227 3.579963 5.031801 12.097841 21 C 5.767081 4.600306 3.769001 2.378978 9.926759 22 C 6.742132 5.841305 4.853707 1.340050 8.896628 23 C 8.464713 7.974432 6.819444 2.304578 7.768995 24 C 8.872235 8.023578 7.007087 1.339337 6.856052 25 C 10.294592 9.331481 8.370361 2.436388 5.385378 26 C 11.290502 10.497967 9.456708 3.715767 4.829081 27 C 12.609330 11.719676 10.723705 4.856651 3.506385 28 C 13.016547 11.902435 11.022959 5.057337 2.591653 29 C 12.170099 10.893297 10.112867 4.213149 3.509164 30 C 10.800825 9.571886 8.762048 2.828604 4.830296 31 C 14.420515 13.253686 12.404928 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959281 16.437666 33 H 2.150118 3.232440 2.133300 6.588494 14.014621 34 H 4.277652 4.211283 3.686123 5.762603 13.109367 35 H 6.717971 5.603380 6.057387 7.740387 14.272625 36 H 6.272697 4.752950 4.177880 2.555496 9.723020 37 H 9.182673 8.872568 7.665644 3.341613 7.708175 38 H 11.137340 10.558515 9.431906 4.075382 5.628036 39 H 13.407433 12.625555 11.581720 5.820453 3.487425 40 H 12.668302 11.238220 10.563718 4.851493 3.491760 41 H 10.205716 8.824089 8.119709 2.464679 5.649777 42 H 4.203875 2.493749 2.050607 4.786077 11.992081 43 H 3.978746 3.228537 2.077084 4.578322 11.842974 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318098 3.259943 1.547105 0.000000 15 C 4.176079 3.769658 2.560710 1.565043 0.000000 16 C 4.338630 3.967126 3.593590 2.566605 1.398186 17 C 4.837181 4.968769 4.736348 3.837540 2.399219 18 C 5.236749 5.727877 5.118607 4.366369 2.801340 19 C 5.064019 5.561360 4.439493 3.856486 2.418341 20 C 4.525809 4.648632 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497381 1.476007 2.421496 22 C 6.832573 5.523019 3.577739 2.567447 3.604795 23 C 8.823937 7.182668 5.640563 4.728964 5.828513 24 C 9.024813 7.610190 5.689054 4.789557 5.745719 25 C 10.388014 9.035295 7.007980 6.158270 7.019678 26 C 11.497060 10.004204 8.128191 7.292209 8.227065 27 C 12.762677 11.326784 9.363273 8.551487 9.422400 28 C 13.026411 11.765655 9.620934 8.834877 9.575753 29 C 12.065291 10.961038 8.701244 7.931405 8.566804 30 C 10.722110 9.590843 7.360336 6.558349 7.236956 31 C 14.399844 13.173550 10.993112 10.229284 10.929361 32 H 1.081648 3.131129 4.451170 5.275579 4.928656 33 H 3.147490 1.080315 2.847551 3.368736 4.164164 34 H 4.483175 3.737012 3.829955 2.795546 2.180507 35 H 6.035773 6.692344 6.195193 5.450042 3.885440 36 H 5.947798 5.249887 2.898853 2.193792 2.665980 37 H 9.650100 7.900615 6.552523 5.674573 6.790134 38 H 11.470706 9.839942 8.172690 7.338901 8.365203 39 H 13.631158 12.112318 10.244829 9.439310 10.353811 40 H 12.455325 11.501173 9.152768 8.425727 8.940021 41 H 10.015941 9.046880 6.723191 5.946542 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538725 4.670940 4.970330 4.256547 2.987649 22 C 4.474623 5.641424 6.060495 5.462006 4.277783 23 C 6.407857 7.592263 8.189995 7.757749 6.643657 24 C 6.517468 7.594287 7.959663 7.360601 6.286520 25 C 7.820772 8.806683 9.051016 8.393182 7.398454 26 C 8.937053 9.957535 10.296020 9.709518 8.708155 27 C 10.161830 11.118426 11.365225 10.735935 9.791811 28 C 10.402955 11.258903 11.334120 10.610906 9.747323 29 C 9.468058 10.261422 10.221461 9.425541 8.602033 30 C 8.144008 8.995802 9.024502 8.245402 7.352393 31 C 11.762118 12.569398 12.582949 11.841181 11.030541 32 H 4.994005 5.232321 5.484341 5.383681 5.082659 33 H 4.294103 5.439468 6.345962 6.230622 5.234481 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941725 4.854260 4.841902 3.891405 2.682007 37 H 7.263317 8.452353 9.129294 8.769136 7.671560 38 H 8.978559 10.067104 10.544750 10.047110 9.003636 39 H 11.041020 12.020800 12.328426 11.742692 10.788422 40 H 9.887682 10.583956 10.403017 9.542590 8.809221 41 H 7.483447 8.268538 8.183011 7.328567 6.472436 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457162 5.692979 6.160356 5.490160 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024907 4.729670 3.019249 2.507520 1.400915 27 C 7.222352 5.986288 4.403768 3.776261 2.420707 28 C 7.415376 6.329866 5.216438 4.264430 2.793727 29 C 6.470385 5.546248 4.968857 3.756113 2.421038 30 C 5.104668 4.162193 3.793527 2.477668 1.401523 31 C 8.794974 7.743756 6.620881 5.694122 4.223440 32 H 6.596907 7.811435 9.860510 10.016240 11.359708 33 H 4.653271 5.286627 6.634089 7.234620 8.680102 34 H 3.870446 4.582420 6.217931 6.558618 7.926474 35 H 6.000602 7.046101 9.119510 8.855527 9.882835 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941648 38 H 6.209233 4.845875 2.713861 2.746346 2.166696 39 H 8.158388 6.875998 5.058448 4.652970 3.404579 40 H 6.950940 6.187927 5.914539 4.624443 3.405366 41 H 4.472443 3.771625 4.066813 2.666870 2.148453 42 H 2.698381 3.901783 6.112921 5.920509 7.114291 43 H 2.777341 3.505473 5.240656 5.412074 6.726017 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428203 1.401370 0.000000 30 C 2.416848 2.790202 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500422 13.749543 13.964537 12.959597 11.630842 33 H 9.535353 10.886253 11.441270 10.746808 9.377305 34 H 8.927077 10.207528 10.589841 9.768859 8.424970 35 H 11.122164 12.143735 12.059166 10.931337 9.791077 36 H 6.254357 7.325166 7.312272 6.219063 4.920525 37 H 2.886674 4.220066 5.268319 5.306644 4.317283 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875436 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320600 9.469720 9.576155 8.553785 7.267133 43 H 7.738693 8.987934 9.342324 8.528648 7.203494 31 32 33 34 35 31 C 0.000000 32 H 15.323926 0.000000 33 H 12.859953 4.163398 0.000000 34 H 11.975930 5.211653 3.837771 0.000000 35 H 13.263205 6.136678 7.332019 4.263156 0.000000 36 H 8.629114 6.780610 5.430800 4.509918 5.818789 37 H 6.600100 10.702229 7.246459 6.963591 10.042285 38 H 4.577257 12.504119 9.267405 8.838245 11.399821 39 H 2.671444 14.637281 11.605954 11.018115 13.107269 40 H 2.674208 13.299230 11.374067 10.289248 11.054640 41 H 4.595268 10.878921 8.945069 7.879073 8.937691 42 H 10.898834 4.583464 3.831372 4.534612 6.143608 43 H 10.716421 5.131479 2.763153 4.512170 7.244063 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611111 2.214124 0.000000 39 H 8.327163 4.662697 2.451957 0.000000 40 H 6.541643 6.332075 4.959925 4.304430 0.000000 41 H 4.109041 4.800550 4.301304 4.958711 2.479728 42 H 2.672823 7.088570 8.495619 10.404714 8.888838 43 H 3.319246 6.071370 7.702999 9.812194 9.057408 41 42 43 41 H 0.000000 42 H 6.523307 0.000000 43 H 6.685865 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168473 0.0584987 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277501512 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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 3.55D-15 for 2894. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1697 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2894. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2839 1372. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000844 0.000000139 0.000000270 2 9 -0.000001277 -0.000001450 0.000000632 3 9 -0.000001297 -0.000000028 -0.000000523 4 8 0.000000075 0.000000000 0.000000054 5 1 0.000000059 -0.000000364 0.000000320 6 7 -0.000000906 0.000000243 -0.000000572 7 7 -0.000001245 0.000000288 -0.000000738 8 7 -0.000000739 0.000000336 -0.000000626 9 7 0.000000391 0.000000169 0.000000028 10 7 0.000001732 0.000000440 0.000000342 11 6 -0.000001265 0.000000192 -0.000000681 12 6 -0.000000434 0.000000343 -0.000000434 13 6 -0.000000541 0.000000440 -0.000000548 14 6 -0.000000359 -0.000000011 -0.000000156 15 6 -0.000000836 -0.000000436 -0.000000015 16 6 -0.000000823 -0.000000751 0.000000269 17 6 -0.000001251 -0.000001069 0.000000377 18 6 -0.000001686 -0.000001111 0.000000201 19 6 -0.000001749 -0.000000780 -0.000000144 20 6 -0.000001253 -0.000000375 -0.000000187 21 6 -0.000000168 0.000000071 -0.000000169 22 6 0.000000339 0.000000064 0.000000097 23 6 0.000001272 0.000000171 0.000000345 24 6 0.000000903 0.000000197 0.000000241 25 6 0.000001103 0.000000276 0.000000245 26 6 0.000001627 0.000000333 0.000000408 27 6 0.000001786 0.000000415 0.000000455 28 6 0.000001431 0.000000333 0.000000295 29 6 0.000000894 0.000000267 0.000000179 30 6 0.000000752 0.000000204 0.000000103 31 6 0.000001603 0.000000412 0.000000355 32 1 -0.000001679 0.000000146 -0.000000819 33 1 -0.000000078 0.000000360 -0.000000323 34 1 -0.000000527 -0.000000762 0.000000403 35 1 -0.000002015 -0.000001419 0.000000314 36 1 -0.000000484 0.000000103 -0.000000270 37 1 0.000001644 0.000000201 0.000000514 38 1 0.000001916 0.000000333 0.000000520 39 1 0.000002205 0.000000432 0.000000569 40 1 0.000000614 0.000000267 0.000000043 41 1 0.000000328 0.000000179 -0.000000009 42 1 -0.000000772 0.000000523 -0.000000754 43 1 -0.000000136 0.000000677 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002205 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000013 Search for a local minimum. Step number 235 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 2.55D-11 DEPred=-3.20D-12 R=-7.96D+00 Trust test=-7.96D+00 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.40998950D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 -0.00000 0.00000 -0.00000 -0.00000 3.34543 R2 3.18742 -0.00000 0.00000 -0.00000 -0.00000 3.18742 R3 2.54074 0.00000 0.00000 0.00000 0.00000 2.54074 R4 2.58581 -0.00000 0.00000 -0.00000 -0.00000 2.58581 R5 1.82614 0.00000 0.00000 0.00000 0.00000 1.82614 R6 2.65921 -0.00000 0.00000 -0.00000 -0.00000 2.65921 R7 2.56718 -0.00000 0.00000 -0.00000 -0.00000 2.56718 R8 2.49316 0.00000 0.00000 0.00000 0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 0.00000 0.00000 2.49404 R11 2.54435 -0.00000 0.00000 -0.00000 -0.00000 2.54435 R12 2.72111 0.00000 0.00000 0.00000 0.00000 2.72111 R13 2.53233 -0.00000 0.00000 -0.00000 -0.00000 2.53233 R14 2.53098 0.00000 0.00000 0.00000 0.00000 2.53098 R15 2.19575 -0.00000 0.00000 -0.00000 -0.00000 2.19575 R16 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92361 0.00000 0.00000 -0.00000 -0.00000 2.92361 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R21 2.95750 -0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 -0.00000 0.00000 -0.00000 -0.00000 2.78925 R23 2.64219 -0.00000 0.00000 0.00000 0.00000 2.64219 R24 2.63700 0.00000 0.00000 0.00000 0.00000 2.63700 R25 2.62049 -0.00000 0.00000 -0.00000 -0.00000 2.62049 R26 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R27 2.63993 -0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 -0.00000 0.00000 -0.00000 -0.00000 2.60838 R29 2.05905 -0.00000 0.00000 0.00000 0.00000 2.05905 R30 2.58326 0.00000 0.00000 0.00000 0.00000 2.58326 R31 2.61416 0.00000 0.00000 0.00000 0.00000 2.61416 R32 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R33 2.64836 0.00000 0.00000 0.00000 0.00000 2.64836 R34 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R35 2.77965 -0.00000 0.00000 0.00000 0.00000 2.77965 R36 2.64735 0.00000 0.00000 -0.00000 -0.00000 2.64735 R37 2.64849 -0.00000 0.00000 -0.00000 -0.00000 2.64849 R38 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R39 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R40 2.64718 -0.00000 0.00000 -0.00000 -0.00000 2.64718 R41 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R43 2.70177 -0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R45 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R46 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 A1 1.55455 0.00000 0.00000 0.00000 0.00000 1.55455 A2 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A3 1.78713 -0.00000 0.00000 -0.00000 -0.00000 1.78713 A4 1.78530 -0.00000 0.00000 -0.00000 -0.00000 1.78530 A5 1.91596 0.00000 0.00000 0.00000 0.00000 1.91596 A6 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01096 0.00000 0.00000 0.00000 0.00000 2.01096 A10 2.15117 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A11 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A12 1.92541 -0.00000 0.00000 -0.00000 -0.00000 1.92541 A13 2.21648 0.00000 0.00000 -0.00000 -0.00000 2.21648 A14 2.14129 0.00000 0.00000 0.00000 0.00000 2.14129 A15 1.95637 0.00000 0.00000 -0.00000 -0.00000 1.95637 A16 1.87811 -0.00000 0.00000 0.00000 0.00000 1.87811 A17 1.90969 -0.00000 0.00000 -0.00000 -0.00000 1.90969 A18 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A19 1.88380 -0.00000 0.00000 -0.00000 -0.00000 1.88380 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83761 -0.00000 0.00000 0.00000 0.00000 1.83762 A22 1.95295 -0.00000 0.00000 -0.00000 -0.00000 1.95295 A23 1.95754 0.00000 0.00000 0.00000 0.00000 1.95754 A24 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A25 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A26 1.84155 -0.00000 0.00000 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2.01091 -0.00000 0.00000 -0.00000 -0.00000 2.01091 A46 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A47 2.19019 -0.00000 0.00000 0.00000 0.00000 2.19019 A48 2.12468 -0.00000 0.00000 -0.00000 -0.00000 2.12468 A49 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A51 2.23554 0.00000 0.00000 0.00000 0.00000 2.23555 A52 1.99735 -0.00000 0.00000 -0.00000 -0.00000 1.99735 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 2.18891 0.00000 0.00000 0.00000 0.00000 2.18891 A55 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A56 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A57 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A58 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A59 2.10815 0.00000 0.00000 0.00000 0.00000 2.10815 A60 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 A61 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A65 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A66 2.09448 -0.00000 0.00000 0.00000 0.00000 2.09448 A67 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A68 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A69 2.10091 -0.00000 0.00000 -0.00000 -0.00000 2.10091 A70 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A71 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A72 2.09919 -0.00000 0.00000 -0.00000 -0.00000 2.09919 A73 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00535 -0.00000 0.00000 -0.00000 -0.00000 -0.00535 D2 3.08291 0.00000 0.00000 0.00000 0.00000 3.08291 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 0.00000 0.00000 -2.86811 D6 -0.76748 0.00000 0.00000 0.00000 0.00000 -0.76747 D7 1.29820 -0.00000 0.00000 0.00000 0.00000 1.29820 D8 0.00252 -0.00000 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0.05688 D81 0.06756 -0.00000 0.00000 -0.00002 -0.00002 0.06754 D82 -3.07372 -0.00000 0.00000 -0.00002 -0.00002 -3.07374 D83 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D84 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D86 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D91 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.145739D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197586 5.351219 7.723074 2 9 0 -0.351445 7.412387 1.488955 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744504 5.923782 5.048024 5 1 0 1.798218 5.735784 4.992920 6 7 0 5.145897 6.096526 1.610930 7 7 0 4.904096 8.155169 2.515771 8 7 0 4.750342 7.200306 3.458159 9 7 0 1.890981 7.721232 8.747829 10 7 0 -0.116462 9.160990 15.935328 11 6 0 5.139596 7.442891 1.429932 12 6 0 4.892687 5.982994 2.900739 13 6 0 4.428731 7.546259 4.818429 14 6 0 2.933033 7.315287 5.139482 15 6 0 2.023391 8.094936 4.132477 16 6 0 1.200374 7.391782 3.247525 17 6 0 0.433759 8.101276 2.335457 18 6 0 0.406884 9.497970 2.325296 19 6 0 1.252950 10.178778 3.177283 20 6 0 2.057617 9.486813 4.038908 21 6 0 2.582352 7.838042 6.474528 22 6 0 2.215819 7.116936 7.596726 23 6 0 1.756138 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061405 6.429075 12.131475 27 6 0 0.705782 6.899093 13.385334 28 6 0 0.549584 8.275699 13.592401 29 6 0 0.753424 9.173306 12.535714 30 6 0 1.108315 8.692877 11.286399 31 6 0 0.182255 8.764377 14.884820 32 1 0 5.319718 7.913513 0.472836 33 1 0 4.804475 5.067715 3.467805 34 1 0 1.182468 6.309112 3.206037 35 1 0 -0.322597 9.997903 1.688771 36 1 0 2.599812 8.915537 6.602660 37 1 0 1.593525 4.616947 9.948375 38 1 0 1.182656 5.360137 11.993172 39 1 0 0.549760 6.207024 14.205482 40 1 0 0.632175 10.238556 12.699469 41 1 0 1.267614 9.378798 10.462042 42 1 0 4.684206 8.594217 4.960699 43 1 0 5.018562 6.927912 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043452 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653949 5.607054 4.196444 4.772310 7 N 6.504102 5.406180 3.606368 4.006898 4.651469 8 N 5.303318 5.472748 3.704693 2.860169 3.635292 9 N 2.600210 7.603625 4.751535 4.200939 4.248524 10 N 9.343998 14.553712 11.586848 11.713157 11.624730 11 C 7.254940 5.491443 4.846732 4.597254 5.174350 12 C 5.560362 5.615801 4.974265 3.037932 3.743538 13 C 4.270031 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633507 2.789473 2.479143 17 C 6.300819 1.344499 4.095220 4.176008 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631968 4.189152 2.863390 2.976873 23 C 1.686710 8.355094 6.609419 4.428839 4.357954 24 C 2.559289 8.494374 6.074201 4.894456 4.864182 25 C 3.990160 9.714678 7.077527 6.353436 6.299853 26 C 4.678321 10.780830 8.432083 7.298180 7.209891 27 C 6.056614 11.954289 9.446304 8.638192 8.542793 28 C 6.761471 12.167603 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095700 8.401743 8.354752 30 C 5.005045 9.988016 6.893927 7.018712 6.987721 31 C 8.185463 13.474491 10.544045 10.554461 10.470597 32 H 8.299338 5.783227 5.418800 5.614544 6.129814 33 H 4.998356 5.999738 5.571271 2.733757 3.436550 34 H 4.727753 2.553131 4.533223 2.445680 1.975045 35 H 8.022207 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119166 7.677192 5.200578 5.084313 38 H 4.389066 10.812205 8.817691 7.140879 7.037298 39 H 6.743096 12.805278 10.473009 9.421049 9.308707 40 H 7.148502 11.603033 8.227710 9.034590 9.001418 41 H 4.958647 9.327615 5.952221 6.590138 6.592753 42 H 4.932650 6.229567 2.322682 3.301710 4.062094 43 H 3.922625 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565081 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483512 3.303910 2.948105 4.632350 12.042539 16 C 4.463550 3.851724 3.561362 5.553272 12.878064 17 C 5.171867 4.474297 4.550285 6.586839 13.652188 18 C 5.876937 4.697266 5.042645 6.827026 13.624259 19 C 5.854339 4.226518 4.602384 6.121895 12.871632 20 C 5.189084 3.492228 3.579965 5.031797 12.097835 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841306 4.853709 1.340050 8.896628 23 C 8.464714 7.974434 6.819447 2.304577 7.768996 24 C 8.872236 8.023580 7.007090 1.339337 6.856052 25 C 10.294593 9.331484 8.370364 2.436388 5.385378 26 C 11.290506 10.497973 9.456715 3.715767 4.829081 27 C 12.609334 11.719682 10.723712 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893297 10.112866 4.213148 3.509164 30 C 10.800824 9.571885 8.762046 2.828603 4.830296 31 C 14.420517 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014623 34 H 4.277654 4.211283 3.686124 5.762598 13.109359 35 H 6.717978 5.603384 6.057391 7.740379 14.272607 36 H 6.272697 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872570 7.665647 3.341613 7.708177 38 H 11.137347 10.558525 9.431917 4.075383 5.628036 39 H 13.407439 12.625563 11.581729 5.820453 3.487425 40 H 12.668299 11.238216 10.563715 4.851492 3.491760 41 H 10.205712 8.824085 8.119704 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992086 43 H 3.978746 3.228538 2.077084 4.578326 11.842980 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968773 4.736349 3.837539 2.399219 18 C 5.236753 5.727881 5.118608 4.366369 2.801340 19 C 5.064023 5.561364 4.439494 3.856486 2.418341 20 C 4.525811 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577741 2.567447 3.604793 23 C 8.823938 7.182669 5.640567 4.728964 5.828510 24 C 9.024814 7.610192 5.689058 4.789557 5.745715 25 C 10.388016 9.035297 7.007983 6.158270 7.019673 26 C 11.497065 10.004210 8.128199 7.292210 8.227058 27 C 12.762682 11.326789 9.363281 8.551487 9.422393 28 C 13.026413 11.765657 9.620938 8.834877 9.575748 29 C 12.065290 10.961037 8.701243 7.931403 8.566801 30 C 10.722109 9.590841 7.360334 6.558348 7.236953 31 C 14.399846 13.173552 10.993115 10.229283 10.929355 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483176 3.737016 3.829956 2.795546 2.180507 35 H 6.035779 6.692350 6.195194 5.450042 3.885440 36 H 5.947798 5.249886 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552527 5.674573 6.790130 38 H 11.470714 9.839951 8.172702 7.338903 8.365195 39 H 13.631165 12.112326 10.244839 9.439311 10.353803 40 H 12.455322 11.501169 9.152764 8.425725 8.940019 41 H 10.015936 9.046875 6.723185 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474619 5.641419 6.060491 5.462002 4.277781 23 C 6.407851 7.592255 8.189987 7.757743 6.643653 24 C 6.517461 7.594278 7.959654 7.360594 6.286516 25 C 7.820765 8.806673 9.051005 8.393174 7.398449 26 C 8.937041 9.957519 10.296003 9.709507 8.708148 27 C 10.161818 11.118409 11.365208 10.735922 9.791804 28 C 10.402947 11.258891 11.334107 10.610896 9.747317 29 C 9.468054 10.261416 10.221455 9.425535 8.602030 30 C 8.144005 8.995798 9.024497 8.245397 7.352389 31 C 11.762110 12.569386 12.582935 11.841171 11.030535 32 H 4.994006 5.232323 5.484346 5.383685 5.082661 33 H 4.294107 5.439473 6.345967 6.230626 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854258 4.841901 3.891403 2.682006 37 H 7.263310 8.452345 9.129285 8.769130 7.671556 38 H 8.978544 10.067083 10.544730 10.047096 9.003629 39 H 11.041005 12.020780 12.328406 11.742678 10.788414 40 H 9.887681 10.583954 10.403014 9.542587 8.809218 41 H 7.483449 8.268540 8.183013 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016241 11.359710 33 H 4.653271 5.286628 6.634090 7.234622 8.680103 34 H 3.870444 4.582416 6.217924 6.558612 7.926467 35 H 6.000600 7.046095 9.119500 8.855517 9.882822 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158388 6.875999 5.058448 4.652970 3.404579 40 H 6.950939 6.187926 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112926 5.920514 7.114296 43 H 2.777341 3.505476 5.240662 5.412080 6.726023 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500426 13.749548 13.964539 12.959596 11.630841 33 H 9.535358 10.886258 11.441272 10.746806 9.377303 34 H 8.927065 10.207516 10.589833 9.768856 8.424968 35 H 11.122143 12.143713 12.059150 10.931328 9.791070 36 H 6.254358 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320611 9.469730 9.576160 8.553785 7.267132 43 H 7.738706 8.987946 9.342330 8.528647 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975922 5.211653 3.837776 0.000000 35 H 13.263188 6.136684 7.332025 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702229 7.246460 6.963585 10.042274 38 H 4.577257 12.504126 9.267414 8.838229 11.399796 39 H 2.671444 14.637287 11.605961 11.018100 13.107244 40 H 2.674208 13.299227 11.374063 10.289247 11.054636 41 H 4.595268 10.878917 8.945064 7.879075 8.937692 42 H 10.898839 4.583465 3.831372 4.534613 6.143608 43 H 10.716427 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611114 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541640 6.332077 4.959925 4.304430 0.000000 41 H 4.109037 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495635 10.404727 8.888834 43 H 3.319245 6.071376 7.703018 9.812210 9.057403 41 42 43 41 H 0.000000 42 H 6.523300 0.000000 43 H 6.685857 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5278531524 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-110292.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2933 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2498 1710. Error on total polarization charges = 0.00862 SCF Done: E(RPBE1PBE) = -1753.09702378 A.U. after 5 cycles NFock= 5 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 0.000000901 0.000000101 0.000000282 2 9 -0.000001274 -0.000001448 0.000000642 3 9 -0.000001279 -0.000000007 -0.000000508 4 8 0.000000037 -0.000000084 0.000000080 5 1 0.000000114 -0.000000347 0.000000326 6 7 -0.000000804 0.000000231 -0.000000537 7 7 -0.000001252 0.000000262 -0.000000736 8 7 -0.000000722 0.000000361 -0.000000561 9 7 0.000000425 0.000000138 0.000000072 10 7 0.000001737 0.000000448 0.000000366 11 6 -0.000001318 0.000000224 -0.000000734 12 6 -0.000000535 0.000000323 -0.000000473 13 6 -0.000000468 0.000000412 -0.000000550 14 6 -0.000000346 0.000000011 -0.000000172 15 6 -0.000000839 -0.000000373 -0.000000041 16 6 -0.000000846 -0.000000752 0.000000251 17 6 -0.000001282 -0.000001121 0.000000359 18 6 -0.000001713 -0.000001114 0.000000182 19 6 -0.000001671 -0.000000733 -0.000000081 20 6 -0.000001312 -0.000000411 -0.000000240 21 6 -0.000000192 0.000000078 -0.000000104 22 6 0.000000290 0.000000119 0.000000012 23 6 0.000001205 0.000000190 0.000000374 24 6 0.000000925 0.000000196 0.000000203 25 6 0.000001101 0.000000236 0.000000260 26 6 0.000001636 0.000000318 0.000000424 27 6 0.000001804 0.000000347 0.000000437 28 6 0.000001431 0.000000360 0.000000305 29 6 0.000000897 0.000000294 0.000000123 30 6 0.000000726 0.000000252 0.000000130 31 6 0.000001589 0.000000408 0.000000343 32 1 -0.000001673 0.000000146 -0.000000814 33 1 -0.000000077 0.000000373 -0.000000333 34 1 -0.000000514 -0.000000764 0.000000401 35 1 -0.000002010 -0.000001412 0.000000298 36 1 -0.000000474 0.000000089 -0.000000277 37 1 0.000001650 0.000000218 0.000000515 38 1 0.000001927 0.000000351 0.000000523 39 1 0.000002210 0.000000431 0.000000571 40 1 0.000000613 0.000000264 0.000000040 41 1 0.000000325 0.000000175 -0.000000004 42 1 -0.000000791 0.000000515 -0.000000738 43 1 -0.000000151 0.000000698 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002210 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000031 RMS 0.000000009 Search for a local minimum. Step number 236 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 2.27D-12 DEPred=-1.15D-12 R=-1.98D+00 Trust test=-1.98D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00133 0.00299 0.00422 0.00438 0.00658 Eigenvalues --- 0.01158 0.01522 0.01571 0.01692 0.01800 Eigenvalues --- 0.01837 0.01838 0.01942 0.02058 0.02073 Eigenvalues --- 0.02076 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02312 Eigenvalues --- 0.02411 0.02474 0.02501 0.02525 0.02585 Eigenvalues --- 0.02693 0.03985 0.04349 0.04708 0.05081 Eigenvalues --- 0.05528 0.06337 0.06666 0.07136 0.07327 Eigenvalues --- 0.07647 0.08452 0.09383 0.12038 0.12728 Eigenvalues --- 0.15242 0.15739 0.15825 0.15950 0.15965 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16150 Eigenvalues --- 0.16238 0.16570 0.18877 0.21105 0.22042 Eigenvalues --- 0.22586 0.22982 0.23060 0.23662 0.23763 Eigenvalues --- 0.23834 0.24342 0.24771 0.24845 0.24967 Eigenvalues --- 0.25073 0.25312 0.25857 0.25957 0.26403 Eigenvalues --- 0.27614 0.29054 0.32285 0.33884 0.34371 Eigenvalues --- 0.34445 0.34820 0.35004 0.35237 0.35350 Eigenvalues --- 0.35370 0.35402 0.35450 0.35589 0.35823 Eigenvalues --- 0.35859 0.35992 0.36322 0.36707 0.40284 Eigenvalues --- 0.40824 0.41251 0.41538 0.42218 0.42497 Eigenvalues --- 0.43311 0.44458 0.45007 0.45664 0.46133 Eigenvalues --- 0.46575 0.46671 0.47157 0.47614 0.49159 Eigenvalues --- 0.49630 0.51270 0.51719 0.52488 0.52914 Eigenvalues --- 0.53837 0.54312 0.55277 0.56013 0.57154 Eigenvalues --- 0.60252 0.67766 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.44600435D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32535183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34543 0.00000 0.00000 0.00000 0.00000 3.34543 R2 3.18742 0.00000 0.00000 0.00000 0.00000 3.18742 R3 2.54074 -0.00000 0.00000 -0.00000 -0.00000 2.54074 R4 2.58581 0.00000 0.00000 0.00000 0.00000 2.58581 R5 1.82614 -0.00000 0.00000 -0.00000 -0.00000 1.82614 R6 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R7 2.56718 0.00000 0.00000 0.00000 0.00000 2.56718 R8 2.49316 0.00000 0.00000 -0.00000 -0.00000 2.49316 R9 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 R10 2.49404 0.00000 0.00000 -0.00000 -0.00000 2.49404 R11 2.54435 0.00000 0.00000 0.00000 0.00000 2.54435 R12 2.72111 -0.00000 0.00000 -0.00000 -0.00000 2.72111 R13 2.53233 0.00000 0.00000 0.00000 0.00000 2.53233 R14 2.53098 -0.00000 0.00000 -0.00000 -0.00000 2.53098 R15 2.19575 0.00000 0.00000 0.00000 0.00000 2.19575 R16 2.04402 -0.00000 0.00000 -0.00000 -0.00000 2.04402 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92361 0.00000 0.00000 0.00000 0.00000 2.92361 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R21 2.95750 0.00000 0.00000 -0.00000 -0.00000 2.95750 R22 2.78925 0.00000 0.00000 0.00000 0.00000 2.78925 R23 2.64219 0.00000 0.00000 -0.00000 -0.00000 2.64219 R24 2.63700 -0.00000 0.00000 -0.00000 -0.00000 2.63700 R25 2.62049 -0.00000 0.00000 0.00000 0.00000 2.62049 R26 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R27 2.63993 0.00000 0.00000 -0.00000 -0.00000 2.63993 R28 2.60838 0.00000 0.00000 0.00000 0.00000 2.60838 R29 2.05905 0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.58326 -0.00000 0.00000 -0.00000 -0.00000 2.58326 R31 2.61416 -0.00000 0.00000 -0.00000 -0.00000 2.61416 R32 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R33 2.64836 -0.00000 0.00000 -0.00000 -0.00000 2.64836 R34 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 R35 2.77965 0.00000 0.00000 -0.00000 -0.00000 2.77965 R36 2.64735 0.00000 0.00000 0.00000 0.00000 2.64735 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64849 R38 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R39 2.04969 -0.00000 0.00000 0.00000 0.00000 2.04969 R40 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R43 2.70177 0.00000 0.00000 0.00000 0.00000 2.70177 R44 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R46 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 A1 1.55455 -0.00000 0.00000 -0.00000 -0.00000 1.55455 A2 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A3 1.78713 -0.00000 0.00000 0.00000 0.00000 1.78713 A4 1.78530 0.00000 0.00000 0.00000 0.00000 1.78530 A5 1.91596 -0.00000 0.00000 -0.00000 -0.00000 1.91596 A6 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01096 -0.00000 0.00000 -0.00000 -0.00000 2.01096 A10 2.15117 0.00000 0.00000 0.00000 0.00000 2.15117 A11 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A12 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21648 -0.00000 0.00000 0.00000 0.00000 2.21648 A14 2.14129 -0.00000 0.00000 -0.00000 -0.00000 2.14129 A15 1.95637 -0.00000 0.00000 0.00000 0.00000 1.95637 A16 1.87811 0.00000 0.00000 -0.00000 -0.00000 1.87811 A17 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A18 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A19 1.88380 -0.00000 0.00000 0.00000 0.00000 1.88380 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83762 0.00000 0.00000 -0.00000 -0.00000 1.83762 A22 1.95295 0.00000 0.00000 0.00000 0.00000 1.95295 A23 1.95754 -0.00000 0.00000 -0.00000 -0.00000 1.95754 A24 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A25 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A26 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 A27 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A28 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A29 2.06419 -0.00000 0.00000 0.00000 0.00000 2.06419 A30 2.07647 -0.00000 0.00000 0.00000 0.00000 2.07647 A31 2.13699 -0.00000 0.00000 -0.00000 -0.00000 2.13699 A32 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A33 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A34 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A35 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A36 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06786 A37 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A38 2.14677 -0.00000 0.00000 0.00000 0.00000 2.14677 A39 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A40 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05398 A41 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A42 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A43 2.22948 0.00000 0.00000 -0.00000 -0.00000 2.22948 A44 2.04274 -0.00000 0.00000 0.00000 0.00000 2.04274 A45 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A46 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A47 2.19019 0.00000 0.00000 -0.00000 -0.00000 2.19019 A48 2.12468 0.00000 0.00000 0.00000 0.00000 2.12468 A49 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A50 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A51 2.23555 -0.00000 0.00000 -0.00000 -0.00000 2.23554 A52 1.99735 0.00000 0.00000 0.00000 0.00000 1.99735 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 2.18891 -0.00000 0.00000 -0.00000 -0.00000 2.18891 A55 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A56 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A57 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A58 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A59 2.10815 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A60 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 A61 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A65 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A66 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09448 A67 2.08903 -0.00000 0.00000 -0.00000 -0.00000 2.08903 A68 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A69 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A70 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07801 0.00000 0.00000 -0.00000 -0.00000 2.07801 A72 2.09919 -0.00000 0.00000 0.00000 0.00000 2.09919 A73 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00535 0.00000 0.00000 0.00000 0.00000 -0.00535 D2 3.08291 -0.00000 0.00000 -0.00000 -0.00000 3.08291 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13473 0.00000 0.00000 -0.00000 -0.00000 3.13473 D5 -2.86811 -0.00000 0.00000 -0.00000 -0.00000 -2.86811 D6 -0.76747 -0.00000 0.00000 -0.00000 -0.00000 -0.76748 D7 1.29820 0.00000 0.00000 -0.00000 -0.00000 1.29820 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.13685 0.00000 0.00000 0.00000 0.00000 3.13685 D10 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D11 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10648 -0.00000 0.00000 -0.00000 -0.00000 -3.10648 D14 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D15 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D16 0.00663 0.00000 0.00000 0.00000 0.00000 0.00663 D17 -3.13563 0.00000 0.00000 -0.00000 -0.00000 -3.13563 D18 3.10427 0.00000 0.00000 0.00000 0.00000 3.10428 D19 -0.03799 -0.00000 0.00000 0.00000 0.00000 -0.03799 D20 1.78242 -0.00000 0.00000 0.00000 0.00000 1.78242 D21 -0.33284 0.00000 0.00000 0.00000 0.00000 -0.33284 D22 -2.41164 -0.00000 0.00000 0.00000 0.00000 -2.41164 D23 -1.31094 -0.00000 0.00000 0.00000 0.00000 -1.31094 D24 2.85699 0.00000 0.00000 0.00000 0.00000 2.85700 D25 0.77819 0.00000 0.00000 0.00000 0.00000 0.77819 D26 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00954 -0.00000 0.00000 -0.00000 -0.00000 -0.00954 D29 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D30 1.14619 0.00000 0.00000 0.00000 0.00000 1.14619 D31 -0.96776 0.00000 0.00000 0.00000 0.00000 -0.96776 D32 -3.01125 0.00000 0.00000 0.00000 0.00000 -3.01125 D33 -3.04700 0.00000 0.00000 0.00000 0.00000 -3.04700 D34 1.12223 0.00000 0.00000 0.00000 0.00000 1.12223 D35 -0.92126 0.00000 0.00000 0.00000 0.00000 -0.92126 D36 -0.95802 0.00000 0.00000 0.00000 0.00000 -0.95802 D37 -3.07197 -0.00000 0.00000 0.00000 0.00000 -3.07197 D38 1.16773 -0.00000 0.00000 0.00000 0.00000 1.16773 D39 -0.04576 0.00000 0.00000 -0.00000 -0.00000 -0.04576 D40 -3.12752 0.00000 0.00000 -0.00000 -0.00000 -3.12752 D41 1.99850 0.00000 0.00000 -0.00000 -0.00000 1.99850 D42 -1.08325 0.00000 0.00000 -0.00000 -0.00000 -1.08325 D43 -2.17921 -0.00000 0.00000 -0.00000 -0.00000 -2.17921 D44 1.02222 -0.00000 0.00000 -0.00000 -0.00000 1.02222 D45 0.09491 0.00000 0.00000 0.00000 0.00000 0.09492 D46 -3.03436 -0.00000 0.00000 0.00000 0.00000 -3.03436 D47 -1.95968 0.00000 0.00000 0.00000 0.00000 -1.95968 D48 1.19423 0.00000 0.00000 0.00000 0.00000 1.19423 D49 2.22541 0.00000 0.00000 0.00000 0.00000 2.22541 D50 -0.90387 0.00000 0.00000 0.00000 0.00000 -0.90386 D51 -3.10682 0.00000 0.00000 0.00000 0.00000 -3.10682 D52 -0.03107 0.00000 0.00000 0.00000 0.00000 -0.03107 D53 -0.02302 0.00000 0.00000 -0.00000 -0.00000 -0.02302 D54 3.05273 -0.00000 0.00000 -0.00000 -0.00000 3.05273 D55 0.05927 -0.00000 0.00000 -0.00000 -0.00000 0.05927 D56 -3.12392 -0.00000 0.00000 -0.00000 -0.00000 -3.12392 D57 -3.02344 0.00000 0.00000 -0.00000 -0.00000 -3.02344 D58 0.07656 -0.00000 0.00000 -0.00000 -0.00000 0.07656 D59 3.13971 -0.00000 0.00000 0.00000 0.00000 3.13971 D60 -0.06140 0.00000 0.00000 0.00000 0.00000 -0.06140 D61 0.06133 0.00000 0.00000 0.00000 0.00000 0.06133 D62 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D63 -3.10815 0.00000 0.00000 -0.00000 -0.00000 -3.10815 D64 0.09636 -0.00000 0.00000 -0.00000 -0.00000 0.09636 D65 0.09379 -0.00000 0.00000 -0.00000 -0.00000 0.09379 D66 -2.98489 -0.00000 0.00000 -0.00000 -0.00000 -2.98489 D67 -0.04026 0.00000 0.00000 0.00000 0.00000 -0.04026 D68 3.03535 0.00000 0.00000 0.00000 0.00000 3.03535 D69 3.05451 -0.00000 0.00000 0.00000 0.00000 3.05451 D70 -0.04451 0.00000 0.00000 0.00000 0.00000 -0.04451 D71 0.08478 0.00000 0.00000 -0.00000 -0.00000 0.08477 D72 -3.11467 -0.00000 0.00000 -0.00000 -0.00000 -3.11468 D73 -3.06895 0.00000 0.00000 0.00000 0.00000 -3.06895 D74 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D75 0.00538 0.00000 0.00000 0.00000 0.00000 0.00538 D76 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D77 -3.12866 -0.00000 0.00000 0.00000 0.00000 -3.12866 D78 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D79 -3.08503 0.00000 0.00000 0.00001 0.00001 -3.08502 D80 0.05688 0.00000 0.00000 0.00001 0.00001 0.05689 D81 0.06754 0.00000 0.00000 0.00002 0.00002 0.06756 D82 -3.07374 0.00000 0.00000 0.00001 0.00001 -3.07372 D83 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D84 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D85 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13413 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 D91 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.680123D-13 Optimization stopped. -- Number of steps exceeded, NStep= 236 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7703 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6867 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3445 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3684 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9664 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4072 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3585 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3193 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3504 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3198 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3464 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4399 -DE/DX = 0.0 ! ! R13 R(9,22) 1.34 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3393 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1619 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0816 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5471 -DE/DX = 0.0 ! ! R19 R(13,42) 1.088 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0929 -DE/DX = 0.0 ! ! R21 R(14,15) 1.565 -DE/DX = 0.0 ! ! R22 R(14,21) 1.476 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3982 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3954 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3867 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0836 -DE/DX = 0.0 ! ! R27 R(17,18) 1.397 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3803 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0896 -DE/DX = 0.0 ! ! R30 R(19,20) 1.367 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3834 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0852 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4015 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0816 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4709 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4009 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4015 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3855 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0846 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4008 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0844 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4014 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4297 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3848 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0846 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0842 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0692 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.1034 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.395 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2901 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7764 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.9842 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1923 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1775 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2193 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2528 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5266 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.318 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.995 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.687 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.092 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6076 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.4172 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.1009 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9338 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6768 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2876 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.8959 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1588 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.733 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.3779 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.5133 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.9238 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.7209 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.2694 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.9732 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.4407 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.4818 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3472 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7656 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.7997 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.4798 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.4148 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.0009 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.0128 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.6842 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.0831 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.1898 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.7397 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0402 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.2167 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7041 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4887 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.7352 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.6067 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3046 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.0873 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4398 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1424 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4151 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6322 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1914 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1764 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6288 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7881 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5825 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.721 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3236 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9553 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1169 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8785 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0046 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6924 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9341 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3735 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6643 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.061 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2746 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9723 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9889 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3063 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.6378 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0013 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.6068 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.3304 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -43.9731 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.3814 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1444 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7281 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.3072 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7332 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2645 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -177.9884 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0733 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5183 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3798 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.6586 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 177.8619 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -2.1765 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.1249 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.0702 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.1768 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.1112 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.6938 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.5871 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5374 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5371 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5465 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9833 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.6718 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.4486 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -172.532 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.5804 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.2993 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -52.7842 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.8904 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.0107 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.9058 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.622 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.1936 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.5057 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.0659 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.8595 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.569 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.4383 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.8559 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -112.2813 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.4245 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.5066 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.7876 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.0078 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.7803 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.3188 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.9086 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.3961 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -178.9873 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.2302 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.3864 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.892 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.5181 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.5141 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.896 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.0838 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.5212 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.3736 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.0215 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.3065 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.9126 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.0107 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.5502 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.8572 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.4578 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.8377 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.8474 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3082 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7105 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.2592 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.1432 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.7585 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.2596 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.8707 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.1112 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8411 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4455 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1408 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5727 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8577 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0773 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1246 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9404 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0515 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9573 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6681 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2376 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0554 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9797 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8507 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1142 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0713 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9691 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9639 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0043 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0195 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9537 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9398 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0056 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197586 5.351219 7.723074 2 9 0 -0.351445 7.412387 1.488955 3 9 0 2.969388 10.153668 4.811159 4 8 0 2.744504 5.923782 5.048024 5 1 0 1.798218 5.735784 4.992920 6 7 0 5.145897 6.096526 1.610930 7 7 0 4.904096 8.155169 2.515771 8 7 0 4.750342 7.200306 3.458159 9 7 0 1.890981 7.721232 8.747829 10 7 0 -0.116462 9.160990 15.935328 11 6 0 5.139596 7.442891 1.429932 12 6 0 4.892687 5.982994 2.900739 13 6 0 4.428731 7.546259 4.818429 14 6 0 2.933033 7.315287 5.139482 15 6 0 2.023391 8.094936 4.132477 16 6 0 1.200374 7.391782 3.247525 17 6 0 0.433759 8.101276 2.335457 18 6 0 0.406884 9.497970 2.325296 19 6 0 1.252950 10.178778 3.177283 20 6 0 2.057617 9.486813 4.038908 21 6 0 2.582352 7.838042 6.474528 22 6 0 2.215819 7.116936 7.596726 23 6 0 1.756138 5.499255 9.344247 24 6 0 1.640007 6.842447 9.726896 25 6 0 1.265421 7.317472 11.067666 26 6 0 1.061405 6.429075 12.131475 27 6 0 0.705782 6.899093 13.385334 28 6 0 0.549584 8.275699 13.592401 29 6 0 0.753424 9.173306 12.535714 30 6 0 1.108315 8.692877 11.286399 31 6 0 0.182255 8.764377 14.884820 32 1 0 5.319718 7.913513 0.472836 33 1 0 4.804475 5.067715 3.467805 34 1 0 1.182468 6.309112 3.206037 35 1 0 -0.322597 9.997903 1.688771 36 1 0 2.599812 8.915537 6.602660 37 1 0 1.593525 4.616947 9.948375 38 1 0 1.182656 5.360137 11.993172 39 1 0 0.549760 6.207024 14.205482 40 1 0 0.632175 10.238556 12.699469 41 1 0 1.267614 9.378798 10.462042 42 1 0 4.684206 8.594217 4.960699 43 1 0 5.018562 6.927912 5.499761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043452 0.000000 3 F 5.669078 5.438712 0.000000 4 O 2.789774 4.946496 4.242477 0.000000 5 H 2.785880 4.439574 4.574098 0.966353 0.000000 6 N 6.826882 5.653949 5.607054 4.196444 4.772310 7 N 6.504102 5.406180 3.606368 4.006898 4.651469 8 N 5.303318 5.472748 3.704693 2.860169 3.635292 9 N 2.600210 7.603625 4.751535 4.200939 4.248524 10 N 9.343998 14.553712 11.586848 11.713157 11.624730 11 C 7.254940 5.491443 4.846732 4.597254 5.174350 12 C 5.560362 5.615801 4.974265 3.037932 3.743538 13 C 4.270031 5.826955 2.988029 2.349843 3.198103 14 C 3.327671 4.911576 2.857538 1.407194 1.950415 15 C 4.522246 3.618553 2.365142 2.464171 2.521242 16 C 5.018852 2.345450 3.633507 2.789473 2.479143 17 C 6.300819 1.344499 4.095220 4.176008 3.810434 18 C 7.038336 2.371536 3.629860 5.064834 4.817268 19 C 6.697901 3.616276 2.369882 4.881536 4.830533 20 C 5.540380 4.075424 1.368354 3.766340 3.879129 21 C 2.809128 5.800370 2.877276 2.392822 2.688777 22 C 1.770325 6.631968 4.189152 2.863390 2.976873 23 C 1.686710 8.355094 6.609419 4.428839 4.357954 24 C 2.559289 8.494374 6.074201 4.894456 4.864182 25 C 3.990160 9.714678 7.077527 6.353436 6.299853 26 C 4.678321 10.780830 8.432083 7.298180 7.209891 27 C 6.056614 11.954289 9.446304 8.638192 8.542793 28 C 6.761471 12.167603 9.300131 9.129927 9.053250 29 C 6.313117 11.240660 8.095700 8.401743 8.354752 30 C 5.005045 9.988016 6.893927 7.018712 6.987721 31 C 8.185463 13.474491 10.544045 10.554461 10.470597 32 H 8.299338 5.783227 5.418800 5.614544 6.129814 33 H 4.998356 5.999738 5.571271 2.733757 3.436550 34 H 4.727753 2.553131 4.533223 2.445680 1.975045 35 H 8.022207 2.593386 4.539904 6.106566 5.794904 36 H 3.757855 6.092565 2.208853 3.374674 3.653032 37 H 2.419919 9.119166 7.677192 5.200578 5.084313 38 H 4.389066 10.812205 8.817691 7.140879 7.037298 39 H 6.743096 12.805278 10.473009 9.421049 9.308707 40 H 7.148502 11.603033 8.227710 9.034590 9.001418 41 H 4.958647 9.327615 5.952221 6.590138 6.592753 42 H 4.932650 6.229567 2.322682 3.301710 4.062094 43 H 3.922625 6.719989 3.883141 2.526595 3.471120 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 2.187933 1.350370 0.000000 9 N 8.010585 6.935828 6.035554 0.000000 10 N 15.565081 14.363223 13.535502 7.600189 0.000000 11 C 1.358491 1.319791 2.079440 8.011404 15.523677 12 C 1.319322 2.206055 1.346414 6.798543 14.321025 13 C 3.592228 2.428781 1.439948 4.680916 12.118233 14 C 4.339680 3.387381 2.478443 3.777675 11.369095 15 C 4.483512 3.303910 2.948105 4.632350 12.042539 16 C 4.463550 3.851724 3.561362 5.553272 12.878064 17 C 5.171867 4.474297 4.550285 6.586839 13.652188 18 C 5.876937 4.697266 5.042645 6.827026 13.624259 19 C 5.854339 4.226518 4.602384 6.121895 12.871632 20 C 5.189084 3.492228 3.579965 5.031797 12.097835 21 C 5.767081 4.600306 3.769001 2.378978 9.926758 22 C 6.742132 5.841306 4.853709 1.340050 8.896628 23 C 8.464714 7.974434 6.819447 2.304577 7.768996 24 C 8.872236 8.023580 7.007090 1.339337 6.856052 25 C 10.294593 9.331484 8.370364 2.436388 5.385378 26 C 11.290506 10.497973 9.456715 3.715767 4.829081 27 C 12.609334 11.719682 10.723712 4.856651 3.506385 28 C 13.016548 11.902438 11.022962 5.057337 2.591653 29 C 12.170098 10.893297 10.112866 4.213148 3.509164 30 C 10.800824 9.571885 8.762046 2.828603 4.830296 31 C 14.420517 13.253689 12.404931 6.455273 1.161939 32 H 2.151026 2.098744 3.121700 8.959282 16.437668 33 H 2.150118 3.232440 2.133300 6.588494 14.014623 34 H 4.277654 4.211283 3.686124 5.762598 13.109359 35 H 6.717978 5.603384 6.057391 7.740379 14.272607 36 H 6.272697 4.752951 4.177880 2.555496 9.723019 37 H 9.182673 8.872570 7.665647 3.341613 7.708177 38 H 11.137347 10.558525 9.431917 4.075383 5.628036 39 H 13.407439 12.625563 11.581729 5.820453 3.487425 40 H 12.668299 11.238216 10.563715 4.851492 3.491760 41 H 10.205712 8.824085 8.119704 2.464678 5.649777 42 H 4.203875 2.493749 2.050607 4.786081 11.992086 43 H 3.978746 3.228538 2.077084 4.578326 11.842980 11 12 13 14 15 11 C 0.000000 12 C 2.086992 0.000000 13 C 3.463802 2.517259 0.000000 14 C 4.318097 3.259942 1.547105 0.000000 15 C 4.176080 3.769660 2.560710 1.565043 0.000000 16 C 4.338631 3.967130 3.593590 2.566605 1.398186 17 C 4.837184 4.968773 4.736349 3.837539 2.399219 18 C 5.236753 5.727881 5.118608 4.366369 2.801340 19 C 5.064023 5.561364 4.439494 3.856486 2.418341 20 C 4.525811 4.648634 3.161579 2.587110 1.395438 21 C 5.669532 4.642287 2.497382 1.476007 2.421495 22 C 6.832574 5.523019 3.577741 2.567447 3.604793 23 C 8.823938 7.182669 5.640567 4.728964 5.828510 24 C 9.024814 7.610192 5.689058 4.789557 5.745715 25 C 10.388016 9.035297 7.007983 6.158270 7.019673 26 C 11.497065 10.004210 8.128199 7.292210 8.227058 27 C 12.762682 11.326789 9.363281 8.551487 9.422393 28 C 13.026413 11.765657 9.620938 8.834877 9.575748 29 C 12.065290 10.961037 8.701243 7.931403 8.566801 30 C 10.722109 9.590841 7.360334 6.558348 7.236953 31 C 14.399846 13.173552 10.993115 10.229283 10.929355 32 H 1.081648 3.131129 4.451170 5.275578 4.928657 33 H 3.147490 1.080315 2.847551 3.368736 4.164167 34 H 4.483176 3.737016 3.829956 2.795546 2.180507 35 H 6.035779 6.692350 6.195194 5.450042 3.885440 36 H 5.947798 5.249886 2.898853 2.193792 2.665980 37 H 9.650101 7.900616 6.552527 5.674573 6.790130 38 H 11.470714 9.839951 8.172702 7.338903 8.365195 39 H 13.631165 12.112326 10.244839 9.439311 10.353803 40 H 12.455322 11.501169 9.152764 8.425725 8.940019 41 H 10.015936 9.046875 6.723185 5.946540 6.502529 42 H 3.741557 3.332475 1.087991 2.175829 2.831107 43 H 4.104066 2.768327 1.092916 2.151579 3.493201 16 17 18 19 20 16 C 0.000000 17 C 1.386704 0.000000 18 C 2.432316 1.396990 0.000000 19 C 2.788377 2.386579 1.380293 0.000000 20 C 2.397980 2.731002 2.379393 1.367005 0.000000 21 C 3.538724 4.670938 4.970328 4.256546 2.987648 22 C 4.474619 5.641419 6.060491 5.462002 4.277781 23 C 6.407851 7.592255 8.189987 7.757743 6.643653 24 C 6.517461 7.594278 7.959654 7.360594 6.286516 25 C 7.820765 8.806673 9.051005 8.393174 7.398449 26 C 8.937041 9.957519 10.296003 9.709507 8.708148 27 C 10.161818 11.118409 11.365208 10.735922 9.791804 28 C 10.402947 11.258891 11.334107 10.610896 9.747317 29 C 9.468054 10.261416 10.221455 9.425535 8.602030 30 C 8.144005 8.995798 9.024497 8.245397 7.352389 31 C 11.762110 12.569386 12.582935 11.841171 11.030535 32 H 4.994006 5.232323 5.484346 5.383685 5.082661 33 H 4.294107 5.439473 6.345967 6.230626 5.234483 34 H 1.083613 2.128457 3.397949 3.870415 3.399609 35 H 3.397208 2.141838 1.089605 2.175024 3.383751 36 H 3.941724 4.854258 4.841901 3.891403 2.682006 37 H 7.263310 8.452345 9.129285 8.769130 7.671556 38 H 8.978544 10.067083 10.544730 10.047096 9.003629 39 H 11.041005 12.020780 12.328406 11.742678 10.788414 40 H 9.887681 10.583954 10.403014 9.542587 8.809218 41 H 7.483449 8.268540 8.183013 7.328566 6.472435 42 H 4.064222 5.020079 5.104665 4.179106 2.923251 43 H 4.457163 5.692980 6.160357 5.490161 4.177231 21 22 23 24 25 21 C 0.000000 22 C 1.383354 0.000000 23 C 3.793131 2.425289 0.000000 24 C 3.529465 2.223630 1.401453 0.000000 25 C 4.806476 3.604289 2.552820 1.470927 0.000000 26 C 6.024908 4.729670 3.019249 2.507520 1.400915 27 C 7.222353 5.986289 4.403769 3.776262 2.420707 28 C 7.415376 6.329865 5.216438 4.264430 2.793727 29 C 6.470384 5.546247 4.968857 3.756113 2.421038 30 C 5.104667 4.162192 3.793528 2.477668 1.401523 31 C 8.794974 7.743756 6.620882 5.694123 4.223440 32 H 6.596907 7.811436 9.860511 10.016241 11.359710 33 H 4.653271 5.286628 6.634090 7.234622 8.680103 34 H 3.870444 4.582416 6.217924 6.558612 7.926467 35 H 6.000600 7.046095 9.119500 8.855517 9.882822 36 H 1.085226 2.090594 4.460837 3.870372 4.926529 37 H 4.839509 3.488187 1.081611 2.236976 2.941649 38 H 6.209235 4.845876 2.713861 2.746347 2.166696 39 H 8.158388 6.875999 5.058448 4.652970 3.404579 40 H 6.950939 6.187926 5.914540 4.624443 3.405366 41 H 4.472441 3.771624 4.066814 2.666870 2.148453 42 H 2.698383 3.901786 6.112926 5.920514 7.114296 43 H 2.777341 3.505476 5.240662 5.412080 6.726023 26 27 28 29 30 26 C 0.000000 27 C 1.385477 0.000000 28 C 2.409623 1.400828 0.000000 29 C 2.790889 2.428202 1.401370 0.000000 30 C 2.416848 2.790201 2.409121 1.384755 0.000000 31 C 3.715837 2.449862 1.429714 2.451888 3.716360 32 H 12.500426 13.749548 13.964539 12.959596 11.630841 33 H 9.535358 10.886258 11.441272 10.746806 9.377303 34 H 8.927065 10.207516 10.589833 9.768856 8.424968 35 H 11.122143 12.143713 12.059150 10.931328 9.791070 36 H 6.254358 7.325166 7.312271 6.219061 4.920523 37 H 2.886674 4.220067 5.268321 5.306646 4.317284 38 H 1.084647 2.129298 3.385087 3.875416 3.407670 39 H 2.147695 1.084410 2.157611 3.410049 3.874597 40 H 3.875435 3.409962 2.157998 1.084563 2.147697 41 H 3.395644 3.874304 3.395813 2.146330 1.084172 42 H 8.320611 9.469730 9.576160 8.553785 7.267132 43 H 7.738706 8.987946 9.342330 8.528647 7.203493 31 32 33 34 35 31 C 0.000000 32 H 15.323928 0.000000 33 H 12.859955 4.163398 0.000000 34 H 11.975922 5.211653 3.837776 0.000000 35 H 13.263188 6.136684 7.332025 4.263156 0.000000 36 H 8.629114 6.780611 5.430800 4.509918 5.818788 37 H 6.600102 10.702229 7.246460 6.963585 10.042274 38 H 4.577257 12.504126 9.267414 8.838229 11.399796 39 H 2.671444 14.637287 11.605961 11.018100 13.107244 40 H 2.674208 13.299227 11.374063 10.289247 11.054636 41 H 4.595268 10.878917 8.945064 7.879075 8.937692 42 H 10.898839 4.583465 3.831372 4.534613 6.143608 43 H 10.716427 5.131479 2.763152 4.512172 7.244064 36 37 38 39 40 36 H 0.000000 37 H 5.539341 0.000000 38 H 6.611114 2.214123 0.000000 39 H 8.327164 4.662698 2.451957 0.000000 40 H 6.541640 6.332077 4.959925 4.304430 0.000000 41 H 4.109037 4.800552 4.301304 4.958711 2.479728 42 H 2.672823 7.088575 8.495635 10.404727 8.888834 43 H 3.319245 6.071376 7.703018 9.812210 9.057403 41 42 43 41 H 0.000000 42 H 6.523300 0.000000 43 H 6.685857 1.782962 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168470 0.0584988 0.0554102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11822 -24.79625 -24.79357 -19.27376 -14.49840 Alpha occ. eigenvalues -- -14.44054 -14.42827 -14.41367 -14.39654 -10.35245 Alpha occ. eigenvalues -- -10.34170 -10.32487 -10.32088 -10.31809 -10.31779 Alpha occ. eigenvalues -- -10.30611 -10.30425 -10.30087 -10.29942 -10.29263 Alpha occ. eigenvalues -- -10.28711 -10.28320 -10.27937 -10.27608 -10.27489 Alpha occ. eigenvalues -- -10.27239 -10.26704 -10.25482 -10.24632 -10.22470 Alpha occ. eigenvalues -- -8.08562 -6.02236 -6.01869 -6.01676 -1.25524 Alpha occ. eigenvalues -- -1.24631 -1.12213 -1.10739 -1.03586 -0.94772 Alpha occ. eigenvalues -- -0.94230 -0.91874 -0.89960 -0.87914 -0.86825 Alpha occ. eigenvalues -- -0.86530 -0.83600 -0.80301 -0.80154 -0.77457 Alpha occ. eigenvalues -- -0.76531 -0.74602 -0.69683 -0.68606 -0.65876 Alpha occ. eigenvalues -- -0.65612 -0.64009 -0.63252 -0.62628 -0.61572 Alpha occ. eigenvalues -- -0.60221 -0.59034 -0.57288 -0.56755 -0.55336 Alpha occ. eigenvalues -- -0.54585 -0.53694 -0.52400 -0.51640 -0.51318 Alpha occ. eigenvalues -- -0.49895 -0.48849 -0.48364 -0.47880 -0.47582 Alpha occ. eigenvalues -- -0.47360 -0.46244 -0.46043 -0.45386 -0.45124 Alpha occ. eigenvalues -- -0.44262 -0.44033 -0.43612 -0.43124 -0.42892 Alpha occ. eigenvalues -- -0.42392 -0.40509 -0.40350 -0.39075 -0.38908 Alpha occ. eigenvalues -- -0.38668 -0.38178 -0.37580 -0.36365 -0.35636 Alpha occ. eigenvalues -- -0.34893 -0.34033 -0.33901 -0.33027 -0.32556 Alpha occ. eigenvalues -- -0.30805 -0.29771 -0.29439 -0.28274 -0.27291 Alpha occ. eigenvalues -- -0.26827 -0.24625 -0.19590 Alpha virt. eigenvalues -- -0.15759 -0.07581 -0.02682 -0.01637 0.00168 Alpha virt. eigenvalues -- 0.00732 0.01062 0.01518 0.03150 0.03582 Alpha virt. eigenvalues -- 0.05620 0.06608 0.08487 0.10172 0.10395 Alpha virt. eigenvalues -- 0.10970 0.11879 0.12967 0.14118 0.14333 Alpha virt. eigenvalues -- 0.15075 0.15518 0.15956 0.16765 0.17165 Alpha virt. eigenvalues -- 0.17749 0.17800 0.18077 0.18550 0.19324 Alpha virt. eigenvalues -- 0.20217 0.20577 0.21078 0.22188 0.22535 Alpha virt. eigenvalues -- 0.23359 0.24221 0.25074 0.25975 0.27067 Alpha virt. eigenvalues -- 0.27513 0.28775 0.29573 0.30399 0.31086 Alpha virt. eigenvalues -- 0.32408 0.33001 0.34469 0.34992 0.35546 Alpha virt. eigenvalues -- 0.36432 0.37575 0.38809 0.40288 0.40566 Alpha virt. eigenvalues -- 0.41573 0.43790 0.44883 0.45696 0.47337 Alpha virt. eigenvalues -- 0.48193 0.48765 0.49607 0.50028 0.50359 Alpha virt. eigenvalues -- 0.50951 0.51924 0.52616 0.53597 0.54039 Alpha virt. eigenvalues -- 0.54230 0.54467 0.55096 0.55330 0.56030 Alpha virt. eigenvalues -- 0.56627 0.56906 0.57889 0.58091 0.58350 Alpha virt. eigenvalues -- 0.59126 0.59604 0.59867 0.60101 0.60392 Alpha virt. eigenvalues -- 0.61122 0.61980 0.62480 0.62839 0.62987 Alpha virt. eigenvalues -- 0.64374 0.64834 0.65438 0.66075 0.66277 Alpha virt. eigenvalues -- 0.66816 0.67221 0.67449 0.67907 0.68907 Alpha virt. eigenvalues -- 0.70678 0.70926 0.71351 0.71943 0.72662 Alpha virt. eigenvalues -- 0.72934 0.73431 0.74334 0.75047 0.76124 Alpha virt. eigenvalues -- 0.76627 0.77620 0.77877 0.78164 0.78867 Alpha virt. eigenvalues -- 0.79376 0.79645 0.80151 0.80658 0.81088 Alpha virt. eigenvalues -- 0.82445 0.82910 0.83607 0.83846 0.84107 Alpha virt. eigenvalues -- 0.84736 0.85219 0.86247 0.86761 0.87048 Alpha virt. eigenvalues -- 0.87479 0.88159 0.88666 0.89016 0.89469 Alpha virt. eigenvalues -- 0.90558 0.90699 0.91023 0.92179 0.92979 Alpha virt. eigenvalues -- 0.93393 0.94543 0.95022 0.95536 0.97002 Alpha virt. eigenvalues -- 0.97843 0.98728 0.99457 1.00088 1.01252 Alpha virt. eigenvalues -- 1.02086 1.03117 1.04614 1.05929 1.06690 Alpha virt. eigenvalues -- 1.08239 1.10518 1.11640 1.12009 1.13228 Alpha virt. eigenvalues -- 1.13642 1.15679 1.16748 1.16916 1.18489 Alpha virt. eigenvalues -- 1.19891 1.20730 1.21891 1.22998 1.23252 Alpha virt. eigenvalues -- 1.24342 1.24621 1.25450 1.26046 1.28182 Alpha virt. eigenvalues -- 1.28352 1.30047 1.30549 1.31043 1.31596 Alpha virt. eigenvalues -- 1.32098 1.33721 1.34982 1.35806 1.35999 Alpha virt. eigenvalues -- 1.36788 1.37004 1.37509 1.37964 1.38721 Alpha virt. eigenvalues -- 1.39526 1.40629 1.41674 1.42587 1.43068 Alpha virt. eigenvalues -- 1.44112 1.44988 1.46243 1.47005 1.47618 Alpha virt. eigenvalues -- 1.48003 1.49349 1.50176 1.50402 1.50993 Alpha virt. eigenvalues -- 1.52133 1.52349 1.53764 1.54421 1.55572 Alpha virt. eigenvalues -- 1.58216 1.58929 1.62006 1.62992 1.64565 Alpha virt. eigenvalues -- 1.66751 1.67344 1.69161 1.70900 1.72247 Alpha virt. eigenvalues -- 1.73295 1.75032 1.76214 1.76776 1.77456 Alpha virt. eigenvalues -- 1.78204 1.78828 1.79591 1.80426 1.81315 Alpha virt. eigenvalues -- 1.82151 1.82562 1.83594 1.83995 1.84968 Alpha virt. eigenvalues -- 1.85941 1.87602 1.88429 1.88860 1.89237 Alpha virt. eigenvalues -- 1.89913 1.91674 1.91902 1.92434 1.92672 Alpha virt. eigenvalues -- 1.93523 1.93573 1.95454 1.95659 1.96469 Alpha virt. eigenvalues -- 1.96507 1.97379 1.97498 1.98861 2.00188 Alpha virt. eigenvalues -- 2.00815 2.01646 2.02997 2.03483 2.03923 Alpha virt. eigenvalues -- 2.05316 2.05653 2.06439 2.07047 2.07728 Alpha virt. eigenvalues -- 2.09019 2.10197 2.10704 2.11327 2.12092 Alpha virt. eigenvalues -- 2.13383 2.13608 2.15373 2.16609 2.17484 Alpha virt. eigenvalues -- 2.19459 2.20659 2.22697 2.23461 2.25047 Alpha virt. eigenvalues -- 2.25256 2.26128 2.27108 2.28238 2.28672 Alpha virt. eigenvalues -- 2.28846 2.30266 2.31107 2.31385 2.32042 Alpha virt. eigenvalues -- 2.32781 2.33364 2.34915 2.36085 2.37373 Alpha virt. eigenvalues -- 2.38312 2.39376 2.39693 2.40150 2.40882 Alpha virt. eigenvalues -- 2.42740 2.43522 2.44101 2.44854 2.45495 Alpha virt. eigenvalues -- 2.47835 2.47901 2.48996 2.49785 2.50030 Alpha virt. eigenvalues -- 2.50596 2.51872 2.52402 2.53546 2.53637 Alpha virt. eigenvalues -- 2.55456 2.56114 2.57669 2.58890 2.60271 Alpha virt. eigenvalues -- 2.60508 2.61093 2.62321 2.63353 2.64065 Alpha virt. eigenvalues -- 2.64503 2.64865 2.65106 2.66657 2.67263 Alpha virt. eigenvalues -- 2.67723 2.68996 2.70417 2.70937 2.71687 Alpha virt. eigenvalues -- 2.72792 2.75248 2.77250 2.77840 2.78842 Alpha virt. eigenvalues -- 2.81519 2.82626 2.83523 2.83861 2.84009 Alpha virt. eigenvalues -- 2.85658 2.88196 2.89868 2.91674 2.94780 Alpha virt. eigenvalues -- 2.96296 2.97128 2.98392 2.99491 3.05353 Alpha virt. eigenvalues -- 3.05733 3.07727 3.08244 3.10305 3.13458 Alpha virt. eigenvalues -- 3.15496 3.17574 3.19315 3.19987 3.22054 Alpha virt. eigenvalues -- 3.26216 3.27538 3.31683 3.34188 3.36970 Alpha virt. eigenvalues -- 3.39917 3.42351 3.42911 3.45641 3.45862 Alpha virt. eigenvalues -- 3.49919 3.52328 3.52816 3.58431 3.68817 Alpha virt. eigenvalues -- 3.80946 3.84761 3.96057 4.04998 4.06036 Alpha virt. eigenvalues -- 4.07187 4.10405 4.12985 4.14310 4.16339 Alpha virt. eigenvalues -- 4.16630 4.18736 4.20030 4.23993 4.24621 Alpha virt. eigenvalues -- 4.30180 4.33843 4.35724 4.39871 4.43193 Alpha virt. eigenvalues -- 4.43813 4.44550 4.48606 4.55085 4.64011 Alpha virt. eigenvalues -- 4.66185 4.72713 4.79990 4.91972 5.23437 Alpha virt. eigenvalues -- 5.52563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.215430 -0.000000 -0.000003 0.022449 -0.000734 0.000000 2 F -0.000000 9.104640 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.146227 0.000010 0.000001 -0.000000 4 O 0.022449 0.000000 0.000010 8.205758 0.289497 -0.000059 5 H -0.000734 0.000000 0.000001 0.289497 0.376910 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000059 0.000004 6.767030 7 N 0.000000 0.000000 -0.000048 0.000116 0.000001 -0.068786 8 N -0.000030 -0.000000 -0.000402 -0.002358 -0.000210 -0.076589 9 N -0.075073 -0.000000 -0.000006 0.000239 0.000006 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000008 0.000006 0.000001 0.450305 12 C 0.000002 -0.000000 -0.000010 0.003791 -0.000334 0.507325 13 C 0.000005 0.000000 -0.003459 -0.068829 0.008383 0.005710 14 C -0.002162 -0.000020 -0.001950 0.200422 -0.025404 -0.000049 15 C 0.000905 0.004404 -0.063460 -0.035749 -0.006079 -0.000095 16 C -0.000027 -0.041935 0.002075 -0.004208 0.004914 -0.000214 17 C -0.000010 0.274630 0.000122 0.000889 0.000001 -0.000012 18 C 0.000001 -0.042653 0.001909 -0.000008 -0.000032 0.000000 19 C -0.000003 0.004102 -0.038957 -0.000078 0.000007 0.000001 20 C -0.000073 0.000043 0.241994 0.002500 0.000400 0.000011 21 C -0.075057 0.000000 -0.002910 -0.056810 -0.003770 -0.000001 22 C 0.267583 0.000000 0.000837 -0.007909 0.001273 0.000000 23 C 0.311647 0.000000 0.000000 0.000632 -0.000153 0.000000 24 C -0.073180 0.000000 -0.000000 0.000024 -0.000002 0.000000 25 C 0.001790 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000129 -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 0.000140 -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 -0.041211 33 H 0.000034 -0.000000 0.000000 0.004459 -0.000169 -0.029606 34 H -0.000068 -0.000828 -0.000015 0.006749 0.001215 0.000005 35 H -0.000000 0.000250 -0.000009 -0.000000 -0.000000 0.000000 36 H 0.004232 -0.000000 0.018909 0.002660 -0.000039 -0.000000 37 H -0.027375 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000009 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 0.000086 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000025 -0.000000 0.013523 0.002870 -0.000196 -0.000175 43 H 0.000959 -0.000000 0.000158 -0.001415 -0.000296 0.000116 7 8 9 10 11 12 1 S 0.000000 -0.000030 -0.075073 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000048 -0.000402 -0.000006 0.000000 0.000008 -0.000010 4 O 0.000116 -0.002358 0.000239 0.000000 0.000006 0.003791 5 H 0.000001 -0.000210 0.000006 0.000000 0.000001 -0.000334 6 N -0.068786 -0.076589 -0.000000 0.000000 0.450305 0.507325 7 N 6.792344 0.280906 -0.000000 0.000000 0.470065 -0.104803 8 N 0.280906 6.761262 0.000000 0.000000 -0.116100 0.372611 9 N -0.000000 0.000000 6.933453 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.722103 0.000000 0.000000 11 C 0.470065 -0.116100 0.000000 0.000000 4.713486 -0.126200 12 C -0.104803 0.372611 -0.000000 0.000000 -0.126200 4.703219 13 C -0.052564 0.232187 -0.000028 -0.000000 0.009089 -0.042372 14 C 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-0.010095 -0.000166 -0.000158 -0.011039 0.000000 25 C -0.004603 -0.035278 0.002628 0.002779 -0.038467 0.000000 26 C 0.002237 0.374475 -0.027155 0.000459 0.004197 0.000000 27 C 0.000073 -0.029479 0.380624 0.003745 0.000430 -0.000000 28 C 0.000001 0.003349 -0.037929 -0.038914 0.003426 0.000000 29 C 0.000001 0.000494 0.003662 0.381299 -0.031855 -0.000000 30 C -0.000163 0.004147 0.000526 -0.027109 0.378558 -0.000000 31 C 0.000000 -0.000197 -0.005029 -0.005183 -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 -0.000089 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 0.000075 0.000429 37 H 0.437658 0.002589 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002589 0.526122 -0.004075 0.000014 -0.000125 0.000000 39 H -0.000002 -0.004075 0.506603 -0.000124 0.000014 0.000000 40 H 0.000000 0.000014 -0.000124 0.506644 -0.003946 0.000000 41 H -0.000008 -0.000125 0.000014 -0.003946 0.505723 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.483283 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017010 43 1 S 0.000959 2 F -0.000000 3 F 0.000158 4 O -0.001415 5 H -0.000296 6 N 0.000116 7 N 0.002503 8 N -0.036665 9 N -0.000024 10 N 0.000000 11 C -0.000210 12 C -0.000937 13 C 0.387351 14 C -0.040892 15 C 0.005884 16 C 0.000006 17 C -0.000000 18 C -0.000000 19 C -0.000000 20 C 0.000013 21 C -0.002391 22 C 0.001017 23 C -0.000002 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.001064 34 H -0.000006 35 H -0.000000 36 H 0.000128 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017010 43 H 0.505504 Mulliken charges: 1 1 S 0.428405 2 F -0.302632 3 F -0.314542 4 O -0.565647 5 H 0.354804 6 N -0.513713 7 N -0.281617 8 N -0.304434 9 N -0.496336 10 N -0.516356 11 C 0.188188 12 C 0.284333 13 C -0.072061 14 C 0.147329 15 C -0.014332 16 C -0.237315 17 C 0.352122 18 C -0.236291 19 C -0.173823 20 C 0.301746 21 C -0.069844 22 C 0.041991 23 C -0.357781 24 C 0.289561 25 C 0.047348 26 C -0.151054 27 C -0.113973 28 C 0.039375 29 C -0.107641 30 C -0.133601 31 C 0.282048 32 H 0.166121 33 H 0.187803 34 H 0.158787 35 H 0.152532 36 H 0.217492 37 H 0.227996 38 H 0.163885 39 H 0.179894 40 H 0.179992 41 H 0.177598 42 H 0.198505 43 H 0.195141 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.428405 2 F -0.302632 3 F -0.314542 4 O -0.210843 6 N -0.513713 7 N -0.281617 8 N -0.304434 9 N -0.496336 10 N -0.516356 11 C 0.354309 12 C 0.472136 13 C 0.321585 14 C 0.147329 15 C -0.014332 16 C -0.078527 17 C 0.352122 18 C -0.083759 19 C -0.173823 20 C 0.301746 21 C 0.147649 22 C 0.041991 23 C -0.129785 24 C 0.289561 25 C 0.047348 26 C 0.012831 27 C 0.065921 28 C 0.039375 29 C 0.072351 30 C 0.043997 31 C 0.282048 Electronic spatial extent (au): = 101854.7613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3795 Y= -9.2207 Z= 6.3742 Tot= 11.2159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.6949 YY= -313.6098 ZZ= -177.7013 XY= -7.9234 XZ= 38.2880 YZ= -34.3605 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.9738 YY= -88.9411 ZZ= 46.9674 XY= -7.9234 XZ= 38.2880 YZ= -34.3605 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1151.4278 YYY= -5626.2634 ZZZ= -5062.3508 XYY= -525.1527 XXY= -1394.4752 XXZ= -1153.7194 XZZ= 63.7845 YZZ= -2248.9152 YYZ= -2005.2085 XYZ= 201.1434 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7823.6917 YYYY= -80678.2263 ZZZZ= -108364.2568 XXXY= -8331.8931 XXXZ= -5420.0587 YYYX= -10194.3230 YYYZ= -37510.6506 ZZZX= -976.0282 ZZZY= -50564.9201 XXYY= -12356.4243 XXZZ= -12446.8705 YYZZ= -34918.5040 XXYZ= -9016.0464 YYXZ= -866.2407 ZZXY= 66.5554 N-N= 2.805527853152D+03 E-N=-9.715585648957D+03 KE= 1.740986889681D+03 IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed Mar 29 06:45:11 2023. Job cpu time: 1 days 7 hours 23 minutes 11.4 seconds. Elapsed time: 0 days 7 hours 51 minutes 22.0 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1